Merge lp:~albertog/siesta/4.1-superc-gamma into lp:siesta/4.1
- 4.1-superc-gamma
- Merge into rel-4.1
Proposed by
Alberto Garcia
Status: | Merged |
---|---|
Merged at revision: | 934 |
Proposed branch: | lp:~albertog/siesta/4.1-superc-gamma |
Merge into: | lp:siesta/4.1 |
Diff against target: |
3918 lines (+766/-858) 42 files modified
Src/Makefile (+45/-44) Src/bands.F (+2/-3) Src/compute_dm.F (+19/-10) Src/compute_rhog.F (+0/-1) Src/diag2g.F (+26/-20) Src/diag3g.F (+26/-25) Src/diagg.F (+5/-1) Src/diagon.F (+9/-43) Src/final_H_f_stress.F (+9/-5) Src/intrinsic_missing.F90 (+1/-6) Src/local_DOS.F (+1/-2) Src/m_gamma.F90 (+0/-18) Src/m_hsx.F (+8/-11) Src/m_ncdf_siesta.F90 (+0/-1) Src/m_transiesta.F90 (+3/-3) Src/pdos.F (+3/-5) Src/pdos2g.F (+23/-21) Src/pdos3g.F (+25/-23) Src/post_scf_work.F (+5/-8) Src/projected_DOS.F (+3/-3) Src/setup_hamiltonian.F (+1/-2) Src/siesta_analysis.F (+3/-5) Src/siesta_init.F (+8/-9) Src/state_init.F (+13/-14) Src/writewave.F (+15/-65) Util/COOP/Makefile (+45/-45) Util/COOP/dm_creator.F90 (+2/-3) Util/COOP/fat.f90 (+2/-3) Util/COOP/io_hs.f90 (+11/-4) Util/COOP/main_vars.f90 (+0/-1) Util/COOP/mprop.f90 (+2/-3) Util/Denchar/Src/Makefile (+45/-45) Util/Gen-basis/Makefile (+45/-45) Util/Grimme/Makefile (+45/-45) Util/Helpers/Makefile (+45/-45) Util/STM/ol-stm/Src/Makefile (+45/-45) Util/SpPivot/Makefile (+45/-45) Util/TS/TBtrans/Makefile (+45/-45) Util/TS/ts2ts/Makefile (+45/-45) Util/TS/tshs2tshs/Makefile (+45/-45) Util/VCA/Makefile (+45/-45) version.info (+1/-1) |
To merge this branch: | bzr merge lp:~albertog/siesta/4.1-superc-gamma |
Related bugs: |
Reviewer | Review Type | Date Requested | Status |
---|---|---|---|
Nick Papior | Pending | ||
Review via email: mp+348268@code.launchpad.net |
Commit message
Description of the change
Removed m_gamma module.
Clarified the relationship (or lack thereof) between 'gamma' in k-point sampling and 'gamma' meaning absence of auxiliary supercell.
HSX files always contain now indxuo information, even if it is trivial.
Note that for medium-sized borderline systems (say, the si64 box), using an auxiliary supercell
increases significantly the time spent in dfscf and rhoofd.
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- 932. By Alberto Garcia
-
Re-instatiate gamma arguments. Update modp. Update TS interfaces
(Thanks to Nick Papior)
The flow of 'gamma' (meaning Gamma-point sampling only) is now more
clear.The new MODP1 now replaces the former MODP.
TranSiesta routines avoid the use of 'not_using_
auxcell' .
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1 | === modified file 'Src/Makefile' | |||
2 | --- Src/Makefile 2018-06-08 09:23:57 +0000 | |||
3 | +++ Src/Makefile 2018-06-26 07:59:48 +0000 | |||
4 | @@ -132,7 +132,7 @@ | |||
5 | 132 | molecularmechanics.o zm_broyden_optim.o \ | 132 | molecularmechanics.o zm_broyden_optim.o \ |
6 | 133 | cell_broyden_optim.o remove_intramol_pressure.o \ | 133 | cell_broyden_optim.o remove_intramol_pressure.o \ |
7 | 134 | m_ntm.o m_dipol.o m_kinetic.o m_rmaxh.o \ | 134 | m_ntm.o m_dipol.o m_kinetic.o m_rmaxh.o \ |
9 | 135 | m_forces.o m_stress.o m_eo.o m_spin.o m_gamma.o m_hsx.o m_fire.o setup_H0.o \ | 135 | m_forces.o m_stress.o m_eo.o m_spin.o m_hsx.o m_fire.o setup_H0.o \ |
10 | 136 | get_kpoints_scale.o get_target_stress.o fire_optim.o zm_fire_optim.o \ | 136 | get_kpoints_scale.o get_target_stress.o fire_optim.o zm_fire_optim.o \ |
11 | 137 | cell_fire_optim.o m_fire_para.o m_fire_mixing.o write_raw_efs.o \ | 137 | cell_fire_optim.o m_fire_para.o m_fire_mixing.o write_raw_efs.o \ |
12 | 138 | pdos2g.o pdos2k.o pdos3g.o pdos3k.o spinorbit.o moments.o \ | 138 | pdos2g.o pdos2k.o pdos3g.o pdos3k.o spinorbit.o moments.o \ |
13 | @@ -549,8 +549,8 @@ | |||
14 | 549 | atomlwf.o: alloc.o atmfuncs.o mneighb.o onmod.o precision.o spatial.o sys.o | 549 | atomlwf.o: alloc.o atmfuncs.o mneighb.o onmod.o precision.o spatial.o sys.o |
15 | 550 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 550 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
16 | 551 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 551 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
19 | 552 | bands.o: files.o get_kpoints_scale.o m_gamma.o m_spin.o parallel.o | 552 | bands.o: files.o get_kpoints_scale.o m_spin.o parallel.o parallelsubs.o |
20 | 553 | bands.o: parallelsubs.o precision.o siesta_geom.o sys.o writewave.o | 553 | bands.o: precision.o siesta_geom.o sys.o writewave.o |
21 | 554 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 554 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
22 | 555 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 555 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
23 | 556 | basis_io.o: precision.o pseudopotential.o radial.o sys.o xml.o | 556 | basis_io.o: precision.o pseudopotential.o radial.o sys.o xml.o |
24 | @@ -631,7 +631,7 @@ | |||
25 | 631 | coceri.o: files.o periodic_table.o precision.o units.o | 631 | coceri.o: files.o periodic_table.o precision.o units.o |
26 | 632 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 632 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
27 | 633 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o m_dminim.o m_energies.o m_eo.o | 633 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o m_dminim.o m_energies.o m_eo.o |
29 | 634 | compute_dm.o: m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o | 634 | compute_dm.o: m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
30 | 635 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o | 635 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
31 | 636 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o | 636 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
32 | 637 | compute_dm.o: sparse_matrices.o sys.o units.o | 637 | compute_dm.o: sparse_matrices.o sys.o units.o |
33 | @@ -646,8 +646,8 @@ | |||
34 | 646 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 646 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
35 | 647 | compute_pw_matrix.o: sparse_matrices.o | 647 | compute_pw_matrix.o: sparse_matrices.o |
36 | 648 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 648 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
39 | 649 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 649 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
40 | 650 | compute_rhog.o: siesta_options.o sparse_matrices.o | 650 | compute_rhog.o: sparse_matrices.o |
41 | 651 | conjgr.o: precision.o | 651 | conjgr.o: precision.o |
42 | 652 | conjgr_old.o: precision.o | 652 | conjgr_old.o: precision.o |
43 | 653 | coor.o: alloc.o parallel.o precision.o siesta_geom.o sys.o units.o zmatrix.o | 653 | coor.o: alloc.o parallel.o precision.o siesta_geom.o sys.o units.o zmatrix.o |
44 | @@ -673,13 +673,15 @@ | |||
45 | 673 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 673 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
46 | 674 | dhscf.o: rhofft.o rhoofd.o siesta_options.o sys.o units.o vmat.o | 674 | dhscf.o: rhofft.o rhoofd.o siesta_options.o sys.o units.o vmat.o |
47 | 675 | diag.o: alloc.o diag_option.o parallel.o precision.o sys.o | 675 | diag.o: alloc.o diag_option.o parallel.o precision.o sys.o |
49 | 676 | diag2g.o: fermid.o parallel.o parallelsubs.o precision.o sys.o | 676 | diag2g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o |
50 | 677 | diag2g.o: sys.o | ||
51 | 677 | diag2k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o | 678 | diag2k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o |
53 | 678 | diag3g.o: fermid.o parallel.o parallelsubs.o precision.o sys.o | 679 | diag3g.o: fermid.o intrinsic_missing.o parallel.o parallelsubs.o precision.o |
54 | 680 | diag3g.o: sys.o | ||
55 | 679 | diag3k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o | 681 | diag3k.o: fermid.o parallel.o parallelsubs.o precision.o sys.o |
56 | 680 | diag_option.o: parallel.o precision.o | 682 | diag_option.o: parallel.o precision.o |
59 | 681 | diagg.o: alloc.o fermid.o m_spin.o parallel.o parallelsubs.o precision.o sys.o | 683 | diagg.o: alloc.o fermid.o intrinsic_missing.o m_spin.o parallel.o |
60 | 682 | diagg.o: writewave.o | 684 | diagg.o: parallelsubs.o precision.o sys.o writewave.o |
61 | 683 | diagk.o: compute_norm.o fermid.o m_spin.o parallel.o parallelsubs.o precision.o | 685 | diagk.o: compute_norm.o fermid.o m_spin.o parallel.o parallelsubs.o precision.o |
62 | 684 | diagk.o: sys.o writewave.o | 686 | diagk.o: sys.o writewave.o |
63 | 685 | diagk_file.o: fermid.o iowfs_netcdf.o parallel.o parallelsubs.o precision.o | 687 | diagk_file.o: fermid.o iowfs_netcdf.o parallel.o parallelsubs.o precision.o |
64 | @@ -721,9 +723,9 @@ | |||
65 | 721 | fft1d.o: parallel.o precision.o sys.o | 723 | fft1d.o: parallel.o precision.o sys.o |
66 | 722 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 724 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
67 | 723 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 725 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
71 | 724 | final_H_f_stress.o: m_dipol.o m_energies.o m_forces.o m_gamma.o m_hsx.o | 726 | final_H_f_stress.o: m_dipol.o m_energies.o m_forces.o m_hsx.o m_mpi_utils.o |
72 | 725 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o | 727 | final_H_f_stress.o: m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o m_ts_io.o |
73 | 726 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o | 728 | final_H_f_stress.o: m_ts_kpoints.o m_ts_options.o metaforce.o |
74 | 727 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | 729 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
75 | 728 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o | 730 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
76 | 729 | final_H_f_stress.o: spinorbit.o sys.o units.o | 731 | final_H_f_stress.o: spinorbit.o sys.o units.o |
77 | @@ -790,8 +792,8 @@ | |||
78 | 790 | ldau_specs.o: precision.o pseudopotential.o radial.o sys.o units.o | 792 | ldau_specs.o: precision.o pseudopotential.o radial.o sys.o units.o |
79 | 791 | listsc.o: alloc.o | 793 | listsc.o: alloc.o |
80 | 792 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o m_energies.o | 794 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o m_energies.o |
83 | 793 | local_DOS.o: m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o parallel.o | 795 | local_DOS.o: m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o siesta_geom.o |
84 | 794 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o sys.o | 796 | local_DOS.o: siesta_options.o sparse_matrices.o sys.o |
85 | 795 | m_broyddj.o: alloc.o m_mpi_utils.o parallel.o precision.o sys.o | 797 | m_broyddj.o: alloc.o m_mpi_utils.o parallel.o precision.o sys.o |
86 | 796 | m_broyddj_nocomm.o: alloc.o parallel.o precision.o sys.o | 798 | m_broyddj_nocomm.o: alloc.o parallel.o precision.o sys.o |
87 | 797 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 799 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
88 | @@ -859,10 +861,10 @@ | |||
89 | 859 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 861 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
90 | 860 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 862 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
91 | 861 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 863 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
96 | 862 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 864 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
97 | 863 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 865 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
98 | 864 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 866 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
99 | 865 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 867 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
100 | 866 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 868 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
101 | 867 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 869 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
102 | 868 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 870 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
103 | @@ -965,7 +967,7 @@ | |||
104 | 965 | m_ts_electrode.o: precision.o sys.o units.o | 967 | m_ts_electrode.o: precision.o sys.o units.o |
105 | 966 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 968 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
106 | 967 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 969 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
108 | 968 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 970 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
109 | 969 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 971 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
110 | 970 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 972 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
111 | 971 | m_ts_electype.o: units.o | 973 | m_ts_electype.o: units.o |
112 | @@ -1157,15 +1159,14 @@ | |||
113 | 1157 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 1159 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
114 | 1158 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 1160 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
115 | 1159 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 1161 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
119 | 1160 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 1162 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
120 | 1161 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 1163 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
118 | 1162 | post_scf_work.o: sparse_matrices.o | ||
121 | 1163 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 1164 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
122 | 1164 | print_spin.o: siesta_cml.o sparse_matrices.o | 1165 | print_spin.o: siesta_cml.o sparse_matrices.o |
123 | 1165 | printmatrix.o: alloc.o | 1166 | printmatrix.o: alloc.o |
127 | 1166 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o m_eo.o | 1167 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o m_eo.o m_spin.o |
128 | 1167 | projected_DOS.o: m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 1168 | projected_DOS.o: parallel.o precision.o siesta_geom.o siesta_options.o |
129 | 1168 | projected_DOS.o: siesta_options.o sparse_matrices.o sys.o units.o | 1169 | projected_DOS.o: sparse_matrices.o sys.o units.o |
130 | 1169 | propor.o: precision.o sys.o | 1170 | propor.o: precision.o sys.o |
131 | 1170 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 1171 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
132 | 1171 | proximity_check.o: precision.o siesta_geom.o siesta_options.o units.o | 1172 | proximity_check.o: precision.o siesta_geom.o siesta_options.o units.o |
133 | @@ -1212,10 +1213,10 @@ | |||
134 | 1212 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 1213 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
135 | 1213 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 1214 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
136 | 1214 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 1215 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
141 | 1215 | setup_hamiltonian.o: m_dipol.o m_energies.o m_gamma.o m_hsx.o m_mpi_utils.o | 1216 | setup_hamiltonian.o: m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o m_ntm.o |
142 | 1216 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o | 1217 | setup_hamiltonian.o: m_partial_charges.o m_rhog.o m_spin.o m_steps.o m_stress.o |
143 | 1217 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o | 1218 | setup_hamiltonian.o: metaforce.o molecularmechanics.o parallel.o siesta_geom.o |
144 | 1218 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o sys.o | 1219 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o sys.o |
145 | 1219 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 1220 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
146 | 1220 | shaper.o: atmfuncs.o mneighb.o precision.o | 1221 | shaper.o: atmfuncs.o mneighb.o precision.o |
147 | 1221 | show_distribution.o: atomlist.o parallel.o parallelsubs.o siesta_geom.o sys.o | 1222 | show_distribution.o: atomlist.o parallel.o parallelsubs.o siesta_geom.o sys.o |
148 | @@ -1226,10 +1227,10 @@ | |||
149 | 1226 | siesta2wannier90.o: parallel.o precision.o siesta_options.o sys.o | 1227 | siesta2wannier90.o: parallel.o precision.o siesta_options.o sys.o |
150 | 1227 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 1228 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
151 | 1228 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 1229 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
156 | 1229 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 1230 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
157 | 1230 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 1231 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
158 | 1231 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 1232 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
159 | 1232 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 1233 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
160 | 1233 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 1234 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
161 | 1234 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 1235 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
162 | 1235 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 1236 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
163 | @@ -1261,7 +1262,7 @@ | |||
164 | 1261 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 1262 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
165 | 1262 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 1263 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
166 | 1263 | siesta_init.o: kpoint_pdos.o ksvinit.o m_check_walltime.o m_cite.o m_energies.o | 1264 | siesta_init.o: kpoint_pdos.o ksvinit.o m_check_walltime.o m_cite.o m_energies.o |
168 | 1264 | siesta_init.o: m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o m_mpi_utils.o | 1265 | siesta_init.o: m_eo.o m_fixed.o m_forces.o m_iostruct.o m_mpi_utils.o |
169 | 1265 | siesta_init.o: m_new_dm.o m_rmaxh.o m_spin.o m_steps.o m_supercell.o m_timer.o | 1266 | siesta_init.o: m_new_dm.o m_rmaxh.o m_spin.o m_steps.o m_supercell.o m_timer.o |
170 | 1266 | siesta_init.o: m_wallclock.o metaforce.o molecularmechanics.o object_debug.o | 1267 | siesta_init.o: m_wallclock.o metaforce.o molecularmechanics.o object_debug.o |
171 | 1267 | siesta_init.o: parallel.o parallelsubs.o projected_DOS.o siesta_cmlsubs.o | 1268 | siesta_init.o: parallel.o parallelsubs.o projected_DOS.o siesta_cmlsubs.o |
172 | @@ -1291,15 +1292,15 @@ | |||
173 | 1291 | state_init.o: alloc.o atomlist.o class_Data2D.o class_SpData1D.o | 1292 | state_init.o: alloc.o atomlist.o class_Data2D.o class_SpData1D.o |
174 | 1292 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 1293 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
175 | 1293 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 1294 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
185 | 1294 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o m_energies.o m_eo.o m_gamma.o | 1295 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o m_energies.o m_eo.o m_mixing.o |
186 | 1295 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o | 1296 | state_init.o: m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o m_pivot_methods.o |
187 | 1296 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o | 1297 | state_init.o: m_rmaxh.o m_sparse.o m_sparsity_handling.o m_spin.o m_steps.o |
188 | 1297 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o | 1298 | state_init.o: m_supercell.o m_test_io.o m_ts_charge.o m_ts_electype.o |
189 | 1298 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o | 1299 | state_init.o: m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o m_ts_options.o |
190 | 1299 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o | 1300 | state_init.o: m_ts_sparse.o m_ts_tri_init.o normalize_dm.o overlap.o parallel.o |
191 | 1300 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o | 1301 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o |
192 | 1301 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o | 1302 | state_init.o: siesta_options.o sparse_matrices.o sys.o units.o write_subs.o |
193 | 1302 | state_init.o: sys.o units.o write_subs.o zmatrix.o | 1303 | state_init.o: zmatrix.o |
194 | 1303 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 1304 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
195 | 1304 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 1305 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
196 | 1305 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 1306 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
197 | 1306 | 1307 | ||
198 | === modified file 'Src/bands.F' | |||
199 | --- Src/bands.F 2018-04-25 11:33:32 +0000 | |||
200 | +++ Src/bands.F 2018-06-26 07:59:48 +0000 | |||
201 | @@ -360,7 +360,6 @@ | |||
202 | 360 | use densematrix, only : Haux, Saux, psi | 360 | use densematrix, only : Haux, Saux, psi |
203 | 361 | use alloc, only : re_alloc, de_alloc | 361 | use alloc, only : re_alloc, de_alloc |
204 | 362 | use files, only : slabel, label_length | 362 | use files, only : slabel, label_length |
205 | 363 | use m_gamma, only : gamma | ||
206 | 364 | use atomlist, only : iaorb, iphorb | 363 | use atomlist, only : iaorb, iphorb |
207 | 365 | use siesta_geom, only : isa | 364 | use siesta_geom, only : isa |
208 | 366 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis | 365 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis |
209 | @@ -396,7 +395,7 @@ | |||
210 | 396 | integer :: ik, il, io, ispin, iu, iu_wfs, iuo, naux, nhs, j | 395 | integer :: ik, il, io, ispin, iu, iu_wfs, iuo, naux, nhs, j |
211 | 397 | 396 | ||
212 | 398 | logical :: SaveParallelOverK | 397 | logical :: SaveParallelOverK |
214 | 399 | 398 | ||
215 | 400 | real(dp) | 399 | real(dp) |
216 | 401 | . Dnew, qs(2), e1, e2, efs(2), emax, emin, Enew, eV, qk, qtot, | 400 | . Dnew, qs(2), e1, e2, efs(2), emax, emin, Enew, eV, qk, qtot, |
217 | 402 | . path, temp, wk, Entropy | 401 | . path, temp, wk, Entropy |
218 | @@ -448,7 +447,7 @@ | |||
219 | 448 | 447 | ||
220 | 449 | rewind (iu_wfs) | 448 | rewind (iu_wfs) |
221 | 450 | 449 | ||
223 | 451 | write(iu_wfs) nk, gamma | 450 | write(iu_wfs) nk, .false. ! nk, Gamma, same file-format in WFS as for Gamma-point |
224 | 452 | write(iu_wfs) nspin | 451 | write(iu_wfs) nspin |
225 | 453 | write(iu_wfs) no_u | 452 | write(iu_wfs) no_u |
226 | 454 | write(iu_wfs) (iaorb(j),labelfis(isa(iaorb(j))), | 453 | write(iu_wfs) (iaorb(j),labelfis(isa(iaorb(j))), |
227 | 455 | 454 | ||
228 | === modified file 'Src/compute_dm.F' | |||
229 | --- Src/compute_dm.F 2018-04-11 12:04:08 +0000 | |||
230 | +++ Src/compute_dm.F 2018-06-26 07:59:48 +0000 | |||
231 | @@ -30,7 +30,6 @@ | |||
232 | 30 | use m_eo | 30 | use m_eo |
233 | 31 | use m_spin, only: spin | 31 | use m_spin, only: spin |
234 | 32 | use m_diagon, only: diagon | 32 | use m_diagon, only: diagon |
235 | 33 | use m_gamma | ||
236 | 34 | use parallel, only: IONode | 33 | use parallel, only: IONode |
237 | 35 | use parallel, only: SIESTA_worker | 34 | use parallel, only: SIESTA_worker |
238 | 36 | use m_compute_ebs_shift, only: compute_ebs_shift | 35 | use m_compute_ebs_shift, only: compute_ebs_shift |
239 | @@ -67,10 +66,6 @@ | |||
240 | 67 | real(dp) :: buffer1 | 66 | real(dp) :: buffer1 |
241 | 68 | integer :: mpierr | 67 | integer :: mpierr |
242 | 69 | 68 | ||
243 | 70 | ! character(15) :: filename, indexstr | ||
244 | 71 | ! character(15), parameter :: fnameform = '(A,A,A)' | ||
245 | 72 | |||
246 | 73 | |||
247 | 74 | !-------------------------------------------------------------------- BEGIN | 69 | !-------------------------------------------------------------------- BEGIN |
248 | 75 | 70 | ||
249 | 76 | if (SIESTA_worker) call timer( 'compute_dm', 1 ) | 71 | if (SIESTA_worker) call timer( 'compute_dm', 1 ) |
250 | @@ -125,6 +120,12 @@ | |||
251 | 125 | $ "The PEXSI solver does not implement "// | 120 | $ "The PEXSI solver does not implement "// |
252 | 126 | $ "non-coll spins or Spin-orbit yet") | 121 | $ "non-coll spins or Spin-orbit yet") |
253 | 127 | endif | 122 | endif |
254 | 123 | if (ionode) then | ||
255 | 124 | ! This should never happen for large-scale calculations... | ||
256 | 125 | if (no_s /= no_u) call die( | ||
257 | 126 | $ "The PEXSI solver cannot work " // | ||
258 | 127 | $ "with an auxiliary supercell") | ||
259 | 128 | endif | ||
260 | 128 | call pexsi_solver(iscf, no_u, no_l, spin%spinor, | 129 | call pexsi_solver(iscf, no_u, no_l, spin%spinor, |
261 | 129 | $ maxnh, numh, listhptr, listh, | 130 | $ maxnh, numh, listhptr, listh, |
262 | 130 | $ H, S, qtot, Dscf, Escf, | 131 | $ H, S, qtot, Dscf, Escf, |
263 | @@ -173,13 +174,13 @@ | |||
264 | 173 | & no_l, maxnh, maxnh, no_u, | 174 | & no_l, maxnh, maxnh, no_u, |
265 | 174 | & numh, listhptr, listh, numh, listhptr, listh, | 175 | & numh, listhptr, listh, numh, listhptr, listh, |
266 | 175 | & H, S, qtot, fixspin, qtots, temp, e1, e2, | 176 | & H, S, qtot, fixspin, qtots, temp, e1, e2, |
268 | 176 | & gamma, xijo, indxuo, nkpnt, kpoint, kweight, | 177 | $ xijo, indxuo, gamma_SCF, nkpnt, kpoint, kweight, |
269 | 177 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, | 178 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, |
270 | 178 | & occtol, iscf, neigwanted) | 179 | & occtol, iscf, neigwanted) |
271 | 179 | Ecorrec = 0.0_dp | 180 | Ecorrec = 0.0_dp |
272 | 180 | PreviousCallDiagon=.true. | 181 | PreviousCallDiagon=.true. |
273 | 181 | elseif (isolve .eq. SOLVE_ORDERN) then | 182 | elseif (isolve .eq. SOLVE_ORDERN) then |
275 | 182 | if (.not. gamma) call die("Cannot do O(N) with k-points.") | 183 | if ( .not. gamma_SCF ) call die("Cannot do O(N) with k-points.") |
276 | 183 | if ( spin%NCol .or. spin%SO ) | 184 | if ( spin%NCol .or. spin%SO ) |
277 | 184 | . call die("Cannot do O(N) with non-coll spins or Spin-orbit") | 185 | . call die("Cannot do O(N) with non-coll spins or Spin-orbit") |
278 | 185 | call ordern(usesavelwf, ioptlwf, na_u, no_u, no_l, lasto, | 186 | call ordern(usesavelwf, ioptlwf, na_u, no_u, no_l, lasto, |
279 | @@ -193,11 +194,18 @@ | |||
280 | 193 | & call die('ERROR: Non-collinear spin calculations | 194 | & call die('ERROR: Non-collinear spin calculations |
281 | 194 | & not yet implemented with OMM!') | 195 | & not yet implemented with OMM!') |
282 | 195 | H_kin => val(H_kin_1D) | 196 | H_kin => val(H_kin_1D) |
284 | 196 | if (gamma) then | 197 | |
285 | 198 | ! Decide which version of OMM to use. | ||
286 | 199 | ! Test based on use of auxiliary supercell | ||
287 | 200 | ! It might still be possible to avoid the complex version | ||
288 | 201 | |||
289 | 202 | if ( no_u == no_s ) then ! Not using an auxiliary supercell | ||
290 | 197 | call dminim(.false., PreviousCallDiagon, iscf, istp, no_l, | 203 | call dminim(.false., PreviousCallDiagon, iscf, istp, no_l, |
291 | 198 | & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, | 204 | & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, |
292 | 199 | & eta, qtots, H, S, H_kin) | 205 | & eta, qtots, H, S, H_kin) |
293 | 200 | else | 206 | else |
294 | 207 | ! When using an auxiliary supercell | ||
295 | 208 | ! (even for gamma point; not optimized yet) | ||
296 | 201 | call zminim(.false., PreviousCallDiagon, iscf, istp, no_l, | 209 | call zminim(.false., PreviousCallDiagon, iscf, istp, no_l, |
297 | 202 | & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, | 210 | & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, |
298 | 203 | & eta, qtots, no_s, xijo, indxuo, nkpnt, kpoint, | 211 | & eta, qtots, no_s, xijo, indxuo, nkpnt, kpoint, |
299 | @@ -211,7 +219,7 @@ | |||
300 | 211 | & no_l, maxnh, maxnh, no_u, | 219 | & no_l, maxnh, maxnh, no_u, |
301 | 212 | & numh, listhptr, listh, numh, listhptr, listh, | 220 | & numh, listhptr, listh, numh, listhptr, listh, |
302 | 213 | & H, S, qtot, fixspin, qtots, temp, e1, e2, | 221 | & H, S, qtot, fixspin, qtots, temp, e1, e2, |
304 | 214 | & gamma, xijo, indxuo, nkpnt, kpoint, kweight, | 222 | $ xijo, indxuo, gamma_SCF, nkpnt, kpoint, kweight, |
305 | 215 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, | 223 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, |
306 | 216 | & occtol, iscf, neigwanted) | 224 | & occtol, iscf, neigwanted) |
307 | 217 | 225 | ||
308 | @@ -220,7 +228,8 @@ | |||
309 | 220 | else if (TSrun) then | 228 | else if (TSrun) then |
310 | 221 | 229 | ||
311 | 222 | call transiesta(iscf,spin%H, block_dist, sparse_pattern, | 230 | call transiesta(iscf,spin%H, block_dist, sparse_pattern, |
313 | 223 | & Gamma, ucell, nsc, isc_off, no_u, na_u, lasto, xa, maxnh, | 231 | & no_u == no_s, ucell, nsc, isc_off, no_u, na_u, |
314 | 232 | & lasto, xa, maxnh, | ||
315 | 224 | & H, S, Dscf, Escf, Ef, Qtot, .false., DE_NEGF ) | 233 | & H, S, Dscf, Escf, Ef, Qtot, .false., DE_NEGF ) |
316 | 225 | 234 | ||
317 | 226 | Ecorrec = 0._dp | 235 | Ecorrec = 0._dp |
318 | 227 | 236 | ||
319 | === modified file 'Src/compute_rhog.F' | |||
320 | --- Src/compute_rhog.F 2016-03-21 22:47:29 +0000 | |||
321 | +++ Src/compute_rhog.F 2018-06-26 07:59:48 +0000 | |||
322 | @@ -28,7 +28,6 @@ | |||
323 | 28 | use m_spin, only: nspin, h_spin_dim | 28 | use m_spin, only: nspin, h_spin_dim |
324 | 29 | use m_dipol | 29 | use m_dipol |
325 | 30 | use alloc, only: re_alloc, de_alloc | 30 | use alloc, only: re_alloc, de_alloc |
326 | 31 | use m_gamma | ||
327 | 32 | use files, only : filesOut_t ! derived type for output file names | 31 | use files, only : filesOut_t ! derived type for output file names |
328 | 33 | 32 | ||
329 | 34 | implicit none | 33 | implicit none |
330 | 35 | 34 | ||
331 | === modified file 'Src/diag2g.F' | |||
332 | --- Src/diag2g.F 2018-04-14 23:14:53 +0000 | |||
333 | +++ Src/diag2g.F 2018-06-26 07:59:48 +0000 | |||
334 | @@ -20,6 +20,8 @@ | |||
335 | 20 | use parallel, only : Node, Nodes, BlockSize | 20 | use parallel, only : Node, Nodes, BlockSize |
336 | 21 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb | 21 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb |
337 | 22 | use m_fermid, only : fermid, stepf | 22 | use m_fermid, only : fermid, stepf |
338 | 23 | use intrinsic_missing, only: MODP | ||
339 | 24 | |||
340 | 23 | #ifdef MPI | 25 | #ifdef MPI |
341 | 24 | use mpi_siesta | 26 | use mpi_siesta |
342 | 25 | #endif | 27 | #endif |
343 | @@ -155,18 +157,19 @@ | |||
344 | 155 | ! needed | 157 | ! needed |
345 | 156 | ! in those cases. | 158 | ! in those cases. |
346 | 157 | 159 | ||
347 | 158 | Saux = dcmplx(0.0_dp, 0.0_dp) | ||
348 | 159 | Haux = dcmplx(0.0_dp, 0.0_dp) | ||
349 | 160 | do io = 1,nuo | 160 | do io = 1,nuo |
350 | 161 | Saux(:,:,:,io) = 0._dp | ||
351 | 162 | Haux(:,:,:,io) = 0._dp | ||
352 | 161 | do j = 1,numh(io) | 163 | do j = 1,numh(io) |
353 | 162 | ind = listhptr(io) + j | 164 | ind = listhptr(io) + j |
354 | 163 | jo = listh(ind) | 165 | jo = listh(ind) |
361 | 164 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 166 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells |
362 | 165 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 167 | Saux(1,jo,1,io) = Saux(1,jo,1,io) + dcmplx( S(ind), 0.0_dp) |
363 | 166 | Haux(1,jo,1,io) = dcmplx(H(ind,1), 0.0_dp) | 168 | Saux(2,jo,2,io) = Saux(2,jo,2,io) + dcmplx( S(ind), 0.0_dp) |
364 | 167 | Haux(2,jo,2,io) = dcmplx(H(ind,2), 0.0_dp) | 169 | Haux(1,jo,1,io) = Haux(1,jo,1,io) + dcmplx(H(ind,1), 0.0_dp) |
365 | 168 | Haux(2,jo,1,io) = dcmplx(H(ind,3), H(ind,4)) | 170 | Haux(2,jo,2,io) = Haux(2,jo,2,io) + dcmplx(H(ind,2), 0.0_dp) |
366 | 169 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 171 | Haux(2,jo,1,io) = Haux(2,jo,1,io) + dcmplx(H(ind,3), H(ind,4)) |
367 | 172 | Haux(1,jo,2,io) = Haux(1,jo,2,io) + dcmplx(H(ind,3),-H(ind,4)) | ||
368 | 170 | enddo | 173 | enddo |
369 | 171 | enddo | 174 | enddo |
370 | 172 | 175 | ||
371 | @@ -178,20 +181,22 @@ | |||
372 | 178 | if (ierror.gt.0) then | 181 | if (ierror.gt.0) then |
373 | 179 | call die('Terminating due to failed diagonalisation') | 182 | call die('Terminating due to failed diagonalisation') |
374 | 180 | elseif (ierror.lt.0) then | 183 | elseif (ierror.lt.0) then |
378 | 181 | ! Repeat diagonalisation with increased memory to handle clustering | 184 | ! Repeat diagonalisation with increased memory to handle clustering |
379 | 182 | Saux = dcmplx(0.0_dp, 0.0_dp) | 185 | |
377 | 183 | Haux = dcmplx(0.0_dp, 0.0_dp) | ||
380 | 184 | do io = 1,nuo | 186 | do io = 1,nuo |
381 | 187 | Saux(:,:,:,io) = 0._dp | ||
382 | 188 | Haux(:,:,:,io) = 0._dp | ||
383 | 185 | do j = 1,numh(io) | 189 | do j = 1,numh(io) |
393 | 186 | ind = listhptr(io) + j | 190 | ind = listhptr(io) + j |
394 | 187 | jo = listh(ind) | 191 | jo = listh(ind) |
395 | 188 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 192 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells |
396 | 189 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 193 | Saux(1,jo,1,io) = Saux(1,jo,1,io) +dcmplx( S(ind), 0.0_dp) |
397 | 190 | Haux(1,jo,1,io) = dcmplx(H(ind,1), 0.0_dp) | 194 | Saux(2,jo,2,io) = Saux(2,jo,2,io) +dcmplx( S(ind), 0.0_dp) |
398 | 191 | Haux(2,jo,2,io) = dcmplx(H(ind,2), 0.0_dp) | 195 | Haux(1,jo,1,io) = Haux(1,jo,1,io) +dcmplx(H(ind,1), 0.0_dp) |
399 | 192 | Haux(2,jo,1,io) = dcmplx(H(ind,3), H(ind,4)) | 196 | Haux(2,jo,2,io) = Haux(2,jo,2,io) +dcmplx(H(ind,2), 0.0_dp) |
400 | 193 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 197 | Haux(2,jo,1,io) = Haux(2,jo,1,io) +dcmplx(H(ind,3), H(ind,4)) |
401 | 194 | enddo | 198 | Haux(1,jo,2,io) = Haux(1,jo,2,io) +dcmplx(H(ind,3),-H(ind,4)) |
402 | 199 | enddo | ||
403 | 195 | enddo | 200 | enddo |
404 | 196 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, | 201 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, |
405 | 197 | . 2*neigwanted,iscf,ierror, 2*BlockSize) | 202 | . 2*neigwanted,iscf,ierror, 2*BlockSize) |
406 | @@ -264,6 +269,7 @@ | |||
407 | 264 | do j = 1,numd(io) | 269 | do j = 1,numd(io) |
408 | 265 | ind = listdptr(io) + j | 270 | ind = listdptr(io) + j |
409 | 266 | jo = listd(ind) | 271 | jo = listd(ind) |
410 | 272 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells | ||
411 | 267 | 273 | ||
412 | 268 | ! | ------- 1,1 ------- ------- 2,1 ------- | | 274 | ! | ------- 1,1 ------- ------- 2,1 ------- | |
413 | 269 | ! | c_{j,up}^* c_{i,up} c_{j,dn}^* c_{i,up) | | 275 | ! | c_{j,up}^* c_{i,up} c_{j,dn}^* c_{i,up) | |
414 | 270 | 276 | ||
415 | === modified file 'Src/diag3g.F' | |||
416 | --- Src/diag3g.F 2017-08-06 11:17:47 +0000 | |||
417 | +++ Src/diag3g.F 2018-06-26 07:59:48 +0000 | |||
418 | @@ -17,6 +17,7 @@ | |||
419 | 17 | use parallel, only : Node, Nodes, BlockSize | 17 | use parallel, only : Node, Nodes, BlockSize |
420 | 18 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb | 18 | use parallelsubs, only : LocalToGlobalOrb,GlobalToLocalOrb |
421 | 19 | use m_fermid, only : fermid, stepf | 19 | use m_fermid, only : fermid, stepf |
422 | 20 | use intrinsic_missing, only: MODP | ||
423 | 20 | #ifdef MPI | 21 | #ifdef MPI |
424 | 21 | use mpi_siesta | 22 | use mpi_siesta |
425 | 22 | #endif | 23 | #endif |
426 | @@ -148,22 +149,19 @@ | |||
427 | 148 | ! D_{i,j}(1,2) = 0.5 ( D_{i,j}(1,2) + D_{i,j}(2,1)^* ) | 149 | ! D_{i,j}(1,2) = 0.5 ( D_{i,j}(1,2) + D_{i,j}(2,1)^* ) |
428 | 149 | ! can not be enforced here. | 150 | ! can not be enforced here. |
429 | 150 | 151 | ||
430 | 151 | Saux = dcmplx(0.0_dp, 0.0_dp) | ||
431 | 152 | Haux = dcmplx(0.0_dp, 0.0_dp) | ||
432 | 153 | do io = 1,nuo | 152 | do io = 1,nuo |
433 | 153 | Saux(:,:,:,io) = 0._dp | ||
434 | 154 | Haux(:,:,:,io) = 0._dp | ||
435 | 154 | do j = 1,numh(io) | 155 | do j = 1,numh(io) |
436 | 155 | ind = listhptr(io) + j | 156 | ind = listhptr(io) + j |
437 | 156 | jo = listh(ind) | 157 | jo = listh(ind) |
448 | 157 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 158 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells |
449 | 158 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 159 | Saux(1,jo,1,io) = Saux(1,jo,1,io) + dcmplx( S(ind), 0.0_dp) |
450 | 159 | Haux(1,jo,1,io) = dcmplx(H(ind,1), H(ind,5)) | 160 | Saux(2,jo,2,io) = Saux(2,jo,2,io) + dcmplx( S(ind), 0.0_dp) |
451 | 160 | Haux(2,jo,2,io) = dcmplx(H(ind,2), H(ind,6)) | 161 | Haux(1,jo,1,io) = Haux(1,jo,1,io) + dcmplx(H(ind,1), H(ind,5)) |
452 | 161 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 162 | Haux(2,jo,2,io) = Haux(2,jo,2,io) + dcmplx(H(ind,2), H(ind,6)) |
453 | 162 | Haux(2,jo,1,io) = dcmplx(H(ind,7), H(ind,8)) | 163 | Haux(1,jo,2,io) = Haux(1,jo,2,io) + dcmplx(H(ind,3),-H(ind,4)) |
454 | 163 | 164 | Haux(2,jo,1,io) = Haux(2,jo,1,io) + dcmplx(H(ind,7), H(ind,8)) | |
445 | 164 | c write(6,'(a,3i5,8f12.6)') 'io/jo/ind/H(ind,1:8) = ', | ||
446 | 165 | c . io, jo, ind, H(ind,1:8) | ||
447 | 166 | |||
455 | 167 | enddo | 165 | enddo |
456 | 168 | enddo | 166 | enddo |
457 | 169 | 167 | ||
458 | @@ -176,20 +174,22 @@ | |||
459 | 176 | call die('Terminating due to failed diagonalisation') | 174 | call die('Terminating due to failed diagonalisation') |
460 | 177 | elseif (ierror.lt.0) then | 175 | elseif (ierror.lt.0) then |
461 | 178 | ! Repeat diagonalisation with increased memory to handle clustering | 176 | ! Repeat diagonalisation with increased memory to handle clustering |
475 | 179 | Saux = dcmplx(0.0_dp, 0.0_dp) | 177 | do io = 1,nuo |
476 | 180 | Haux = dcmplx(0.0_dp, 0.0_dp) | 178 | Saux(:,:,:,io) = 0._dp |
477 | 181 | do io = 1,nuo | 179 | Haux(:,:,:,io) = 0._dp |
478 | 182 | do j = 1,numh(io) | 180 | do j = 1,numh(io) |
479 | 183 | ind = listhptr(io) + j | 181 | ind = listhptr(io) + j |
480 | 184 | jo = listh(ind) | 182 | jo = listh(ind) |
481 | 185 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 183 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells |
482 | 186 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 184 | Saux(1,jo,1,io) = Saux(1,jo,1,io) + dcmplx( S(ind), 0.0_dp) |
483 | 187 | Haux(1,jo,1,io) = dcmplx(H(ind,1), H(ind,5)) | 185 | Saux(2,jo,2,io) = Saux(2,jo,2,io) + dcmplx( S(ind), 0.0_dp) |
484 | 188 | Haux(2,jo,2,io) = dcmplx(H(ind,2), H(ind,6)) | 186 | Haux(1,jo,1,io) = Haux(1,jo,1,io) + dcmplx(H(ind,1), H(ind,5)) |
485 | 189 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 187 | Haux(2,jo,2,io) = Haux(2,jo,2,io) + dcmplx(H(ind,2), H(ind,6)) |
486 | 190 | Haux(2,jo,1,io) = dcmplx(H(ind,7), H(ind,8)) | 188 | Haux(1,jo,2,io) = Haux(1,jo,2,io) + dcmplx(H(ind,3),-H(ind,4)) |
487 | 191 | enddo | 189 | Haux(2,jo,1,io) = Haux(2,jo,1,io) + dcmplx(H(ind,7), H(ind,8)) |
488 | 192 | enddo | 190 | enddo |
489 | 191 | enddo | ||
490 | 192 | |||
491 | 193 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, | 193 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, |
492 | 194 | . 2*neigwanted,iscf,ierror,2*BlockSize) | 194 | . 2*neigwanted,iscf,ierror,2*BlockSize) |
493 | 195 | endif | 195 | endif |
494 | @@ -264,6 +264,7 @@ | |||
495 | 264 | do j = 1,numd(io) | 264 | do j = 1,numd(io) |
496 | 265 | ind = listdptr(io) + j | 265 | ind = listdptr(io) + j |
497 | 266 | jo = listd(ind) | 266 | jo = listd(ind) |
498 | 267 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells | ||
499 | 267 | !------- 1,1 ----------------------------------------------------------- | 268 | !------- 1,1 ----------------------------------------------------------- |
500 | 268 | D11 = caux(1,iio) * dconjg(caux(1,jo)) | 269 | D11 = caux(1,iio) * dconjg(caux(1,jo)) |
501 | 269 | !------- 2,2 ----------------------------------------------------------- | 270 | !------- 2,2 ----------------------------------------------------------- |
502 | 270 | 271 | ||
503 | === modified file 'Src/diagg.F' | |||
504 | --- Src/diagg.F 2017-08-06 09:35:09 +0000 | |||
505 | +++ Src/diagg.F 2018-06-26 07:59:48 +0000 | |||
506 | @@ -90,6 +90,7 @@ | |||
507 | 90 | use m_fermid, only : fermid, fermispin, stepf | 90 | use m_fermid, only : fermid, fermispin, stepf |
508 | 91 | use m_spin, only : spinor_dim, e_spin_dim | 91 | use m_spin, only : spinor_dim, e_spin_dim |
509 | 92 | use alloc | 92 | use alloc |
510 | 93 | use intrinsic_missing, only: MODP | ||
511 | 93 | 94 | ||
512 | 94 | #ifdef MPI | 95 | #ifdef MPI |
513 | 95 | use mpi_siesta | 96 | use mpi_siesta |
514 | @@ -148,7 +149,7 @@ | |||
515 | 148 | 149 | ||
516 | 149 | do ispin = 1,spinor_dim | 150 | do ispin = 1,spinor_dim |
517 | 150 | 151 | ||
519 | 151 | call timer( 'r-eigvec', 1 ) | 152 | call timer( 'r-eigvec', 1 ) |
520 | 152 | call timer( 'r-buildHS', 1 ) | 153 | call timer( 'r-buildHS', 1 ) |
521 | 153 | !$OMP parallel do default(shared), private(io,j,ind,jo) | 154 | !$OMP parallel do default(shared), private(io,j,ind,jo) |
522 | 154 | do io = 1,nuo | 155 | do io = 1,nuo |
523 | @@ -157,6 +158,7 @@ | |||
524 | 157 | do j = 1,numh(io) | 158 | do j = 1,numh(io) |
525 | 158 | ind = listhptr(io) + j | 159 | ind = listhptr(io) + j |
526 | 159 | jo = listh(ind) | 160 | jo = listh(ind) |
527 | 161 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells | ||
528 | 160 | Saux(jo,io) = Saux(jo,io) + S(ind) | 162 | Saux(jo,io) = Saux(jo,io) + S(ind) |
529 | 161 | Haux(jo,io) = Haux(jo,io) + H(ind,ispin) | 163 | Haux(jo,io) = Haux(jo,io) + H(ind,ispin) |
530 | 162 | enddo | 164 | enddo |
531 | @@ -182,6 +184,7 @@ | |||
532 | 182 | do j = 1,numh(io) | 184 | do j = 1,numh(io) |
533 | 183 | ind = listhptr(io) + j | 185 | ind = listhptr(io) + j |
534 | 184 | jo = listh(ind) | 186 | jo = listh(ind) |
535 | 187 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells | ||
536 | 185 | Saux(jo,io) = Saux(jo,io) + S(ind) | 188 | Saux(jo,io) = Saux(jo,io) + S(ind) |
537 | 186 | Haux(jo,io) = Haux(jo,io) + H(ind,ispin) | 189 | Haux(jo,io) = Haux(jo,io) + H(ind,ispin) |
538 | 187 | enddo | 190 | enddo |
539 | @@ -298,6 +301,7 @@ | |||
540 | 298 | do j = 1,numd(io) | 301 | do j = 1,numd(io) |
541 | 299 | ind = listdptr(io) + j | 302 | ind = listdptr(io) + j |
542 | 300 | jo = listd(ind) | 303 | jo = listd(ind) |
543 | 304 | jo = MODP(jo,nuotot) ! To allow auxiliary supercells | ||
544 | 301 | Dnew(ind,ispin) = Dnew(ind,ispin) + qei*paux(jo) | 305 | Dnew(ind,ispin) = Dnew(ind,ispin) + qei*paux(jo) |
545 | 302 | Enew(ind,ispin) = Enew(ind,ispin) + eei*paux(jo) | 306 | Enew(ind,ispin) = Enew(ind,ispin) + eei*paux(jo) |
546 | 303 | enddo | 307 | enddo |
547 | 304 | 308 | ||
548 | === modified file 'Src/diagon.F' | |||
549 | --- Src/diagon.F 2017-08-06 11:17:47 +0000 | |||
550 | +++ Src/diagon.F 2018-06-26 07:59:48 +0000 | |||
551 | @@ -15,7 +15,7 @@ | |||
552 | 15 | subroutine diagon(no, nspin, maxuo, maxnh, maxnd, | 15 | subroutine diagon(no, nspin, maxuo, maxnh, maxnd, |
553 | 16 | . maxo, numh, listhptr, listh, numd, | 16 | . maxo, numh, listhptr, listh, numd, |
554 | 17 | . listdptr, listd, H, S, qtot, fixspin, | 17 | . listdptr, listd, H, S, qtot, fixspin, |
556 | 18 | . qs, temp, e1, e2, gamma, xij, indxuo, nk, | 18 | . qs, temp, e1, e2, xij, indxuo, gamma, nk, |
557 | 19 | . kpoint, wk, eo, qo, Dnew, Enew, ef, efs, | 19 | . kpoint, wk, eo, qo, Dnew, Enew, ef, efs, |
558 | 20 | . Entropy, nuotot, occtol, iscf, neigwanted ) | 20 | . Entropy, nuotot, occtol, iscf, neigwanted ) |
559 | 21 | C ********************************************************************* | 21 | C ********************************************************************* |
560 | @@ -56,13 +56,13 @@ | |||
561 | 56 | C real*8 e1, e2 : Energy range for density-matrix states | 56 | C real*8 e1, e2 : Energy range for density-matrix states |
562 | 57 | C (to find local density of states) | 57 | C (to find local density of states) |
563 | 58 | C Not used if e1 > e2 | 58 | C Not used if e1 > e2 |
564 | 59 | C logical gamma : Only gamma point? | ||
565 | 60 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) | 59 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) |
566 | 61 | C (not used if only gamma point) | 60 | C (not used if only gamma point) |
567 | 62 | C integer indxuo(no) : Index of equivalent orbital in unit cell | 61 | C integer indxuo(no) : Index of equivalent orbital in unit cell |
568 | 63 | C Unit cell orbitals must be the first in | 62 | C Unit cell orbitals must be the first in |
569 | 64 | C orbital lists, i.e. indxuo.le.nuo, with | 63 | C orbital lists, i.e. indxuo.le.nuo, with |
570 | 65 | C nuo the number of orbitals in unit cell | 64 | C nuo the number of orbitals in unit cell |
571 | 65 | C logical Gamma : Whether only the Gamma point is sampled. | ||
572 | 66 | C integer nk : Number of k points | 66 | C integer nk : Number of k points |
573 | 67 | C real*8 kpoint(3,nk) : k point vectors | 67 | C real*8 kpoint(3,nk) : k point vectors |
574 | 68 | C real*8 wk(nk) : k point weights (must sum one) | 68 | C real*8 wk(nk) : k point weights (must sum one) |
575 | @@ -116,6 +116,7 @@ | |||
576 | 116 | implicit none | 116 | implicit none |
577 | 117 | 117 | ||
578 | 118 | real(dp), intent(in) :: H(:,:) | 118 | real(dp), intent(in) :: H(:,:) |
579 | 119 | logical, intent(in) :: gamma | ||
580 | 119 | 120 | ||
581 | 120 | integer | 121 | integer |
582 | 121 | . iscf, maxnd, maxnh, maxuo, maxo, nk, no, nuotot, | 122 | . iscf, maxnd, maxnh, maxuo, maxo, nk, no, nuotot, |
583 | @@ -133,7 +134,7 @@ | |||
584 | 133 | . xij(3,maxnh), qs(:), efs(nspin) | 134 | . xij(3,maxnh), qs(:), efs(nspin) |
585 | 134 | 135 | ||
586 | 135 | logical | 136 | logical |
588 | 136 | . fixspin, gamma, getD, getPSI | 137 | . fixspin, getD, getPSI |
589 | 137 | 138 | ||
590 | 138 | external | 139 | external |
591 | 139 | . diag2g, diag2k, diagsprl | 140 | . diag2g, diag2k, diagsprl |
592 | @@ -146,12 +147,6 @@ | |||
593 | 146 | #endif | 147 | #endif |
594 | 147 | integer :: io, iuo, naux, nhs, npsi, nuo | 148 | integer :: io, iuo, naux, nhs, npsi, nuo |
595 | 148 | real(dp), pointer :: aux(:) | 149 | real(dp), pointer :: aux(:) |
596 | 149 | integer, pointer :: muo(:) | ||
597 | 150 | |||
598 | 151 | #ifdef DEBUG | ||
599 | 152 | call write_debug( ' PRE diagon' ) | ||
600 | 153 | #endif | ||
601 | 154 | |||
602 | 155 | C .................... | 150 | C .................... |
603 | 156 | 151 | ||
604 | 157 | C Get Node number and calculate local orbital range | 152 | C Get Node number and calculate local orbital range |
605 | @@ -164,7 +159,8 @@ | |||
606 | 164 | C Start time counter ................................................ | 159 | C Start time counter ................................................ |
607 | 165 | call timer( 'diagon', 1 ) | 160 | call timer( 'diagon', 1 ) |
608 | 166 | 161 | ||
610 | 167 | C Check internal dimensions .......................................... | 162 | C Check internal dimensions .......................................... |
611 | 163 | |||
612 | 168 | if ( spin%none .or. spin%Col ) then | 164 | if ( spin%none .or. spin%Col ) then |
613 | 169 | if (gamma) then | 165 | if (gamma) then |
614 | 170 | nhs = nuotot * nuo | 166 | nhs = nuotot * nuo |
615 | @@ -195,36 +191,9 @@ | |||
616 | 195 | 191 | ||
617 | 196 | 192 | ||
618 | 197 | C Allocate local arrays | 193 | C Allocate local arrays |
620 | 198 | nullify(aux,muo) | 194 | nullify(aux) |
621 | 199 | call re_alloc( aux, 1, naux, 'aux', 'diagon' ) | 195 | call re_alloc( aux, 1, naux, 'aux', 'diagon' ) |
650 | 200 | call re_alloc( muo, 1, nuo, 'muo', 'diagon' ) | 196 | |
623 | 201 | |||
624 | 202 | |||
625 | 203 | C Check indxuo | ||
626 | 204 | do iuo = 1,nuo | ||
627 | 205 | muo(iuo) = 0 | ||
628 | 206 | enddo | ||
629 | 207 | do io = 1,no | ||
630 | 208 | iuo = indxuo(io) | ||
631 | 209 | if (iuo.le.0 .or. iuo.gt.nuotot) then | ||
632 | 210 | if (Node.eq.0) | ||
633 | 211 | $ write(6,*) 'diagon: ERROR: invalid index: io, indxuo =', | ||
634 | 212 | . io, indxuo(io) | ||
635 | 213 | call die() | ||
636 | 214 | endif | ||
637 | 215 | call GlobalToLocalOrb(indxuo(io),Node,Nodes,iuo) | ||
638 | 216 | if (iuo.gt.0) then | ||
639 | 217 | muo(iuo) = muo(iuo) + 1 | ||
640 | 218 | endif | ||
641 | 219 | enddo | ||
642 | 220 | do iuo = 1,nuo | ||
643 | 221 | if (muo(iuo) .ne. muo(1)) then | ||
644 | 222 | if (Node.eq.0) | ||
645 | 223 | $ write(6,'(/,2a,3i6)') 'diagon: ERROR: inconsistent indxuo', | ||
646 | 224 | . '. iuo, muo(iuo), muo(1) =', iuo, muo(iuo), muo(1) | ||
647 | 225 | call die() | ||
648 | 226 | endif | ||
649 | 227 | enddo | ||
651 | 228 | 197 | ||
652 | 229 | C Call apropriate routine | 198 | C Call apropriate routine |
653 | 230 | getD = .true. | 199 | getD = .true. |
654 | @@ -337,13 +306,10 @@ | |||
655 | 337 | 306 | ||
656 | 338 | C Free local arrays | 307 | C Free local arrays |
657 | 339 | call de_alloc( aux, name='aux', routine='diagon' ) | 308 | call de_alloc( aux, name='aux', routine='diagon' ) |
658 | 340 | call de_alloc( muo, name='muo', routine='diagon' ) | ||
659 | 341 | 309 | ||
660 | 342 | C Stop time counter | 310 | C Stop time counter |
661 | 343 | call timer( 'diagon', 2 ) | 311 | call timer( 'diagon', 2 ) |
665 | 344 | #ifdef DEBUG | 312 | |
663 | 345 | call write_debug( ' POS diagon' ) | ||
664 | 346 | #endif | ||
666 | 347 | CONTAINS | 313 | CONTAINS |
667 | 348 | 314 | ||
668 | 349 | subroutine output_kpoint_occupation() ! CC RC It seems ok for osSO | 315 | subroutine output_kpoint_occupation() ! CC RC It seems ok for osSO |
669 | 350 | 316 | ||
670 | === modified file 'Src/final_H_f_stress.F' | |||
671 | --- Src/final_H_f_stress.F 2018-06-08 16:37:51 +0000 | |||
672 | +++ Src/final_H_f_stress.F 2018-06-26 07:59:48 +0000 | |||
673 | @@ -50,7 +50,6 @@ | |||
674 | 50 | use m_dipol | 50 | use m_dipol |
675 | 51 | use m_forces, only: fa | 51 | use m_forces, only: fa |
676 | 52 | use alloc, only: re_alloc, de_alloc | 52 | use alloc, only: re_alloc, de_alloc |
677 | 53 | use m_gamma | ||
678 | 54 | use m_hsx, only: write_hsx | 53 | use m_hsx, only: write_hsx |
679 | 55 | use sys, only: die | 54 | use sys, only: die |
680 | 56 | use fdf | 55 | use fdf |
681 | @@ -98,6 +97,7 @@ | |||
682 | 98 | #endif | 97 | #endif |
683 | 99 | character(len=label_length+13) :: fname | 98 | character(len=label_length+13) :: fname |
684 | 100 | integer :: io_istep, io_ia1 | 99 | integer :: io_istep, io_ia1 |
685 | 100 | logical :: not_using_auxcell | ||
686 | 101 | #ifdef CDF | 101 | #ifdef CDF |
687 | 102 | #ifdef NCDF_4 | 102 | #ifdef NCDF_4 |
688 | 103 | type(dict) :: dic_save | 103 | type(dict) :: dic_save |
689 | @@ -105,6 +105,8 @@ | |||
690 | 105 | #endif | 105 | #endif |
691 | 106 | !------------------------------------------------------------------------- BEGIN | 106 | !------------------------------------------------------------------------- BEGIN |
692 | 107 | 107 | ||
693 | 108 | not_using_auxcell = (no_s == no_u) | ||
694 | 109 | |||
695 | 108 | ! Initialize Hamiltonian ........................................ | 110 | ! Initialize Hamiltonian ........................................ |
696 | 109 | call re_alloc(H_tmp, 1,maxnh, 1, spin%H, | 111 | call re_alloc(H_tmp, 1,maxnh, 1, spin%H, |
697 | 110 | $ 'H_tmp','final_H_f_stress') | 112 | $ 'H_tmp','final_H_f_stress') |
698 | @@ -288,7 +290,7 @@ | |||
699 | 288 | ! This call could be moved to a more appropriate place | 290 | ! This call could be moved to a more appropriate place |
700 | 289 | ! | 291 | ! |
701 | 290 | if (savehs) then | 292 | if (savehs) then |
703 | 291 | call write_hsx( gamma, no_u, no_s, spin%H, indxuo, | 293 | call write_hsx( no_u, no_s, spin%H, indxuo, |
704 | 292 | & maxnh, numh, listhptr, listh, H, S, Qtot, | 294 | & maxnh, numh, listhptr, listh, H, S, Qtot, |
705 | 293 | & Temp, xijo) | 295 | & Temp, xijo) |
706 | 294 | endif | 296 | endif |
707 | @@ -306,7 +308,7 @@ | |||
708 | 306 | ! This is "pure" MD and we only write consecutive numbers | 308 | ! This is "pure" MD and we only write consecutive numbers |
709 | 307 | ! Together with this you cannot also save FC | 309 | ! Together with this you cannot also save FC |
710 | 308 | fname = fname_TSHS(slabel, istep = istep ) | 310 | fname = fname_TSHS(slabel, istep = istep ) |
712 | 309 | call ts_write_tshs(fname, .false., Gamma, ts_Gamma, | 311 | call ts_write_tshs(fname, .false., not_using_auxcell, ts_Gamma, |
713 | 310 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 312 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
714 | 311 | & ts_kscell, ts_kdispl, | 313 | & ts_kscell, ts_kdispl, |
715 | 312 | & xa, lasto, | 314 | & xa, lasto, |
716 | @@ -325,7 +327,8 @@ | |||
717 | 325 | ! 6 = +z | 327 | ! 6 = +z |
718 | 326 | call FC_index(istep,ia1,io_istep,io_ia1) | 328 | call FC_index(istep,ia1,io_istep,io_ia1) |
719 | 327 | fname = fname_TSHS(slabel,istep = io_istep, ia1 = io_ia1) | 329 | fname = fname_TSHS(slabel,istep = io_istep, ia1 = io_ia1) |
721 | 328 | call ts_write_tshs(fname, .false., Gamma, ts_Gamma, | 330 | call ts_write_tshs(fname, .false., |
722 | 331 | & not_using_auxcell, ts_Gamma, | ||
723 | 329 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 332 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
724 | 330 | & ts_kscell, ts_kdispl, | 333 | & ts_kscell, ts_kdispl, |
725 | 331 | & xa, lasto, | 334 | & xa, lasto, |
726 | @@ -333,7 +336,8 @@ | |||
727 | 333 | & Ef, Qtot, Temp, io_istep, io_ia1) | 336 | & Ef, Qtot, Temp, io_istep, io_ia1) |
728 | 334 | else | 337 | else |
729 | 335 | fname = fname_TSHS(slabel) | 338 | fname = fname_TSHS(slabel) |
731 | 336 | call ts_write_tshs(fname, .false., Gamma, ts_Gamma, | 339 | call ts_write_tshs(fname, .false., |
732 | 340 | & not_using_auxcell, ts_Gamma, | ||
733 | 337 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 341 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
734 | 338 | & ts_kscell, ts_kdispl, | 342 | & ts_kscell, ts_kdispl, |
735 | 339 | & xa, lasto, | 343 | & xa, lasto, |
736 | 340 | 344 | ||
737 | === modified file 'Src/intrinsic_missing.F90' | |||
738 | --- Src/intrinsic_missing.F90 2018-03-23 08:38:08 +0000 | |||
739 | +++ Src/intrinsic_missing.F90 2018-06-26 07:59:48 +0000 | |||
740 | @@ -231,12 +231,7 @@ | |||
741 | 231 | elemental function MODP(a,p) | 231 | elemental function MODP(a,p) |
742 | 232 | integer, intent(in) :: a,p | 232 | integer, intent(in) :: a,p |
743 | 233 | integer :: MODP | 233 | integer :: MODP |
750 | 234 | if ( a > p ) then | 234 | MODP = MOD(a-1,p) + 1 |
745 | 235 | MODP = MOD(a,p) | ||
746 | 236 | if ( MODP == 0 ) MODP = p | ||
747 | 237 | else | ||
748 | 238 | MODP = a | ||
749 | 239 | end if | ||
751 | 240 | end function MODP | 235 | end function MODP |
752 | 241 | 236 | ||
753 | 242 | ! Function to return the unique COUNT of an integer array. | 237 | ! Function to return the unique COUNT of an integer array. |
754 | 243 | 238 | ||
755 | === modified file 'Src/local_DOS.F' | |||
756 | --- Src/local_DOS.F 2018-02-27 14:03:49 +0000 | |||
757 | +++ Src/local_DOS.F 2018-06-26 07:59:48 +0000 | |||
758 | @@ -36,7 +36,6 @@ | |||
759 | 36 | use m_spin, only: nspin | 36 | use m_spin, only: nspin |
760 | 37 | use m_spin, only: spinor_dim | 37 | use m_spin, only: spinor_dim |
761 | 38 | use m_diagon, only: diagon | 38 | use m_diagon, only: diagon |
762 | 39 | use m_gamma | ||
763 | 40 | use m_dhscf, only: dhscf | 39 | use m_dhscf, only: dhscf |
764 | 41 | implicit none | 40 | implicit none |
765 | 42 | 41 | ||
766 | @@ -79,7 +78,7 @@ | |||
767 | 79 | call diagon(no_s, spinor_dim, no_l, maxnh, maxnh, no_u, | 78 | call diagon(no_s, spinor_dim, no_l, maxnh, maxnh, no_u, |
768 | 80 | . numh, listhptr, listh, numh, listhptr, listh, | 79 | . numh, listhptr, listh, numh, listhptr, listh, |
769 | 81 | . H, S, qtot, fixspin, qtots, temp, e1, e2, | 80 | . H, S, qtot, fixspin, qtots, temp, e1, e2, |
771 | 82 | . gamma, xijo, indxuo, nkpnt, kpoint, kweight, | 81 | . xijo, indxuo, gamma_SCF, nkpnt, kpoint, kweight, |
772 | 83 | . eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u, | 82 | . eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u, |
773 | 84 | . occtol, dummy_iscf, neigwanted) | 83 | . occtol, dummy_iscf, neigwanted) |
774 | 85 | 84 | ||
775 | 86 | 85 | ||
776 | === removed file 'Src/m_gamma.F90' | |||
777 | --- Src/m_gamma.F90 2016-01-25 16:00:16 +0000 | |||
778 | +++ Src/m_gamma.F90 1970-01-01 00:00:00 +0000 | |||
779 | @@ -1,18 +0,0 @@ | |||
780 | 1 | ! --- | ||
781 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
782 | 3 | ! This file is distributed under the terms of the | ||
783 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
784 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
785 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
786 | 7 | ! --- | ||
787 | 8 | module m_gamma | ||
788 | 9 | implicit none | ||
789 | 10 | |||
790 | 11 | public | ||
791 | 12 | |||
792 | 13 | logical:: gamma ! Gamma point (k=0) in BZ only? | ||
793 | 14 | |||
794 | 15 | end module m_gamma | ||
795 | 16 | |||
796 | 17 | |||
797 | 18 | |||
798 | 19 | 0 | ||
799 | === modified file 'Src/m_hsx.F' | |||
800 | --- Src/m_hsx.F 2017-10-10 19:27:53 +0000 | |||
801 | +++ Src/m_hsx.F 2018-06-26 07:59:48 +0000 | |||
802 | @@ -8,7 +8,7 @@ | |||
803 | 8 | module m_hsx | 8 | module m_hsx |
804 | 9 | public :: write_hsx | 9 | public :: write_hsx |
805 | 10 | CONTAINS | 10 | CONTAINS |
807 | 11 | subroutine write_hsx( gamma, no_u, no_s, nspin, indxuo, maxnh, | 11 | subroutine write_hsx( no_u, no_s, nspin, indxuo, maxnh, |
808 | 12 | . numh, listhptr, listh, H, S, qtot, temp, xij) | 12 | . numh, listhptr, listh, H, S, qtot, temp, xij) |
809 | 13 | C ********************************************************************* | 13 | C ********************************************************************* |
810 | 14 | C Saves the hamiltonian and overlap matrices, and other data required | 14 | C Saves the hamiltonian and overlap matrices, and other data required |
811 | @@ -16,8 +16,6 @@ | |||
812 | 16 | C Writen by J.Soler July 1997. | 16 | C Writen by J.Soler July 1997. |
813 | 17 | C Note because of the new more compact method of storing H and S | 17 | C Note because of the new more compact method of storing H and S |
814 | 18 | C this routine is NOT backwards compatible | 18 | C this routine is NOT backwards compatible |
815 | 19 | C *************************** INPUT ********************************** | ||
816 | 20 | C logical gamma : Is only gamma point used? | ||
817 | 21 | C ******************** INPUT or OUTPUT (depending on task) *********** | 19 | C ******************** INPUT or OUTPUT (depending on task) *********** |
818 | 22 | C integer no_u : Number of basis orbitals per unit cell | 20 | C integer no_u : Number of basis orbitals per unit cell |
819 | 23 | C integer no_s : Number of basis orbitals per supercell | 21 | C integer no_s : Number of basis orbitals per supercell |
820 | @@ -36,7 +34,6 @@ | |||
821 | 36 | C real*8 qtot : Total number of electrons | 34 | C real*8 qtot : Total number of electrons |
822 | 37 | C real*8 temp : Electronic temperature for Fermi smearing | 35 | C real*8 temp : Electronic temperature for Fermi smearing |
823 | 38 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) | 36 | C real*8 xij(3,maxnh) : Vectors between orbital centers (sparse) |
824 | 39 | C (not read/written if only gamma point) | ||
825 | 40 | 37 | ||
826 | 41 | C | 38 | C |
827 | 42 | C Modules | 39 | C Modules |
828 | @@ -59,7 +56,10 @@ | |||
829 | 59 | 56 | ||
830 | 60 | implicit none | 57 | implicit none |
831 | 61 | 58 | ||
833 | 62 | logical gamma | 59 | ! This really means that supercell info is supported by default |
834 | 60 | logical, parameter :: gamma = .false. | ||
835 | 61 | logical, parameter :: write_xijk = .true. | ||
836 | 62 | |||
837 | 63 | integer maxnh, no_u, no_s, nspin | 63 | integer maxnh, no_u, no_s, nspin |
838 | 64 | integer indxuo(no_s), listh(maxnh), numh(*), listhptr(*) | 64 | integer indxuo(no_s), listh(maxnh), numh(*), listhptr(*) |
839 | 65 | real(dp) H(maxnh,nspin), S(maxnh), | 65 | real(dp) H(maxnh,nspin), S(maxnh), |
840 | @@ -78,7 +78,6 @@ | |||
841 | 78 | real(dp), dimension(:), allocatable :: buffer | 78 | real(dp), dimension(:), allocatable :: buffer |
842 | 79 | real(dp), dimension(:,:), allocatable :: buffer2 | 79 | real(dp), dimension(:,:), allocatable :: buffer2 |
843 | 80 | #endif | 80 | #endif |
844 | 81 | logical baddim, gammaonfile, write_xijk | ||
845 | 82 | 81 | ||
846 | 83 | call timer("writeHSX",1) | 82 | call timer("writeHSX",1) |
847 | 84 | 83 | ||
848 | @@ -101,14 +100,14 @@ | |||
849 | 101 | C Write overall data | 100 | C Write overall data |
850 | 102 | write(iu) no_u, no_s, nspin, maxnhtot | 101 | write(iu) no_u, no_s, nspin, maxnhtot |
851 | 103 | 102 | ||
853 | 104 | C Read logical | 103 | C Write logical (always .false.) |
854 | 105 | write(iu) gamma | 104 | write(iu) gamma |
855 | 106 | 105 | ||
856 | 107 | C Allocate local array for global numh | 106 | C Allocate local array for global numh |
857 | 108 | allocate(numhg(no_u)) | 107 | allocate(numhg(no_u)) |
858 | 109 | call memory('A','I',no_u,'iohs') | 108 | call memory('A','I',no_u,'iohs') |
859 | 110 | 109 | ||
861 | 111 | C Write out indxuo | 110 | C Write out indxuo always |
862 | 112 | if (.not.gamma) then | 111 | if (.not.gamma) then |
863 | 113 | write(iu) (indxuo(ih),ih=1,no_s) | 112 | write(iu) (indxuo(ih),ih=1,no_s) |
864 | 114 | endif | 113 | endif |
865 | @@ -272,9 +271,7 @@ | |||
866 | 272 | write(iu) qtot,temp | 271 | write(iu) qtot,temp |
867 | 273 | endif | 272 | endif |
868 | 274 | 273 | ||
872 | 275 | write_xijk = .TRUE. | 274 | if (write_xijk) then ! Always |
870 | 276 | |||
871 | 277 | if (write_xijk) then | ||
873 | 278 | #ifdef MPI | 275 | #ifdef MPI |
874 | 279 | C Allocate buffer array | 276 | C Allocate buffer array |
875 | 280 | if (Node .eq. 0) then | 277 | if (Node .eq. 0) then |
876 | 281 | 278 | ||
877 | === modified file 'Src/m_ncdf_siesta.F90' | |||
878 | --- Src/m_ncdf_siesta.F90 2018-02-27 14:03:49 +0000 | |||
879 | +++ Src/m_ncdf_siesta.F90 2018-06-26 07:59:48 +0000 | |||
880 | @@ -42,7 +42,6 @@ | |||
881 | 42 | use fdf, only : fdf_get, leqi | 42 | use fdf, only : fdf_get, leqi |
882 | 43 | use class_Sparsity | 43 | use class_Sparsity |
883 | 44 | use files, only : slabel | 44 | use files, only : slabel |
884 | 45 | use m_gamma, only : Gamma | ||
885 | 46 | use atomlist, only: no_u, no_s, lasto, Qtot | 45 | use atomlist, only: no_u, no_s, lasto, Qtot |
886 | 47 | use siesta_geom, only: na_u, nsc | 46 | use siesta_geom, only: na_u, nsc |
887 | 48 | use sparse_matrices, only: sparse_pattern | 47 | use sparse_matrices, only: sparse_pattern |
888 | 49 | 48 | ||
889 | === modified file 'Src/m_transiesta.F90' | |||
890 | --- Src/m_transiesta.F90 2018-04-04 13:22:33 +0000 | |||
891 | +++ Src/m_transiesta.F90 2018-06-26 07:59:48 +0000 | |||
892 | @@ -46,7 +46,7 @@ | |||
893 | 46 | 46 | ||
894 | 47 | subroutine transiesta(TSiscf,nspin, & | 47 | subroutine transiesta(TSiscf,nspin, & |
895 | 48 | sp_dist, sparse_pattern, & | 48 | sp_dist, sparse_pattern, & |
897 | 49 | Gamma, ucell, nsc, isc_off, no_u, na_u, lasto, xa, n_nzs, & | 49 | no_aux_cell, ucell, nsc, isc_off, no_u, na_u, lasto, xa, n_nzs, & |
898 | 50 | H, S, DM, EDM, Ef, & | 50 | H, S, DM, EDM, Ef, & |
899 | 51 | Qtot, Fermi_correct, DE_NEGF) | 51 | Qtot, Fermi_correct, DE_NEGF) |
900 | 52 | 52 | ||
901 | @@ -82,7 +82,7 @@ | |||
902 | 82 | integer, intent(in) :: nspin | 82 | integer, intent(in) :: nspin |
903 | 83 | type(OrbitalDistribution), intent(inout) :: sp_dist | 83 | type(OrbitalDistribution), intent(inout) :: sp_dist |
904 | 84 | type(Sparsity), intent(inout) :: sparse_pattern | 84 | type(Sparsity), intent(inout) :: sparse_pattern |
906 | 85 | logical, intent(in) :: Gamma | 85 | logical, intent(in) :: no_aux_cell |
907 | 86 | real(dp), intent(in) :: ucell(3,3) | 86 | real(dp), intent(in) :: ucell(3,3) |
908 | 87 | integer, intent(in) :: nsc(3), no_u, na_u | 87 | integer, intent(in) :: nsc(3), no_u, na_u |
909 | 88 | integer, intent(in) :: isc_off(3,product(nsc)) | 88 | integer, intent(in) :: isc_off(3,product(nsc)) |
910 | @@ -134,7 +134,7 @@ | |||
911 | 134 | ! local sparsity pattern... | 134 | ! local sparsity pattern... |
912 | 135 | converged = IsVolt .or. TS_RHOCORR_METHOD == TS_RHOCORR_FERMI | 135 | converged = IsVolt .or. TS_RHOCORR_METHOD == TS_RHOCORR_FERMI |
913 | 136 | call ts_sparse_init(slabel,converged, N_Elec, Elecs, & | 136 | call ts_sparse_init(slabel,converged, N_Elec, Elecs, & |
915 | 137 | ucell, nsc, na_u, xa, lasto, sp_dist, sparse_pattern, Gamma, & | 137 | ucell, nsc, na_u, xa, lasto, sp_dist, sparse_pattern, no_aux_cell, & |
916 | 138 | isc_off) | 138 | isc_off) |
917 | 139 | 139 | ||
918 | 140 | if ( ts_method == TS_BTD ) then | 140 | if ( ts_method == TS_BTD ) then |
919 | 141 | 141 | ||
920 | === modified file 'Src/pdos.F' | |||
921 | --- Src/pdos.F 2018-05-08 11:36:55 +0000 | |||
922 | +++ Src/pdos.F 2018-06-26 07:59:48 +0000 | |||
923 | @@ -8,7 +8,7 @@ | |||
924 | 8 | subroutine pdos( NO, nspin, maxspn, NO_L, MAXNH, | 8 | subroutine pdos( NO, nspin, maxspn, NO_L, MAXNH, |
925 | 9 | . MAXO, NUMH, LISTHPTR, LISTH, H, S, | 9 | . MAXO, NUMH, LISTHPTR, LISTH, H, S, |
926 | 10 | . E1, E2, SIGMA, NHIST, | 10 | . E1, E2, SIGMA, NHIST, |
928 | 11 | . GAMMA, XIJ, INDXUO, NK, KPOINT, WK, EO, NO_U ) | 11 | . XIJ, INDXUO, GAMMA, NK, KPOINT, WK, EO, NO_U ) |
929 | 12 | C ********************************************************************** | 12 | C ********************************************************************** |
930 | 13 | C Subroutine to calculate the projected density of states on the | 13 | C Subroutine to calculate the projected density of states on the |
931 | 14 | C atomic orbitals for a given eigenvalue spectra | 14 | C atomic orbitals for a given eigenvalue spectra |
932 | @@ -37,13 +37,13 @@ | |||
933 | 37 | C Not used if e1 > e2 | 37 | C Not used if e1 > e2 |
934 | 38 | C REAL*8 SIGMA : Width of the gaussian to expand the eigenvalues | 38 | C REAL*8 SIGMA : Width of the gaussian to expand the eigenvalues |
935 | 39 | C INTEGER NHIST : Number of subdivisions of the histogram | 39 | C INTEGER NHIST : Number of subdivisions of the histogram |
936 | 40 | C LOGICAL GAMMA : Only gamma point? | ||
937 | 41 | C REAL*8 XIJ(3,MAXNH) : Vectors between orbital centers (sparse) | 40 | C REAL*8 XIJ(3,MAXNH) : Vectors between orbital centers (sparse) |
938 | 42 | C (not used if only gamma point) | 41 | C (not used if only gamma point) |
939 | 43 | C INTEGER INDXUO(NO) : Index of equivalent orbital in unit cell | 42 | C INTEGER INDXUO(NO) : Index of equivalent orbital in unit cell |
940 | 44 | C Unit cell orbitals must be the first in | 43 | C Unit cell orbitals must be the first in |
941 | 45 | C orbital lists, i.e. indxuo.le.nuo, with | 44 | C orbital lists, i.e. indxuo.le.nuo, with |
942 | 46 | C nuo the nuber of orbitals in the unit cell | 45 | C nuo the nuber of orbitals in the unit cell |
943 | 46 | C logical Gamma : whether only the Gamma point is sampled | ||
944 | 47 | C INTEGER NK : Number of k points | 47 | C INTEGER NK : Number of k points |
945 | 48 | C REAL*8 KPOINT(3,NK) : k point vectors | 48 | C REAL*8 KPOINT(3,NK) : k point vectors |
946 | 49 | C REAL*8 WK(NK) : k point weights (must sum one) | 49 | C REAL*8 WK(NK) : k point weights (must sum one) |
947 | @@ -80,6 +80,7 @@ | |||
948 | 80 | . NO, NSPIN, MAXSPN, NO_L, MAXNH, NK, NHIST, | 80 | . NO, NSPIN, MAXSPN, NO_L, MAXNH, NK, NHIST, |
949 | 81 | . MAXO, NO_U | 81 | . MAXO, NO_U |
950 | 82 | 82 | ||
951 | 83 | logical, intent(in) :: Gamma | ||
952 | 83 | integer | 84 | integer |
953 | 84 | . NUMH(*), LISTH(MAXNH), LISTHPTR(*), INDXUO(NO) | 85 | . NUMH(*), LISTH(MAXNH), LISTHPTR(*), INDXUO(NO) |
954 | 85 | 86 | ||
955 | @@ -87,9 +88,6 @@ | |||
956 | 87 | . H(MAXNH,NSPIN), S(MAXNH), E1, E2, SIGMA, | 88 | . H(MAXNH,NSPIN), S(MAXNH), E1, E2, SIGMA, |
957 | 88 | . XIJ(3,MAXNH), KPOINT(3,NK), WK(NK), EO(MAXO,MAXSPN,NK) | 89 | . XIJ(3,MAXNH), KPOINT(3,NK), WK(NK), EO(MAXO,MAXSPN,NK) |
958 | 89 | 90 | ||
959 | 90 | logical | ||
960 | 91 | . gamma | ||
961 | 92 | |||
962 | 93 | C Dynamic arrays ------------------------------------------------------- | 91 | C Dynamic arrays ------------------------------------------------------- |
963 | 94 | real(dp), dimension(:,:) , pointer :: DTOT | 92 | real(dp), dimension(:,:) , pointer :: DTOT |
964 | 95 | real(dp), dimension(:,:,:), pointer :: DPR | 93 | real(dp), dimension(:,:,:), pointer :: DPR |
965 | 96 | 94 | ||
966 | === modified file 'Src/pdos2g.F' | |||
967 | --- Src/pdos2g.F 2018-04-17 20:18:03 +0000 | |||
968 | +++ Src/pdos2g.F 2018-06-26 07:59:48 +0000 | |||
969 | @@ -100,19 +100,19 @@ | |||
970 | 100 | & routine='pdos2g') | 100 | & routine='pdos2g') |
971 | 101 | 101 | ||
972 | 102 | C Initialize auxiliary variables | 102 | C Initialize auxiliary variables |
973 | 103 | Haux=dcmplx(0.0_dp,0.0_dp) | ||
974 | 104 | Saux=dcmplx(0.0_dp,0.0_dp) | ||
975 | 105 | |||
976 | 106 | do io = 1,nuo | 103 | do io = 1,nuo |
977 | 104 | Saux(:,:,:,io) = 0._dp | ||
978 | 105 | Haux(:,:,:,io) = 0._dp | ||
979 | 107 | do j = 1,numh(io) | 106 | do j = 1,numh(io) |
980 | 108 | ind = listhptr(io) + j | 107 | ind = listhptr(io) + j |
981 | 109 | jo = listh(ind) | 108 | jo = listh(ind) |
988 | 110 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 109 | jo = indxuo(jo) |
989 | 111 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 110 | Saux(1,jo,1,io) = Saux(1,jo,1,io) + dcmplx( S(ind), 0.0_dp) |
990 | 112 | Haux(1,jo,1,io) = dcmplx(H(ind,1), 0.0_dp) | 111 | Saux(2,jo,2,io) = Saux(2,jo,2,io) + dcmplx( S(ind), 0.0_dp) |
991 | 113 | Haux(2,jo,2,io) = dcmplx(H(ind,2), 0.0_dp) | 112 | Haux(1,jo,1,io) = Haux(1,jo,1,io) + dcmplx(H(ind,1), 0.0_dp) |
992 | 114 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 113 | Haux(2,jo,2,io) = Haux(2,jo,2,io) + dcmplx(H(ind,2), 0.0_dp) |
993 | 115 | Haux(2,jo,1,io) = dcmplx(H(ind,3), H(ind,4)) | 114 | Haux(2,jo,1,io) = Haux(2,jo,1,io) + dcmplx(H(ind,3), H(ind,4)) |
994 | 115 | Haux(1,jo,2,io) = Haux(1,jo,2,io) + dcmplx(H(ind,3),-H(ind,4)) | ||
995 | 116 | enddo | 116 | enddo |
996 | 117 | enddo | 117 | enddo |
997 | 118 | 118 | ||
998 | @@ -123,19 +123,20 @@ | |||
999 | 123 | call die('Terminating due to failed diagonalisation') | 123 | call die('Terminating due to failed diagonalisation') |
1000 | 124 | elseif (ierror .lt. 0) then | 124 | elseif (ierror .lt. 0) then |
1001 | 125 | C Repeat diagonalisation with increased memory to handle clustering | 125 | C Repeat diagonalisation with increased memory to handle clustering |
1002 | 126 | Saux = dcmplx(0.0_dp, 0.0_dp) | ||
1003 | 127 | Haux = dcmplx(0.0_dp, 0.0_dp) | ||
1004 | 128 | do io = 1,nuo | 126 | do io = 1,nuo |
1005 | 127 | Saux(:,:,:,io) = 0._dp | ||
1006 | 128 | Haux(:,:,:,io) = 0._dp | ||
1007 | 129 | do j = 1,numh(io) | 129 | do j = 1,numh(io) |
1017 | 130 | ind = listhptr(io) + j | 130 | ind = listhptr(io) + j |
1018 | 131 | jo = listh(ind) | 131 | jo = listh(ind) |
1019 | 132 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 132 | jo = indxuo(jo) |
1020 | 133 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 133 | Saux(1,jo,1,io) = Saux(1,jo,1,io) +dcmplx( S(ind), 0.0_dp) |
1021 | 134 | Haux(1,jo,1,io) = dcmplx(H(ind,1), 0.0_dp) | 134 | Saux(2,jo,2,io) = Saux(2,jo,2,io) +dcmplx( S(ind), 0.0_dp) |
1022 | 135 | Haux(2,jo,2,io) = dcmplx(H(ind,2), 0.0_dp) | 135 | Haux(1,jo,1,io) = Haux(1,jo,1,io) +dcmplx(H(ind,1), 0.0_dp) |
1023 | 136 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 136 | Haux(2,jo,2,io) = Haux(2,jo,2,io) +dcmplx(H(ind,2), 0.0_dp) |
1024 | 137 | Haux(2,jo,1,io) = dcmplx(H(ind,3), H(ind,4)) | 137 | Haux(2,jo,1,io) = Haux(2,jo,1,io) +dcmplx(H(ind,3), H(ind,4)) |
1025 | 138 | enddo | 138 | Haux(1,jo,2,io) = Haux(1,jo,2,io) +dcmplx(H(ind,3),-H(ind,4)) |
1026 | 139 | enddo | ||
1027 | 139 | enddo | 140 | enddo |
1028 | 140 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, | 141 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, |
1029 | 141 | . 2*nuotot,1,ierror,2*BlockSize) | 142 | . 2*nuotot,1,ierror,2*BlockSize) |
1030 | @@ -147,7 +148,8 @@ | |||
1031 | 147 | do j = 1, numh(io) | 148 | do j = 1, numh(io) |
1032 | 148 | ind = listhptr(io) + j | 149 | ind = listhptr(io) + j |
1033 | 149 | jo = listh(ind) | 150 | jo = listh(ind) |
1035 | 150 | Spr(jo,io) = S(ind) | 151 | jo = indxuo(jo) |
1036 | 152 | Spr(jo,io) = Spr(jo,io) + S(ind) | ||
1037 | 151 | enddo | 153 | enddo |
1038 | 152 | enddo | 154 | enddo |
1039 | 153 | 155 | ||
1040 | 154 | 156 | ||
1041 | === modified file 'Src/pdos3g.F' | |||
1042 | --- Src/pdos3g.F 2018-04-18 10:18:19 +0000 | |||
1043 | +++ Src/pdos3g.F 2018-06-26 07:59:48 +0000 | |||
1044 | @@ -95,25 +95,25 @@ | |||
1045 | 95 | delta = (E2 - E1)/nhist | 95 | delta = (E2 - E1)/nhist |
1046 | 96 | 96 | ||
1047 | 97 | C Initialize auxiliary variables | 97 | C Initialize auxiliary variables |
1048 | 98 | Haux=dcmplx(0.0_dp,0.0_dp) | ||
1049 | 99 | Saux=dcmplx(0.0_dp,0.0_dp) | ||
1050 | 100 | 98 | ||
1051 | 101 | call re_alloc(Spr, 1, nuotot, 1, nuo, name='Spr', | 99 | call re_alloc(Spr, 1, nuotot, 1, nuo, name='Spr', |
1052 | 102 | & routine='pdos3g') | 100 | & routine='pdos3g') |
1053 | 103 | 101 | ||
1054 | 104 | do io = 1,nuo | 102 | do io = 1,nuo |
1055 | 103 | Saux(:,:,:,io) = 0._dp | ||
1056 | 104 | Haux(:,:,:,io) = 0._dp | ||
1057 | 105 | do j = 1,numh(io) | 105 | do j = 1,numh(io) |
1058 | 106 | ind = listhptr(io) + j | 106 | ind = listhptr(io) + j |
1059 | 107 | jo = listh(ind) | 107 | jo = listh(ind) |
1066 | 108 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 108 | jo = indxuo(jo) |
1067 | 109 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 109 | Saux(1,jo,1,io) = Saux(1,jo,1,io) + dcmplx( S(ind), 0.0_dp) |
1068 | 110 | Haux(1,jo,1,io) = dcmplx(H(ind,1), H(ind,5)) | 110 | Saux(2,jo,2,io) = Saux(2,jo,2,io) + dcmplx( S(ind), 0.0_dp) |
1069 | 111 | Haux(2,jo,2,io) = dcmplx(H(ind,2), H(ind,6)) | 111 | Haux(1,jo,1,io) = Haux(1,jo,1,io) + dcmplx(H(ind,1), H(ind,5)) |
1070 | 112 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 112 | Haux(2,jo,2,io) = Haux(2,jo,2,io) + dcmplx(H(ind,2), H(ind,6)) |
1071 | 113 | Haux(2,jo,1,io) = dcmplx(H(ind,7), H(ind,8)) | 113 | Haux(1,jo,2,io) = Haux(1,jo,2,io) + dcmplx(H(ind,3),-H(ind,4)) |
1072 | 114 | Haux(2,jo,1,io) = Haux(2,jo,1,io) + dcmplx(H(ind,7), H(ind,8)) | ||
1073 | 114 | enddo | 115 | enddo |
1074 | 115 | enddo | 116 | enddo |
1075 | 116 | |||
1076 | 117 | C Diagonalize at the Gamma point | 117 | C Diagonalize at the Gamma point |
1077 | 118 | call cdiag( Haux, Saux, 2*nuotot, 2*nuo, 2*nuotot, | 118 | call cdiag( Haux, Saux, 2*nuotot, 2*nuo, 2*nuotot, |
1078 | 119 | . eo, psi, 2*nuotot, 1, ierror, 2*BlockSize ) | 119 | . eo, psi, 2*nuotot, 1, ierror, 2*BlockSize ) |
1079 | @@ -121,20 +121,21 @@ | |||
1080 | 121 | call die('Terminating due to failed diagonalisation') | 121 | call die('Terminating due to failed diagonalisation') |
1081 | 122 | elseif (ierror .lt. 0) then | 122 | elseif (ierror .lt. 0) then |
1082 | 123 | C Repeat diagonalisation with increased memory to handle clustering | 123 | C Repeat diagonalisation with increased memory to handle clustering |
1096 | 124 | Saux = dcmplx(0.0_dp, 0.0_dp) | 124 | do io = 1,nuo |
1097 | 125 | Haux = dcmplx(0.0_dp, 0.0_dp) | 125 | Saux(:,:,:,io) = 0._dp |
1098 | 126 | do io = 1,nuo | 126 | Haux(:,:,:,io) = 0._dp |
1099 | 127 | do j = 1,numh(io) | 127 | do j = 1,numh(io) |
1100 | 128 | ind = listhptr(io) + j | 128 | ind = listhptr(io) + j |
1101 | 129 | jo = listh(ind) | 129 | jo = listh(ind) |
1102 | 130 | Saux(1,jo,1,io) = dcmplx( S(ind), 0.0_dp) | 130 | jo = indxuo(jo) |
1103 | 131 | Saux(2,jo,2,io) = dcmplx( S(ind), 0.0_dp) | 131 | Saux(1,jo,1,io) = Saux(1,jo,1,io) + dcmplx( S(ind), 0.0_dp) |
1104 | 132 | Haux(1,jo,1,io) = dcmplx(H(ind,1), H(ind,5)) | 132 | Saux(2,jo,2,io) = Saux(2,jo,2,io) + dcmplx( S(ind), 0.0_dp) |
1105 | 133 | Haux(2,jo,2,io) = dcmplx(H(ind,2), H(ind,6)) | 133 | Haux(1,jo,1,io) = Haux(1,jo,1,io) + dcmplx(H(ind,1), H(ind,5)) |
1106 | 134 | Haux(1,jo,2,io) = dcmplx(H(ind,3),-H(ind,4)) | 134 | Haux(2,jo,2,io) = Haux(2,jo,2,io) + dcmplx(H(ind,2), H(ind,6)) |
1107 | 135 | Haux(2,jo,1,io) = dcmplx(H(ind,7), H(ind,8)) | 135 | Haux(1,jo,2,io) = Haux(1,jo,2,io) + dcmplx(H(ind,3),-H(ind,4)) |
1108 | 136 | enddo | 136 | Haux(2,jo,1,io) = Haux(2,jo,1,io) + dcmplx(H(ind,7), H(ind,8)) |
1109 | 137 | enddo | 137 | enddo |
1110 | 138 | enddo | ||
1111 | 138 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, | 139 | call cdiag(Haux,Saux,2*nuotot,2*nuo,2*nuotot,eo,psi, |
1112 | 139 | . 2*nuotot,1,ierror,2*BlockSize) | 140 | . 2*nuotot,1,ierror,2*BlockSize) |
1113 | 140 | endif | 141 | endif |
1114 | @@ -145,7 +146,8 @@ | |||
1115 | 145 | do j = 1, numh(io) | 146 | do j = 1, numh(io) |
1116 | 146 | ind = listhptr(io) + j | 147 | ind = listhptr(io) + j |
1117 | 147 | jo = listh(ind) | 148 | jo = listh(ind) |
1119 | 148 | Spr(jo,io) = S(ind) | 149 | jo = indxuo(jo) |
1120 | 150 | Spr(jo,io) = Spr(jo,io) + S(ind) | ||
1121 | 149 | enddo | 151 | enddo |
1122 | 150 | enddo | 152 | enddo |
1123 | 151 | 153 | ||
1124 | 152 | 154 | ||
1125 | === modified file 'Src/post_scf_work.F' | |||
1126 | --- Src/post_scf_work.F 2018-02-27 14:03:49 +0000 | |||
1127 | +++ Src/post_scf_work.F 2018-06-26 07:59:48 +0000 | |||
1128 | @@ -41,7 +41,6 @@ | |||
1129 | 41 | use m_compute_dm, only : PreviousCallDiagon | 41 | use m_compute_dm, only : PreviousCallDiagon |
1130 | 42 | use m_eo | 42 | use m_eo |
1131 | 43 | use Kpoint_grid | 43 | use Kpoint_grid |
1132 | 44 | use m_gamma | ||
1133 | 45 | implicit none | 44 | implicit none |
1134 | 46 | 45 | ||
1135 | 47 | ! MD-step, SCF-step | 46 | ! MD-step, SCF-step |
1136 | @@ -52,12 +51,8 @@ | |||
1137 | 52 | type(Pair_Geometry_dSpData2D) :: pair | 51 | type(Pair_Geometry_dSpData2D) :: pair |
1138 | 53 | type(Geometry) :: geom | 52 | type(Geometry) :: geom |
1139 | 54 | 53 | ||
1140 | 55 | #ifdef DEBUG | ||
1141 | 56 | call write_debug( ' PRE post_scf_work' ) | ||
1142 | 57 | #endif | ||
1143 | 58 | |||
1144 | 59 | call timer( 'PostSCF', 1 ) | 54 | call timer( 'PostSCF', 1 ) |
1146 | 60 | ! | 55 | |
1147 | 61 | ! If converged, make one last iteration to find forces and stress | 56 | ! If converged, make one last iteration to find forces and stress |
1148 | 62 | 57 | ||
1149 | 63 | ! If we use the minimization routine, the energy-density | 58 | ! If we use the minimization routine, the energy-density |
1150 | @@ -81,15 +76,17 @@ | |||
1151 | 81 | & no_l, maxnh, maxnh, no_u, | 76 | & no_l, maxnh, maxnh, no_u, |
1152 | 82 | & numh, listhptr, listh, numh, listhptr, listh, | 77 | & numh, listhptr, listh, numh, listhptr, listh, |
1153 | 83 | & H, S, qtot, fixspin, qtots, temp, 1.0_dp, -1.0_dp, | 78 | & H, S, qtot, fixspin, qtots, temp, 1.0_dp, -1.0_dp, |
1155 | 84 | & gamma, xijo, indxuo, nkpnt, kpoint, kweight, | 79 | & xijo, indxuo, gamma_SCF, nkpnt, kpoint, kweight, |
1156 | 85 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, | 80 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, |
1157 | 86 | & occtol, iscf, neigwanted) | 81 | & occtol, iscf, neigwanted) |
1158 | 87 | Ecorrec = 0.0_dp | 82 | Ecorrec = 0.0_dp |
1159 | 88 | else | 83 | else |
1161 | 89 | if (gamma) then | 84 | if ( no_u == no_s ) then ! Not using an auxiliary supercell |
1162 | 90 | call dminim(.true., .false., iscf, istp, no_l, nspin, no_u, | 85 | call dminim(.true., .false., iscf, istp, no_l, nspin, no_u, |
1163 | 91 | & maxnh, numh, listhptr, listh, Escf, eta, qtots) | 86 | & maxnh, numh, listhptr, listh, Escf, eta, qtots) |
1164 | 92 | else | 87 | else |
1165 | 88 | ! When using an auxiliary supercell | ||
1166 | 89 | ! (even for gamma point; not optimized yet) | ||
1167 | 93 | call zminim(.true., .false., iscf, istp, no_l, nspin, no_u, | 90 | call zminim(.true., .false., iscf, istp, no_l, nspin, no_u, |
1168 | 94 | & maxnh, numh, listhptr, listh, Escf, eta, qtots, | 91 | & maxnh, numh, listhptr, listh, Escf, eta, qtots, |
1169 | 95 | & no_s, xijo, indxuo, nkpnt, kpoint, kweight) | 92 | & no_s, xijo, indxuo, nkpnt, kpoint, kweight) |
1170 | 96 | 93 | ||
1171 | === modified file 'Src/projected_DOS.F' | |||
1172 | --- Src/projected_DOS.F 2018-01-04 18:48:03 +0000 | |||
1173 | +++ Src/projected_DOS.F 2018-06-26 07:59:48 +0000 | |||
1174 | @@ -69,7 +69,6 @@ | |||
1175 | 69 | use parallel, only: IOnode | 69 | use parallel, only: IOnode |
1176 | 70 | use m_eo | 70 | use m_eo |
1177 | 71 | use m_spin, only: h_spin_dim, spinor_dim | 71 | use m_spin, only: h_spin_dim, spinor_dim |
1178 | 72 | use m_gamma | ||
1179 | 73 | use units, only: eV | 72 | use units, only: eV |
1180 | 74 | 73 | ||
1181 | 75 | implicit none | 74 | implicit none |
1182 | @@ -122,7 +121,7 @@ | |||
1183 | 122 | call pdos( no_s, h_spin_dim, spinor_dim, no_l, | 121 | call pdos( no_s, h_spin_dim, spinor_dim, no_l, |
1184 | 123 | . maxnh, | 122 | . maxnh, |
1185 | 124 | . no_u, numh, listhptr, listh, H, S, | 123 | . no_u, numh, listhptr, listh, H, S, |
1187 | 125 | . e1, e2, sigma, nhist, gamma_pdos, xijo, indxuo, | 124 | . e1, e2, sigma, nhist, xijo, indxuo, gamma_PDOS, |
1188 | 126 | . nkpnt_pdos, kpoints_pdos, kweight_pdos, eo, | 125 | . nkpnt_pdos, kpoints_pdos, kweight_pdos, eo, |
1189 | 127 | . no_u) | 126 | . no_u) |
1190 | 128 | else | 127 | else |
1191 | @@ -131,7 +130,8 @@ | |||
1192 | 131 | . maxnh, | 130 | . maxnh, |
1193 | 132 | . no_u, numh, listhptr, listh, H, S, | 131 | . no_u, numh, listhptr, listh, H, S, |
1194 | 133 | . e1, e2, sigma, nhist, | 132 | . e1, e2, sigma, nhist, |
1196 | 134 | . gamma, xijo, indxuo, nkpnt, kpoint, kweight, eo, | 133 | . xijo, indxuo, gamma_SCF, |
1197 | 134 | . nkpnt, kpoint, kweight, eo, | ||
1198 | 135 | . no_u) | 135 | . no_u) |
1199 | 136 | endif | 136 | endif |
1200 | 137 | 137 | ||
1201 | 138 | 138 | ||
1202 | === modified file 'Src/setup_hamiltonian.F' | |||
1203 | --- Src/setup_hamiltonian.F 2018-03-30 23:16:29 +0000 | |||
1204 | +++ Src/setup_hamiltonian.F 2018-06-26 07:59:48 +0000 | |||
1205 | @@ -43,7 +43,6 @@ | |||
1206 | 43 | use m_spin, only: spin | 43 | use m_spin, only: spin |
1207 | 44 | use m_dipol | 44 | use m_dipol |
1208 | 45 | use alloc, only: re_alloc, de_alloc | 45 | use alloc, only: re_alloc, de_alloc |
1209 | 46 | use m_gamma | ||
1210 | 47 | use m_hsx, only: write_hsx | 46 | use m_hsx, only: write_hsx |
1211 | 48 | use sys, only: die, bye | 47 | use sys, only: die, bye |
1212 | 49 | use m_partial_charges, only: want_partial_charges | 48 | use m_partial_charges, only: want_partial_charges |
1213 | @@ -256,7 +255,7 @@ | |||
1214 | 256 | ! Only in HSX format now. Use Util/HSX/hsx2hs to generate an HS file | 255 | ! Only in HSX format now. Use Util/HSX/hsx2hs to generate an HS file |
1215 | 257 | 256 | ||
1216 | 258 | if (savehs .or. write_coop) then | 257 | if (savehs .or. write_coop) then |
1218 | 259 | call write_hsx( gamma, no_u, no_s, spin%H, indxuo, | 258 | call write_hsx( no_u, no_s, spin%H, indxuo, |
1219 | 260 | & maxnh, numh, listhptr, listh, H, S, qtot, | 259 | & maxnh, numh, listhptr, listh, H, S, qtot, |
1220 | 261 | & temp, xijo) | 260 | & temp, xijo) |
1221 | 262 | endif | 261 | endif |
1222 | 263 | 262 | ||
1223 | === modified file 'Src/siesta_analysis.F' | |||
1224 | --- Src/siesta_analysis.F 2018-04-09 21:33:05 +0000 | |||
1225 | +++ Src/siesta_analysis.F 2018-06-26 07:59:48 +0000 | |||
1226 | @@ -15,7 +15,7 @@ | |||
1227 | 15 | 15 | ||
1228 | 16 | subroutine siesta_analysis( relaxd ) | 16 | subroutine siesta_analysis( relaxd ) |
1229 | 17 | USE band, only: nbk, bk, maxbk, bands | 17 | USE band, only: nbk, bk, maxbk, bands |
1231 | 18 | USE writewave, only: nwk, wfk, wwave | 18 | USE writewave, only: nwk, wfk, wwave, gamma_wavefunctions |
1232 | 19 | USE writewave, only: setup_wfs_list, wfs_filename | 19 | USE writewave, only: setup_wfs_list, wfs_filename |
1233 | 20 | USE m_ksvinit, only: nkpol, kpol, wgthpol | 20 | USE m_ksvinit, only: nkpol, kpol, wgthpol |
1234 | 21 | use m_ksv | 21 | use m_ksv |
1235 | @@ -35,7 +35,6 @@ | |||
1236 | 35 | & iphkb, no_u, no_s, iza, iphorb, rmaxo, indxua | 35 | & iphkb, no_u, no_s, iza, iphorb, rmaxo, indxua |
1237 | 36 | use atomlist, only: qtot | 36 | use atomlist, only: qtot |
1238 | 37 | use fdf | 37 | use fdf |
1239 | 38 | use writewave, only: wwave | ||
1240 | 39 | use siesta_cml | 38 | use siesta_cml |
1241 | 40 | use files, only : slabel | 39 | use files, only : slabel |
1242 | 41 | use files, only : filesOut_t ! derived type for output file names | 40 | use files, only : filesOut_t ! derived type for output file names |
1243 | @@ -52,7 +51,6 @@ | |||
1244 | 52 | use m_dipol | 51 | use m_dipol |
1245 | 53 | use m_eo | 52 | use m_eo |
1246 | 54 | use m_forces, only: fa | 53 | use m_forces, only: fa |
1247 | 55 | use m_gamma | ||
1248 | 56 | use alloc, only: re_alloc, de_alloc | 54 | use alloc, only: re_alloc, de_alloc |
1249 | 57 | use basis_enthalpy, only: write_basis_enthalpy | 55 | use basis_enthalpy, only: write_basis_enthalpy |
1250 | 58 | use m_partial_charges, only: want_partial_charges | 56 | use m_partial_charges, only: want_partial_charges |
1251 | @@ -275,7 +273,7 @@ | |||
1252 | 275 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, | 273 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, |
1253 | 276 | & nwk, | 274 | & nwk, |
1254 | 277 | & numh, listhptr, listh, H, S, Ef, xijo, indxuo, | 275 | & numh, listhptr, listh, H, S, Ef, xijo, indxuo, |
1256 | 278 | & nwk, wfk, no_u, gamma, occtol ) | 276 | & gamma_wavefunctions, nwk, wfk, no_u, occtol ) |
1257 | 279 | endif | 277 | endif |
1258 | 280 | 278 | ||
1259 | 281 | 279 | ||
1260 | @@ -295,7 +293,7 @@ | |||
1261 | 295 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, | 293 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, |
1262 | 296 | . nkpnt, | 294 | . nkpnt, |
1263 | 297 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, | 295 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, |
1265 | 298 | . nkpnt, kpoint, no_u, gamma, occtol) | 296 | . gamma_SCF, nkpnt, kpoint, no_u, occtol) |
1266 | 299 | endif | 297 | endif |
1267 | 300 | 298 | ||
1268 | 301 | ! Compute bands | 299 | ! Compute bands |
1269 | 302 | 300 | ||
1270 | === modified file 'Src/siesta_init.F' | |||
1271 | --- Src/siesta_init.F 2018-06-07 20:08:23 +0000 | |||
1272 | +++ Src/siesta_init.F 2018-06-26 07:59:48 +0000 | |||
1273 | @@ -57,7 +57,6 @@ | |||
1274 | 57 | use m_rmaxh | 57 | use m_rmaxh |
1275 | 58 | use m_forces | 58 | use m_forces |
1276 | 59 | use m_eo | 59 | use m_eo |
1277 | 60 | use m_gamma | ||
1278 | 61 | use m_fixed, only: init_fixed, print_fixed | 60 | use m_fixed, only: init_fixed, print_fixed |
1279 | 62 | use m_ioxv, only: xv_file_read | 61 | use m_ioxv, only: xv_file_read |
1280 | 63 | use m_projected_DOS, only: init_projected_DOS | 62 | use m_projected_DOS, only: init_projected_DOS |
1281 | @@ -115,7 +114,7 @@ | |||
1282 | 115 | integer :: i, is, ispin, n_dm_items | 114 | integer :: i, is, ispin, n_dm_items |
1283 | 116 | integer :: neigmin ! Min. number of eigenstates (per k point) | 115 | integer :: neigmin ! Min. number of eigenstates (per k point) |
1284 | 117 | integer :: ns ! Number of species | 116 | integer :: ns ! Number of species |
1286 | 118 | logical :: user_wants_supercell | 117 | logical :: user_wants_supercell, not_using_auxcell |
1287 | 119 | real(dp) :: walltime_m, walltime_s | 118 | real(dp) :: walltime_m, walltime_s |
1288 | 120 | 119 | ||
1289 | 121 | integer :: World_Group | 120 | integer :: World_Group |
1290 | @@ -567,7 +566,7 @@ | |||
1291 | 567 | ! not early, in order to decide whether to use an | 566 | ! not early, in order to decide whether to use an |
1292 | 568 | ! auxiliary supercell for the calculation of matrix elements. | 567 | ! auxiliary supercell for the calculation of matrix elements. |
1293 | 569 | call setup_Kpoint_grid( ucell ) | 568 | call setup_Kpoint_grid( ucell ) |
1295 | 570 | gamma = gamma_scf | 569 | not_using_auxcell = gamma_scf |
1296 | 571 | 570 | ||
1297 | 572 | ! Read in diagonalization routines | 571 | ! Read in diagonalization routines |
1298 | 573 | ! Note that only the sampled BZ is responsible for | 572 | ! Note that only the sampled BZ is responsible for |
1299 | @@ -580,7 +579,7 @@ | |||
1300 | 580 | ! the auxiliary supercell is needed for a non-gamma calculation | 579 | ! the auxiliary supercell is needed for a non-gamma calculation |
1301 | 581 | call init_projected_DOS( ) | 580 | call init_projected_DOS( ) |
1302 | 582 | if (do_pdos) then | 581 | if (do_pdos) then |
1304 | 583 | gamma = gamma .and. gamma_pdos | 582 | not_using_auxcell = not_using_auxcell.and. gamma_pdos |
1305 | 584 | endif | 583 | endif |
1306 | 585 | 584 | ||
1307 | 586 | nullify(eo,qo) | 585 | nullify(eo,qo) |
1308 | @@ -590,13 +589,13 @@ | |||
1309 | 590 | & 'siesta_init') | 589 | & 'siesta_init') |
1310 | 591 | 590 | ||
1311 | 592 | call setup_bands( ) | 591 | call setup_bands( ) |
1313 | 593 | gamma = gamma .and. gamma_bands | 592 | not_using_auxcell = not_using_auxcell .and. gamma_bands |
1314 | 594 | 593 | ||
1315 | 595 | call setup_wf_kpoints( ) | 594 | call setup_wf_kpoints( ) |
1317 | 596 | gamma = gamma .and. gamma_wavefunctions | 595 | not_using_auxcell = not_using_auxcell .and. gamma_wavefunctions |
1318 | 597 | 596 | ||
1319 | 598 | call estimate_pol_kpoints( ucell ) | 597 | call estimate_pol_kpoints( ucell ) |
1321 | 599 | gamma = gamma .and. gamma_polarization | 598 | not_using_auxcell = not_using_auxcell .and. gamma_polarization |
1322 | 600 | ! print *, "gamma, gamma_pol: ", gamma, gamma_polarization | 599 | ! print *, "gamma, gamma_pol: ", gamma, gamma_polarization |
1323 | 601 | ! | 600 | ! |
1324 | 602 | ! User can request that the calculation is done with an explicit | 601 | ! User can request that the calculation is done with an explicit |
1325 | @@ -604,12 +603,12 @@ | |||
1326 | 604 | ! the gamma point | 603 | ! the gamma point |
1327 | 605 | ! | 604 | ! |
1328 | 606 | user_wants_supercell = fdf_get( 'ForceAuxCell', .false. ) | 605 | user_wants_supercell = fdf_get( 'ForceAuxCell', .false. ) |
1330 | 607 | if (user_wants_supercell) gamma = .false. | 606 | if (user_wants_supercell) not_using_auxcell = .false. |
1331 | 608 | 607 | ||
1332 | 609 | ! Find required supercell | 608 | ! Find required supercell |
1333 | 610 | ! 2*rmaxh is used to guarantee that two given orbitals in the | 609 | ! 2*rmaxh is used to guarantee that two given orbitals in the |
1334 | 611 | ! supercell can only overlap once | 610 | ! supercell can only overlap once |
1336 | 612 | if (gamma) then | 611 | if (not_using_auxcell) then |
1337 | 613 | nsc(1:3) = 1 | 612 | nsc(1:3) = 1 |
1338 | 614 | else | 613 | else |
1339 | 615 | ! Discussion with Jose-Soler we get this size ! NPA | 614 | ! Discussion with Jose-Soler we get this size ! NPA |
1340 | 616 | 615 | ||
1341 | === modified file 'Src/state_init.F' | |||
1342 | --- Src/state_init.F 2018-05-15 09:48:18 +0000 | |||
1343 | +++ Src/state_init.F 2018-06-26 07:59:48 +0000 | |||
1344 | @@ -13,7 +13,7 @@ | |||
1345 | 13 | CONTAINS | 13 | CONTAINS |
1346 | 14 | 14 | ||
1347 | 15 | subroutine state_init( istep ) | 15 | subroutine state_init( istep ) |
1349 | 16 | use Kpoint_grid, only: setup_Kpoint_grid, nkpnt | 16 | use Kpoint_grid, only: setup_Kpoint_grid, nkpnt, gamma_scf |
1350 | 17 | use m_os, only: file_exist | 17 | use m_os, only: file_exist |
1351 | 18 | use m_new_dm, only: new_dm | 18 | use m_new_dm, only: new_dm |
1352 | 19 | use m_proximity_check, only: proximity_check | 19 | use m_proximity_check, only: proximity_check |
1353 | @@ -66,7 +66,6 @@ | |||
1354 | 66 | use m_normalize_dm, only: normalize_dm | 66 | use m_normalize_dm, only: normalize_dm |
1355 | 67 | 67 | ||
1356 | 68 | use m_eo | 68 | use m_eo |
1357 | 69 | use m_gamma | ||
1358 | 70 | use files, only: slabel | 69 | use files, only: slabel |
1359 | 71 | use m_mpi_utils, only: globalize_or | 70 | use m_mpi_utils, only: globalize_or |
1360 | 72 | use m_mpi_utils, only: globalize_sum | 71 | use m_mpi_utils, only: globalize_sum |
1361 | @@ -129,15 +128,15 @@ | |||
1362 | 129 | 128 | ||
1363 | 130 | type(dData2D) :: tmp_2D | 129 | type(dData2D) :: tmp_2D |
1364 | 131 | real(dp) :: dummy_qspin(8) | 130 | real(dp) :: dummy_qspin(8) |
1366 | 132 | 131 | logical :: not_using_auxcell | |
1367 | 133 | 132 | ||
1368 | 134 | !------------------------------------------------------------------- BEGIN | 133 | !------------------------------------------------------------------- BEGIN |
1369 | 135 | call timer( 'IterGeom', 1 ) | 134 | call timer( 'IterGeom', 1 ) |
1373 | 136 | #ifdef DEBUG | 135 | |
1371 | 137 | call write_debug( ' PRE state_init' ) | ||
1372 | 138 | #endif | ||
1374 | 139 | call timer( 'state_init', 1 ) | 136 | call timer( 'state_init', 1 ) |
1375 | 140 | 137 | ||
1376 | 138 | not_using_auxcell = (no_s == no_u) | ||
1377 | 139 | |||
1378 | 141 | istp = istp + 1 | 140 | istp = istp + 1 |
1379 | 142 | 141 | ||
1380 | 143 | if (IOnode) then | 142 | if (IOnode) then |
1381 | @@ -245,7 +244,7 @@ | |||
1382 | 245 | endif | 244 | endif |
1383 | 246 | 245 | ||
1384 | 247 | if ( cell_can_change .and. | 246 | if ( cell_can_change .and. |
1386 | 248 | & (istep.ne.inicoor) .and. (.not.gamma) ) then | 247 | & (istep.ne.inicoor) .and. (.not.gamma_scf) ) then |
1387 | 249 | 248 | ||
1388 | 250 | ! Will print k-points also | 249 | ! Will print k-points also |
1389 | 251 | call setup_Kpoint_grid( ucell ) | 250 | call setup_Kpoint_grid( ucell ) |
1390 | @@ -258,7 +257,7 @@ | |||
1391 | 258 | & 'state_init' ) | 257 | & 'state_init' ) |
1392 | 259 | 258 | ||
1393 | 260 | ! Find required supercell | 259 | ! Find required supercell |
1395 | 261 | if (gamma) then | 260 | if (not_using_auxcell) then |
1396 | 262 | nsc(1:3) = 1 | 261 | nsc(1:3) = 1 |
1397 | 263 | else | 262 | else |
1398 | 264 | do i = 1 , 3 | 263 | do i = 1 , 3 |
1399 | @@ -340,14 +339,14 @@ | |||
1400 | 340 | call delete(xij_2D) ! as xijo will be reallocated | 339 | call delete(xij_2D) ! as xijo will be reallocated |
1401 | 341 | nullify(xijo) | 340 | nullify(xijo) |
1402 | 342 | call hsparse( negl, scell, nsc, na_s, isa, xa, lasto, | 341 | call hsparse( negl, scell, nsc, na_s, isa, xa, lasto, |
1404 | 343 | & lastkb, iphorb, iphKB, maxnh, gamma, | 342 | & lastkb, iphorb, iphKB, maxnh, not_using_auxcell, |
1405 | 344 | $ set_xijo=.true., folding=folding1, | 343 | $ set_xijo=.true., folding=folding1, |
1406 | 345 | $ diagonal_folding=diag_folding1, | 344 | $ diagonal_folding=diag_folding1, |
1407 | 346 | $ debug_folding=fdf_get('debug-folding',.false.)) | 345 | $ debug_folding=fdf_get('debug-folding',.false.)) |
1408 | 347 | ! | 346 | ! |
1409 | 348 | call globalize_or(diag_folding1,diag_folding) | 347 | call globalize_or(diag_folding1,diag_folding) |
1410 | 349 | call globalize_or(folding1,folding) | 348 | call globalize_or(folding1,folding) |
1412 | 350 | if (diag_folding .and. gamma) then | 349 | if (diag_folding .and. not_using_auxcell) then |
1413 | 351 | call message("WARNING","Gamma-point calculation " // | 350 | call message("WARNING","Gamma-point calculation " // |
1414 | 352 | $ "with interaction between periodic images") | 351 | $ "with interaction between periodic images") |
1415 | 353 | call message("WARNING", | 352 | call message("WARNING", |
1416 | @@ -358,7 +357,7 @@ | |||
1417 | 358 | $ "'force-aux-cell T'") | 357 | $ "'force-aux-cell T'") |
1418 | 359 | 358 | ||
1419 | 360 | else if (folding) then | 359 | else if (folding) then |
1421 | 361 | if (gamma) then | 360 | if (not_using_auxcell) then |
1422 | 362 | call message("INFO","Gamma-point calculation " // | 361 | call message("INFO","Gamma-point calculation " // |
1423 | 363 | $ "with multiply-connected orbital pairs") | 362 | $ "with multiply-connected orbital pairs") |
1424 | 364 | call message("INFO", | 363 | call message("INFO", |
1425 | @@ -449,7 +448,7 @@ | |||
1426 | 449 | xijo => val(xij_2D) | 448 | xijo => val(xij_2D) |
1427 | 450 | 449 | ||
1428 | 451 | ! Calculate the super-cell offsets... | 450 | ! Calculate the super-cell offsets... |
1430 | 452 | if ( Gamma ) then | 451 | if ( not_using_auxcell ) then |
1431 | 453 | ! Here we create the super-cell offsets | 452 | ! Here we create the super-cell offsets |
1432 | 454 | call re_alloc(isc_off,1,3,1,1) | 453 | call re_alloc(isc_off,1,3,1,1) |
1433 | 455 | isc_off(:,:) = 0 | 454 | isc_off(:,:) = 0 |
1434 | @@ -467,7 +466,7 @@ | |||
1435 | 467 | ! Force the creation of the full sparsity pattern | 466 | ! Force the creation of the full sparsity pattern |
1436 | 468 | call ts_sparse_init(slabel,IsVolt, N_Elec, Elecs, | 467 | call ts_sparse_init(slabel,IsVolt, N_Elec, Elecs, |
1437 | 469 | & ucell, nsc, na_u, xa, lasto, block_dist, sparse_pattern, | 468 | & ucell, nsc, na_u, xa, lasto, block_dist, sparse_pattern, |
1439 | 470 | & Gamma, isc_off) | 469 | & not_using_auxcell, isc_off) |
1440 | 471 | 470 | ||
1441 | 472 | ! create the tri-diagonal matrix | 471 | ! create the tri-diagonal matrix |
1442 | 473 | call ts_tri_analyze( block_dist, sparse_pattern , N_Elec, | 472 | call ts_tri_analyze( block_dist, sparse_pattern , N_Elec, |
1443 | @@ -580,7 +579,7 @@ | |||
1444 | 580 | ! We include H as S, well-knowing that we only write one of | 579 | ! We include H as S, well-knowing that we only write one of |
1445 | 581 | ! them, there is no need to allocate space for no reason! | 580 | ! them, there is no need to allocate space for no reason! |
1446 | 582 | call ts_write_tshs(fname, | 581 | call ts_write_tshs(fname, |
1448 | 583 | & .true., Gamma, ts_Gamma_file, | 582 | & .true., not_using_auxcell, ts_Gamma_file, |
1449 | 584 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 583 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
1450 | 585 | & ts_kscell_file, ts_kdispl_file, | 584 | & ts_kscell_file, ts_kdispl_file, |
1451 | 586 | & xa, lasto, | 585 | & xa, lasto, |
1452 | 587 | 586 | ||
1453 | === modified file 'Src/writewave.F' | |||
1454 | --- Src/writewave.F 2018-06-08 14:34:39 +0000 | |||
1455 | +++ Src/writewave.F 2018-06-26 07:59:48 +0000 | |||
1456 | @@ -386,7 +386,7 @@ | |||
1457 | 386 | subroutine wwave( no, nspin, maxspn, maxo, maxuo, maxnh, | 386 | subroutine wwave( no, nspin, maxspn, maxo, maxuo, maxnh, |
1458 | 387 | . maxk, | 387 | . maxk, |
1459 | 388 | . numh, listhptr, listh, H, S, ef, xij, indxuo, | 388 | . numh, listhptr, listh, H, S, ef, xij, indxuo, |
1461 | 389 | . nk, kpoint, nuotot, gamma, occtol) | 389 | . gamma, nk, kpoint, nuotot, occtol) |
1462 | 390 | C ********************************************************************* | 390 | C ********************************************************************* |
1463 | 391 | C Finds wavefunctions at selected k-points. | 391 | C Finds wavefunctions at selected k-points. |
1464 | 392 | C Written by P. Ordejon, June 2003 | 392 | C Written by P. Ordejon, June 2003 |
1465 | @@ -415,10 +415,10 @@ | |||
1466 | 415 | C Unit cell orbitals must be the first in | 415 | C Unit cell orbitals must be the first in |
1467 | 416 | C orbital lists, i.e. indxuo.le.nuo, with | 416 | C orbital lists, i.e. indxuo.le.nuo, with |
1468 | 417 | C nuo the number of orbitals in unit cell | 417 | C nuo the number of orbitals in unit cell |
1469 | 418 | C logical Gamma : whether only the Gamma-point is sampled | ||
1470 | 418 | C integer nk : Number of band k points | 419 | C integer nk : Number of band k points |
1471 | 419 | C real*8 kpoint(3,maxk) : k point vectors | 420 | C real*8 kpoint(3,maxk) : k point vectors |
1472 | 420 | C integer nuotot : Total number of orbitals in unit cell | 421 | C integer nuotot : Total number of orbitals in unit cell |
1473 | 421 | C logical gamma : Indicates if this is a Gamma point run | ||
1474 | 422 | C real*8 occtol : Occupancy threshold for DM build | 422 | C real*8 occtol : Occupancy threshold for DM build |
1475 | 423 | C *************************** OUTPUT ********************************** | 423 | C *************************** OUTPUT ********************************** |
1476 | 424 | C None; output is dumped to wave functions file SystemLabel.WFSX | 424 | C None; output is dumped to wave functions file SystemLabel.WFSX |
1477 | @@ -448,11 +448,11 @@ | |||
1478 | 448 | 448 | ||
1479 | 449 | implicit none | 449 | implicit none |
1480 | 450 | 450 | ||
1481 | 451 | logical, intent(in) :: Gamma | ||
1482 | 451 | integer maxk, maxnh, maxo, maxuo, nk, no, | 452 | integer maxk, maxnh, maxo, maxuo, nk, no, |
1483 | 452 | . h_spin_dim, spinor_dim, nspin, maxspn, | 453 | . h_spin_dim, spinor_dim, nspin, maxspn, |
1484 | 453 | . nuotot, indxuo(no), listh(maxnh), numh(*), | 454 | . nuotot, indxuo(no), listh(maxnh), numh(*), |
1485 | 454 | . listhptr(*) | 455 | . listhptr(*) |
1486 | 455 | logical gamma | ||
1487 | 456 | real(dp) ef, H(:,:), kpoint(3,maxk), | 456 | real(dp) ef, H(:,:), kpoint(3,maxk), |
1488 | 457 | . S(maxnh), xij(3,maxnh), occtol | 457 | . S(maxnh), xij(3,maxnh), occtol |
1489 | 458 | 458 | ||
1490 | @@ -470,7 +470,6 @@ | |||
1491 | 470 | . temp, wk, Entropy | 470 | . temp, wk, Entropy |
1492 | 471 | 471 | ||
1493 | 472 | C Dynamic arrays | 472 | C Dynamic arrays |
1494 | 473 | integer, allocatable :: muo(:) | ||
1495 | 474 | logical, parameter :: getD = .false. | 473 | logical, parameter :: getD = .false. |
1496 | 475 | logical, parameter :: getPSI = .true. | 474 | logical, parameter :: getPSI = .true. |
1497 | 476 | real(dp), allocatable :: aux(:) | 475 | real(dp), allocatable :: aux(:) |
1498 | @@ -525,45 +524,11 @@ | |||
1499 | 525 | call re_alloc(Saux,1,nhs,name='Saux',routine='densematrix') | 524 | call re_alloc(Saux,1,nhs,name='Saux',routine='densematrix') |
1500 | 526 | call re_alloc(psi,1,nhs,name='psi',routine='densematrix') | 525 | call re_alloc(psi,1,nhs,name='psi',routine='densematrix') |
1501 | 527 | 526 | ||
1502 | 528 | CC RC ek has different arguments here than in 3.1.1 version that it is: | ||
1503 | 529 | C allocate(ek(maxspn,nuo,nuotot)) and the next call to memory | ||
1504 | 530 | allocate(ek(nuotot,maxspn,nk)) | 527 | allocate(ek(nuotot,maxspn,nk)) |
1505 | 531 | call memory('A','D',maxspn*nk*nuotot,'writewave') | 528 | call memory('A','D',maxspn*nk*nuotot,'writewave') |
1506 | 532 | naux = 2*nuotot*5 | 529 | naux = 2*nuotot*5 |
1507 | 533 | allocate(aux(naux)) | 530 | allocate(aux(naux)) |
1508 | 534 | call memory('A','D',naux,'writewave') | 531 | call memory('A','D',naux,'writewave') |
1509 | 535 | allocate(muo(nuotot)) | ||
1510 | 536 | call memory('A','I',nuotot,'writewave') | ||
1511 | 537 | |||
1512 | 538 | C Check indxuo | ||
1513 | 539 | do iuo = 1,nuotot | ||
1514 | 540 | muo(iuo) = 0 | ||
1515 | 541 | enddo | ||
1516 | 542 | do io = 1,no | ||
1517 | 543 | iuo = indxuo(io) | ||
1518 | 544 | if (indxuo(io).le.0 .or. indxuo(io).gt.nuotot) then | ||
1519 | 545 | if (Node.eq.0) then | ||
1520 | 546 | write(6,*) 'writewave: invalid index: io, indxuo =', | ||
1521 | 547 | . io, indxuo(io) | ||
1522 | 548 | call die('writewave: invalid indxuo') | ||
1523 | 549 | else | ||
1524 | 550 | call die() | ||
1525 | 551 | endif | ||
1526 | 552 | endif | ||
1527 | 553 | muo(iuo) = muo(iuo) + 1 | ||
1528 | 554 | enddo | ||
1529 | 555 | do iuo = 1,nuotot | ||
1530 | 556 | if (muo(iuo) .ne. muo(1)) then | ||
1531 | 557 | if (Node.eq.0) then | ||
1532 | 558 | write(6,'(/,2a,3i6)') 'writewave: ERROR: inconsistent indxuo.' | ||
1533 | 559 | . ,' iuo, muo(iuo), muo(1) =', iuo, muo(iuo), muo(1) | ||
1534 | 560 | call die('writewave: ERROR: inconsistent indxuo.') | ||
1535 | 561 | else | ||
1536 | 562 | call die() | ||
1537 | 563 | endif | ||
1538 | 564 | endif | ||
1539 | 565 | enddo | ||
1540 | 566 | |||
1541 | 567 | 532 | ||
1542 | 568 | C Open file | 533 | C Open file |
1543 | 569 | 534 | ||
1544 | @@ -602,7 +567,6 @@ | |||
1545 | 602 | 567 | ||
1546 | 603 | C Call appropriate diagonalization routine | 568 | C Call appropriate diagonalization routine |
1547 | 604 | 569 | ||
1548 | 605 | CC RC Added for on-site SO | ||
1549 | 606 | if (NoMagn .or. SPpol) then | 570 | if (NoMagn .or. SPpol) then |
1550 | 607 | if (gamma) then | 571 | if (gamma) then |
1551 | 608 | call diagg( h_spin_dim, nuo, maxuo, maxnh, maxnh, | 572 | call diagg( h_spin_dim, nuo, maxuo, maxnh, maxnh, |
1552 | @@ -621,7 +585,7 @@ | |||
1553 | 621 | & "WF info generation" | 585 | & "WF info generation" |
1554 | 622 | end if | 586 | end if |
1555 | 623 | ParallelOverK = .false. | 587 | ParallelOverK = .false. |
1557 | 624 | Serial = Nodes == 1 | 588 | Serial = (Nodes == 1) |
1558 | 625 | call diag_init() | 589 | call diag_init() |
1559 | 626 | end if | 590 | end if |
1560 | 627 | 591 | ||
1561 | @@ -638,7 +602,7 @@ | |||
1562 | 638 | if ( ParallelOverK ) Serial = .true. | 602 | if ( ParallelOverK ) Serial = .true. |
1563 | 639 | 603 | ||
1564 | 640 | endif | 604 | endif |
1566 | 641 | CC RC Added for on-site SO | 605 | |
1567 | 642 | elseif (NonCol) then | 606 | elseif (NonCol) then |
1568 | 643 | if (gamma) then | 607 | if (gamma) then |
1569 | 644 | call diag2g( nuo, no, maxuo, maxnh, maxnh, maxo, numh, | 608 | call diag2g( nuo, no, maxuo, maxnh, maxnh, maxo, numh, |
1570 | @@ -677,8 +641,6 @@ | |||
1571 | 677 | 641 | ||
1572 | 678 | 642 | ||
1573 | 679 | C Free local arrays | 643 | C Free local arrays |
1574 | 680 | call memory('D','I',size(muo),'writewave') | ||
1575 | 681 | deallocate(muo) | ||
1576 | 682 | call memory('D','D',size(aux),'writewave') | 644 | call memory('D','D',size(aux),'writewave') |
1577 | 683 | deallocate(aux) | 645 | deallocate(aux) |
1578 | 684 | call memory('D','D',size(ek),'writewave') | 646 | call memory('D','D',size(ek),'writewave') |
1579 | @@ -716,7 +678,7 @@ | |||
1580 | 716 | logical gamma | 678 | logical gamma |
1581 | 717 | 679 | ||
1582 | 718 | C Internal variables ............................................. | 680 | C Internal variables ............................................. |
1584 | 719 | integer BNode, ntot, iie, iw, indwf, j, ind, iu | 681 | integer BNode, iie, iw, indwf, j, ind, iu |
1585 | 720 | 682 | ||
1586 | 721 | integer number_of_wfns | 683 | integer number_of_wfns |
1587 | 722 | integer, allocatable :: ind_wfn(:) | 684 | integer, allocatable :: ind_wfn(:) |
1588 | @@ -746,21 +708,6 @@ | |||
1589 | 746 | . status='old') | 708 | . status='old') |
1590 | 747 | endif | 709 | endif |
1591 | 748 | 710 | ||
1592 | 749 | C Check that the total number of orbitals is correct | ||
1593 | 750 | |||
1594 | 751 | #ifdef MPI | ||
1595 | 752 | if (Nodes.gt.1) then | ||
1596 | 753 | call MPI_AllReduce(nuo,ntot,1,MPI_integer,MPI_sum, | ||
1597 | 754 | . MPI_Comm_World,MPIerror) | ||
1598 | 755 | else | ||
1599 | 756 | ntot = nuo | ||
1600 | 757 | endif | ||
1601 | 758 | #else | ||
1602 | 759 | ntot = nuo | ||
1603 | 760 | #endif | ||
1604 | 761 | |||
1605 | 762 | if (ntot .ne. nuotot) call die('Inconsistent number of orbitals') | ||
1606 | 763 | |||
1607 | 764 | if (wfs_energy_window) then | 711 | if (wfs_energy_window) then |
1608 | 765 | allocate(ind_wfn(nwflist(ik))) | 712 | allocate(ind_wfn(nwflist(ik))) |
1609 | 766 | number_of_wfns = 0 | 713 | number_of_wfns = 0 |
1610 | @@ -810,7 +757,10 @@ | |||
1611 | 810 | do iw = 1,nwflist(ik) | 757 | do iw = 1,nwflist(ik) |
1612 | 811 | indwf = iwf(ik,iw) | 758 | indwf = iwf(ik,iw) |
1613 | 812 | 759 | ||
1615 | 813 | C Determine which node handles this wavefunction | 760 | ! Determine which node handles this wavefunction |
1616 | 761 | ! Note that the distribution is block cyclic, | ||
1617 | 762 | ! so the same 'orbital' helper functions apply | ||
1618 | 763 | |||
1619 | 814 | call WhichNodeOrb(indwf,Nodes,BNode) | 764 | call WhichNodeOrb(indwf,Nodes,BNode) |
1620 | 815 | 765 | ||
1621 | 816 | if (Node .eq. 0 .and. debug) then | 766 | if (Node .eq. 0 .and. debug) then |
1622 | @@ -820,7 +770,7 @@ | |||
1623 | 820 | 770 | ||
1624 | 821 | if (Node.eq.BNode) then | 771 | if (Node.eq.BNode) then |
1625 | 822 | 772 | ||
1627 | 823 | C Determine the index of the orbital in the local node | 773 | C Determine the index of the wavefunction in the local node |
1628 | 824 | 774 | ||
1629 | 825 | call GlobalToLocalOrb( indwf, BNode, Nodes, iie) | 775 | call GlobalToLocalOrb( indwf, BNode, Nodes, iie) |
1630 | 826 | 776 | ||
1631 | @@ -830,12 +780,12 @@ | |||
1632 | 830 | C must be handled differently | 780 | C must be handled differently |
1633 | 831 | 781 | ||
1634 | 832 | if (gamma) then | 782 | if (gamma) then |
1636 | 833 | do j = 1,ntot | 783 | do j = 1,nuotot |
1637 | 834 | ind = j + (iie-1)*nuotot | 784 | ind = j + (iie-1)*nuotot |
1638 | 835 | aux(1,j) = real(psi(ind),kind=sp) | 785 | aux(1,j) = real(psi(ind),kind=sp) |
1639 | 836 | enddo | 786 | enddo |
1640 | 837 | else | 787 | else |
1642 | 838 | do j = 1,ntot | 788 | do j = 1,nuotot |
1643 | 839 | ind = 1+(j-1)*2+(iie-1)*2*nuotot | 789 | ind = 1+(j-1)*2+(iie-1)*2*nuotot |
1644 | 840 | aux(1,j) = real(psi(ind),kind=sp) | 790 | aux(1,j) = real(psi(ind),kind=sp) |
1645 | 841 | aux(2,j) = real(psi(ind+1),kind=sp) | 791 | aux(2,j) = real(psi(ind+1),kind=sp) |
1646 | @@ -862,12 +812,12 @@ | |||
1647 | 862 | endif | 812 | endif |
1648 | 863 | #endif | 813 | #endif |
1649 | 864 | 814 | ||
1651 | 865 | C eigenvector is now stored in aux in all processors, and can be printed | 815 | C eigenvector is now stored in aux in Node 0, and can be printed |
1652 | 866 | 816 | ||
1653 | 867 | if (Node .eq. 0) then | 817 | if (Node .eq. 0) then |
1654 | 868 | write(iu) indwf | 818 | write(iu) indwf |
1655 | 869 | write(iu) eo(indwf)/eV | 819 | write(iu) eo(indwf)/eV |
1657 | 870 | write(iu) (aux(1:,j), j=1,ntot) | 820 | write(iu) (aux(1:,j), j=1,nuotot) |
1658 | 871 | endif | 821 | endif |
1659 | 872 | 822 | ||
1660 | 873 | enddo | 823 | enddo |
1661 | 874 | 824 | ||
1662 | === modified file 'Util/COOP/Makefile' | |||
1663 | --- Util/COOP/Makefile 2018-06-08 09:23:57 +0000 | |||
1664 | +++ Util/COOP/Makefile 2018-06-26 07:59:48 +0000 | |||
1665 | @@ -88,7 +88,7 @@ | |||
1666 | 88 | atomlwf.o: spatial.o | 88 | atomlwf.o: spatial.o |
1667 | 89 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 89 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
1668 | 90 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 90 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
1670 | 91 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 91 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
1671 | 92 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 92 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
1672 | 93 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 93 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
1673 | 94 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 94 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
1674 | @@ -140,10 +140,10 @@ | |||
1675 | 140 | coceri.o: files.o periodic_table.o precision.o units.o | 140 | coceri.o: files.o periodic_table.o precision.o units.o |
1676 | 141 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 141 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
1677 | 142 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 142 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
1682 | 143 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 143 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
1683 | 144 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 144 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
1684 | 145 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 145 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
1685 | 146 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 146 | compute_dm.o: sparse_matrices.o units.o |
1686 | 147 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 147 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
1687 | 148 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 148 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
1688 | 149 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 149 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
1689 | @@ -155,8 +155,8 @@ | |||
1690 | 155 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 155 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
1691 | 156 | compute_pw_matrix.o: sparse_matrices.o | 156 | compute_pw_matrix.o: sparse_matrices.o |
1692 | 157 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 157 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
1695 | 158 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 158 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
1696 | 159 | compute_rhog.o: siesta_options.o sparse_matrices.o | 159 | compute_rhog.o: sparse_matrices.o |
1697 | 160 | conjgr.o: precision.o | 160 | conjgr.o: precision.o |
1698 | 161 | conjgr_old.o: precision.o | 161 | conjgr_old.o: precision.o |
1699 | 162 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 162 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
1700 | @@ -183,13 +183,15 @@ | |||
1701 | 183 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 183 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
1702 | 184 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 184 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
1703 | 185 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 185 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
1705 | 186 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 186 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
1706 | 187 | diag2g.o: precision.o | ||
1707 | 187 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 188 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
1709 | 188 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 189 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
1710 | 190 | diag3g.o: precision.o | ||
1711 | 189 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 191 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
1712 | 190 | diag_option.o: parallel.o precision.o | 192 | diag_option.o: parallel.o precision.o |
1715 | 191 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 193 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
1716 | 192 | diagg.o: precision.o writewave.o | 194 | diagg.o: parallelsubs.o precision.o writewave.o |
1717 | 193 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 195 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
1718 | 194 | diagk.o: precision.o writewave.o | 196 | diagk.o: precision.o writewave.o |
1719 | 195 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 197 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
1720 | @@ -231,11 +233,11 @@ | |||
1721 | 231 | fft1d.o: local_sys.o parallel.o precision.o | 233 | fft1d.o: local_sys.o parallel.o precision.o |
1722 | 232 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 234 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
1723 | 233 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 235 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
1729 | 234 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 236 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
1730 | 235 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 237 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
1731 | 236 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 238 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
1732 | 237 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 239 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
1733 | 238 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 240 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
1734 | 239 | final_H_f_stress.o: spinorbit.o units.o | 241 | final_H_f_stress.o: spinorbit.o units.o |
1735 | 240 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 242 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
1736 | 241 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 243 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
1737 | @@ -304,8 +306,8 @@ | |||
1738 | 304 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 306 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
1739 | 305 | listsc.o: alloc.o | 307 | listsc.o: alloc.o |
1740 | 306 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 308 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
1743 | 307 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 309 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
1744 | 308 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 310 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
1745 | 309 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 311 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
1746 | 310 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 312 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
1747 | 311 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 313 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
1748 | @@ -374,10 +376,10 @@ | |||
1749 | 374 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 376 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
1750 | 375 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 377 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
1751 | 376 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 378 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
1756 | 377 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 379 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
1757 | 378 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 380 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
1758 | 379 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 381 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
1759 | 380 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 382 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
1760 | 381 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 383 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
1761 | 382 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 384 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
1762 | 383 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 385 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
1763 | @@ -481,7 +483,7 @@ | |||
1764 | 481 | m_ts_electrode.o: parallel.o precision.o units.o | 483 | m_ts_electrode.o: parallel.o precision.o units.o |
1765 | 482 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 484 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
1766 | 483 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 485 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
1768 | 484 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 486 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
1769 | 485 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 487 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
1770 | 486 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 488 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
1771 | 487 | m_ts_electype.o: units.o | 489 | m_ts_electype.o: units.o |
1772 | @@ -674,14 +676,13 @@ | |||
1773 | 674 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 676 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
1774 | 675 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 677 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
1775 | 676 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 678 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
1779 | 677 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 679 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
1780 | 678 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 680 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
1778 | 679 | post_scf_work.o: sparse_matrices.o | ||
1781 | 680 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 681 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
1782 | 681 | print_spin.o: siesta_cml.o sparse_matrices.o | 682 | print_spin.o: siesta_cml.o sparse_matrices.o |
1783 | 682 | printmatrix.o: alloc.o | 683 | printmatrix.o: alloc.o |
1784 | 683 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 684 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
1786 | 684 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 685 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
1787 | 685 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 686 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
1788 | 686 | propor.o: local_sys.o precision.o | 687 | propor.o: local_sys.o precision.o |
1789 | 687 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 688 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
1790 | @@ -731,11 +732,10 @@ | |||
1791 | 731 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 732 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
1792 | 732 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 733 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
1793 | 733 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 734 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
1799 | 734 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 735 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
1800 | 735 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 736 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
1801 | 736 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 737 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
1802 | 737 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 738 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
1798 | 738 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
1803 | 739 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 739 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
1804 | 740 | shaper.o: atmfuncs.o mneighb.o precision.o | 740 | shaper.o: atmfuncs.o mneighb.o precision.o |
1805 | 741 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 741 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
1806 | @@ -748,10 +748,10 @@ | |||
1807 | 748 | siesta2wannier90.o: siesta_options.o | 748 | siesta2wannier90.o: siesta_options.o |
1808 | 749 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 749 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
1809 | 750 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 750 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
1814 | 751 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 751 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
1815 | 752 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 752 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
1816 | 753 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 753 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
1817 | 754 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 754 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
1818 | 755 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 755 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
1819 | 756 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 756 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
1820 | 757 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 757 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
1821 | @@ -782,7 +782,7 @@ | |||
1822 | 782 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 782 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
1823 | 783 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 783 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
1824 | 784 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 784 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
1826 | 785 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 785 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
1827 | 786 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 786 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
1828 | 787 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 787 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
1829 | 788 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 788 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
1830 | @@ -814,14 +814,14 @@ | |||
1831 | 814 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 814 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
1832 | 815 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 815 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
1833 | 816 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 816 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
1842 | 817 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 817 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
1843 | 818 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 818 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
1844 | 819 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 819 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
1845 | 820 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 820 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
1846 | 821 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 821 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
1847 | 822 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 822 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
1848 | 823 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 823 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
1849 | 824 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 824 | state_init.o: units.o write_subs.o zmatrix.o |
1850 | 825 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 825 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
1851 | 826 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 826 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
1852 | 827 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 827 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
1853 | 828 | 828 | ||
1854 | === modified file 'Util/COOP/dm_creator.F90' | |||
1855 | --- Util/COOP/dm_creator.F90 2016-01-25 16:00:16 +0000 | |||
1856 | +++ Util/COOP/dm_creator.F90 2018-06-26 07:59:48 +0000 | |||
1857 | @@ -178,7 +178,6 @@ | |||
1858 | 178 | ! Will pick up atoms, zval, and thus N_electrons | 178 | ! Will pick up atoms, zval, and thus N_electrons |
1859 | 179 | 179 | ||
1860 | 180 | call read_hs_file(trim(sflnm)//".HSX") | 180 | call read_hs_file(trim(sflnm)//".HSX") |
1861 | 181 | if (gamma_wfsx .neqv. gamma) STOP "Gamma mismatch" | ||
1862 | 182 | 181 | ||
1863 | 183 | ztot = 0.0_dp | 182 | ztot = 0.0_dp |
1864 | 184 | do ia = 1, na_u | 183 | do ia = 1, na_u |
1865 | @@ -326,7 +325,7 @@ | |||
1866 | 326 | 325 | ||
1867 | 327 | ! * Curves | 326 | ! * Curves |
1868 | 328 | 327 | ||
1870 | 329 | if (gamma) then | 328 | if (gamma_wfsx) then |
1871 | 330 | allocate(wf(1,1:no_u)) | 329 | allocate(wf(1,1:no_u)) |
1872 | 331 | else | 330 | else |
1873 | 332 | allocate(wf(2,1:no_u)) | 331 | allocate(wf(2,1:no_u)) |
1874 | @@ -378,7 +377,7 @@ | |||
1875 | 378 | !AG: Corrected: (qcos, qsin) = conjg(C_1)*(C_2) | 377 | !AG: Corrected: (qcos, qsin) = conjg(C_1)*(C_2) |
1876 | 379 | ! We might want to avoid recomputing this | 378 | ! We might want to avoid recomputing this |
1877 | 380 | 379 | ||
1879 | 381 | if (gamma) then | 380 | if (gamma_wfsx) then |
1880 | 382 | qcos = wf(1,io1)*wf(1,io2) | 381 | qcos = wf(1,io1)*wf(1,io2) |
1881 | 383 | qsin = 0.0_dp | 382 | qsin = 0.0_dp |
1882 | 384 | else | 383 | else |
1883 | 385 | 384 | ||
1884 | === modified file 'Util/COOP/fat.f90' | |||
1885 | --- Util/COOP/fat.f90 2016-05-05 13:00:27 +0000 | |||
1886 | +++ Util/COOP/fat.f90 2018-06-26 07:59:48 +0000 | |||
1887 | @@ -197,7 +197,6 @@ | |||
1888 | 197 | ! but the total charge is read as qtot. | 197 | ! but the total charge is read as qtot. |
1889 | 198 | 198 | ||
1890 | 199 | call read_hs_file(trim(sflnm)//".HSX") | 199 | call read_hs_file(trim(sflnm)//".HSX") |
1891 | 200 | if (gamma_wfsx .neqv. gamma) STOP "Gamma mismatch" | ||
1892 | 201 | 200 | ||
1893 | 202 | if (energies_only) STOP | 201 | if (energies_only) STOP |
1894 | 203 | 202 | ||
1895 | @@ -340,7 +339,7 @@ | |||
1896 | 340 | nbands = max_band - min_band + 1 | 339 | nbands = max_band - min_band + 1 |
1897 | 341 | allocate(eig(nbands,nspin), fat(nbands,nspin)) | 340 | allocate(eig(nbands,nspin), fat(nbands,nspin)) |
1898 | 342 | 341 | ||
1900 | 343 | if (gamma) then | 342 | if (gamma_wfsx) then |
1901 | 344 | allocate(wf(1,1:no_u)) | 343 | allocate(wf(1,1:no_u)) |
1902 | 345 | else | 344 | else |
1903 | 346 | allocate(wf(2,1:no_u)) | 345 | allocate(wf(2,1:no_u)) |
1904 | @@ -469,7 +468,7 @@ | |||
1905 | 469 | !AG: Corrected: (qcos, qsin) = conjg(C_1)*(C_2) | 468 | !AG: Corrected: (qcos, qsin) = conjg(C_1)*(C_2) |
1906 | 470 | ! We might want to avoid recomputing this | 469 | ! We might want to avoid recomputing this |
1907 | 471 | 470 | ||
1909 | 472 | if (gamma) then | 471 | if (gamma_wfsx) then |
1910 | 473 | qcos = wf(1,io1)*wf(1,io2) | 472 | qcos = wf(1,io1)*wf(1,io2) |
1911 | 474 | qsin = 0.0_dp | 473 | qsin = 0.0_dp |
1912 | 475 | else | 474 | else |
1913 | 476 | 475 | ||
1914 | === modified file 'Util/COOP/io_hs.f90' | |||
1915 | --- Util/COOP/io_hs.f90 2016-01-25 16:00:16 +0000 | |||
1916 | +++ Util/COOP/io_hs.f90 2018-06-26 07:59:48 +0000 | |||
1917 | @@ -22,6 +22,7 @@ | |||
1918 | 22 | real(sp), allocatable :: buff3(:,:) | 22 | real(sp), allocatable :: buff3(:,:) |
1919 | 23 | 23 | ||
1920 | 24 | integer numx, ind | 24 | integer numx, ind |
1921 | 25 | logical lacking_indxuo | ||
1922 | 25 | 26 | ||
1923 | 26 | write(6,"(1x,a)",advance='no') trim(fname) | 27 | write(6,"(1x,a)",advance='no') trim(fname) |
1924 | 27 | open(hs_u,file=trim(fname),status='old',form='unformatted') | 28 | open(hs_u,file=trim(fname),status='old',form='unformatted') |
1925 | @@ -32,14 +33,20 @@ | |||
1926 | 32 | if (nnao /= nao) STOP "norbs inconsistency" | 33 | if (nnao /= nao) STOP "norbs inconsistency" |
1927 | 33 | no_u = nao | 34 | no_u = nao |
1928 | 34 | 35 | ||
1933 | 35 | read(hs_u,iostat=iostat) gamma | 36 | ! In modern versions of HSX files this should be always .false., that is, |
1934 | 36 | if (iostat /= 0) STOP "gamma" | 37 | ! files always include the indxuo array, even if it is trivial. |
1935 | 37 | IF (DEBUG) PRINT *, "GAMMA=", gamma | 38 | |
1936 | 38 | if (.not. gamma) then | 39 | read(hs_u,iostat=iostat) lacking_indxuo |
1937 | 40 | if (iostat /= 0) STOP "lacking_indxuo" | ||
1938 | 41 | IF (DEBUG) PRINT *, "LACKING_INDXUO=", lacking_indxuo | ||
1939 | 42 | |||
1940 | 43 | if (.not. lacking_indxuo) then | ||
1941 | 44 | ! read it | ||
1942 | 39 | allocate(indxuo(no_s)) | 45 | allocate(indxuo(no_s)) |
1943 | 40 | read(hs_u) (indxuo(i),i=1,no_s) | 46 | read(hs_u) (indxuo(i),i=1,no_s) |
1944 | 41 | else | 47 | else |
1945 | 42 | allocate(indxuo(no_u)) | 48 | allocate(indxuo(no_u)) |
1946 | 49 | ! build it | ||
1947 | 43 | do i=1,no_u | 50 | do i=1,no_u |
1948 | 44 | indxuo(i) = i | 51 | indxuo(i) = i |
1949 | 45 | enddo | 52 | enddo |
1950 | 46 | 53 | ||
1951 | === modified file 'Util/COOP/main_vars.f90' | |||
1952 | --- Util/COOP/main_vars.f90 2016-05-05 13:00:27 +0000 | |||
1953 | +++ Util/COOP/main_vars.f90 2018-06-26 07:59:48 +0000 | |||
1954 | @@ -84,7 +84,6 @@ | |||
1955 | 84 | logical, allocatable :: ref_mask(:) | 84 | logical, allocatable :: ref_mask(:) |
1956 | 85 | 85 | ||
1957 | 86 | ! | 86 | ! |
1958 | 87 | logical :: gamma | ||
1959 | 88 | real(dp) :: r_dummy(3), dummy_weight, ztot | 87 | real(dp) :: r_dummy(3), dummy_weight, ztot |
1960 | 89 | integer :: idummy | 88 | integer :: idummy |
1961 | 90 | ! | 89 | ! |
1962 | 91 | 90 | ||
1963 | === modified file 'Util/COOP/mprop.f90' | |||
1964 | --- Util/COOP/mprop.f90 2016-01-25 16:00:16 +0000 | |||
1965 | +++ Util/COOP/mprop.f90 2018-06-26 07:59:48 +0000 | |||
1966 | @@ -301,7 +301,6 @@ | |||
1967 | 301 | ! but the total charge is read as qtot. | 301 | ! but the total charge is read as qtot. |
1968 | 302 | 302 | ||
1969 | 303 | call read_hs_file(trim(sflnm)//".HSX") | 303 | call read_hs_file(trim(sflnm)//".HSX") |
1970 | 304 | if (gamma_wfsx .neqv. gamma) STOP "Gamma mismatch" | ||
1971 | 305 | 304 | ||
1972 | 306 | ztot = 0.0_dp | 305 | ztot = 0.0_dp |
1973 | 307 | do ia = 1, na_u | 306 | do ia = 1, na_u |
1974 | @@ -517,7 +516,7 @@ | |||
1975 | 517 | 516 | ||
1976 | 518 | ! * Curves | 517 | ! * Curves |
1977 | 519 | 518 | ||
1979 | 520 | if (gamma) then | 519 | if (gamma_wfsx) then |
1980 | 521 | allocate(wf(1,1:no_u)) | 520 | allocate(wf(1,1:no_u)) |
1981 | 522 | else | 521 | else |
1982 | 523 | allocate(wf(2,1:no_u)) | 522 | allocate(wf(2,1:no_u)) |
1983 | @@ -676,7 +675,7 @@ | |||
1984 | 676 | !AG: Corrected: (qcos, qsin) = conjg(C_1)*(C_2) | 675 | !AG: Corrected: (qcos, qsin) = conjg(C_1)*(C_2) |
1985 | 677 | ! We might want to avoid recomputing this | 676 | ! We might want to avoid recomputing this |
1986 | 678 | 677 | ||
1988 | 679 | if (gamma) then | 678 | if (gamma_wfsx) then |
1989 | 680 | qcos = wf(1,io1)*wf(1,io2) | 679 | qcos = wf(1,io1)*wf(1,io2) |
1990 | 681 | qsin = 0.0_dp | 680 | qsin = 0.0_dp |
1991 | 682 | else | 681 | else |
1992 | 683 | 682 | ||
1993 | === modified file 'Util/Denchar/Src/Makefile' | |||
1994 | --- Util/Denchar/Src/Makefile 2018-06-08 09:23:57 +0000 | |||
1995 | +++ Util/Denchar/Src/Makefile 2018-06-26 07:59:48 +0000 | |||
1996 | @@ -157,7 +157,7 @@ | |||
1997 | 157 | atomlwf.o: spatial.o | 157 | atomlwf.o: spatial.o |
1998 | 158 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 158 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
1999 | 159 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 159 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
2001 | 160 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 160 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
2002 | 161 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 161 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
2003 | 162 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 162 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
2004 | 163 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 163 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
2005 | @@ -214,10 +214,10 @@ | |||
2006 | 214 | coceri.o: files.o periodic_table.o precision.o units.o | 214 | coceri.o: files.o periodic_table.o precision.o units.o |
2007 | 215 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 215 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
2008 | 216 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 216 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
2013 | 217 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 217 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
2014 | 218 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 218 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
2015 | 219 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 219 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
2016 | 220 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 220 | compute_dm.o: sparse_matrices.o units.o |
2017 | 221 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 221 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
2018 | 222 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 222 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
2019 | 223 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 223 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
2020 | @@ -229,8 +229,8 @@ | |||
2021 | 229 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 229 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
2022 | 230 | compute_pw_matrix.o: sparse_matrices.o | 230 | compute_pw_matrix.o: sparse_matrices.o |
2023 | 231 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 231 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
2026 | 232 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 232 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
2027 | 233 | compute_rhog.o: siesta_options.o sparse_matrices.o | 233 | compute_rhog.o: sparse_matrices.o |
2028 | 234 | conjgr.o: precision.o | 234 | conjgr.o: precision.o |
2029 | 235 | conjgr_old.o: precision.o | 235 | conjgr_old.o: precision.o |
2030 | 236 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 236 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
2031 | @@ -257,13 +257,15 @@ | |||
2032 | 257 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 257 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
2033 | 258 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 258 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
2034 | 259 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 259 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
2036 | 260 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 260 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2037 | 261 | diag2g.o: precision.o | ||
2038 | 261 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 262 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2040 | 262 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 263 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2041 | 264 | diag3g.o: precision.o | ||
2042 | 263 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 265 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2043 | 264 | diag_option.o: parallel.o precision.o | 266 | diag_option.o: parallel.o precision.o |
2046 | 265 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 267 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
2047 | 266 | diagg.o: precision.o writewave.o | 268 | diagg.o: parallelsubs.o precision.o writewave.o |
2048 | 267 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 269 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
2049 | 268 | diagk.o: precision.o writewave.o | 270 | diagk.o: precision.o writewave.o |
2050 | 269 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 271 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
2051 | @@ -305,11 +307,11 @@ | |||
2052 | 305 | fft1d.o: local_sys.o parallel.o precision.o | 307 | fft1d.o: local_sys.o parallel.o precision.o |
2053 | 306 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 308 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
2054 | 307 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 309 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
2060 | 308 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 310 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
2061 | 309 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 311 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
2062 | 310 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 312 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
2063 | 311 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 313 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
2064 | 312 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 314 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2065 | 313 | final_H_f_stress.o: spinorbit.o units.o | 315 | final_H_f_stress.o: spinorbit.o units.o |
2066 | 314 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 316 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
2067 | 315 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 317 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
2068 | @@ -378,8 +380,8 @@ | |||
2069 | 378 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 380 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2070 | 379 | listsc.o: alloc.o | 381 | listsc.o: alloc.o |
2071 | 380 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 382 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
2074 | 381 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 383 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
2075 | 382 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 384 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2076 | 383 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 385 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2077 | 384 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 386 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2078 | 385 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 387 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2079 | @@ -448,10 +450,10 @@ | |||
2080 | 448 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 450 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2081 | 449 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 451 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
2082 | 450 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 452 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
2087 | 451 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 453 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
2088 | 452 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 454 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
2089 | 453 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 455 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
2090 | 454 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 456 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
2091 | 455 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 457 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
2092 | 456 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 458 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
2093 | 457 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 459 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
2094 | @@ -555,7 +557,7 @@ | |||
2095 | 555 | m_ts_electrode.o: parallel.o precision.o units.o | 557 | m_ts_electrode.o: parallel.o precision.o units.o |
2096 | 556 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 558 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2097 | 557 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 559 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
2099 | 558 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 560 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
2100 | 559 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 561 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
2101 | 560 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 562 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
2102 | 561 | m_ts_electype.o: units.o | 563 | m_ts_electype.o: units.o |
2103 | @@ -748,14 +750,13 @@ | |||
2104 | 748 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 750 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
2105 | 749 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 751 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
2106 | 750 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 752 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
2110 | 751 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 753 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
2111 | 752 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 754 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
2109 | 753 | post_scf_work.o: sparse_matrices.o | ||
2112 | 754 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 755 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
2113 | 755 | print_spin.o: siesta_cml.o sparse_matrices.o | 756 | print_spin.o: siesta_cml.o sparse_matrices.o |
2114 | 756 | printmatrix.o: alloc.o | 757 | printmatrix.o: alloc.o |
2115 | 757 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 758 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
2117 | 758 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 759 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
2118 | 759 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 760 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2119 | 760 | propor.o: local_sys.o precision.o | 761 | propor.o: local_sys.o precision.o |
2120 | 761 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 762 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2121 | @@ -805,11 +806,10 @@ | |||
2122 | 805 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 806 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
2123 | 806 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 807 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
2124 | 807 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 808 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
2130 | 808 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 809 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
2131 | 809 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 810 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
2132 | 810 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 811 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
2133 | 811 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 812 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2129 | 812 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
2134 | 813 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 813 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
2135 | 814 | shaper.o: atmfuncs.o mneighb.o precision.o | 814 | shaper.o: atmfuncs.o mneighb.o precision.o |
2136 | 815 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 815 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
2137 | @@ -822,10 +822,10 @@ | |||
2138 | 822 | siesta2wannier90.o: siesta_options.o | 822 | siesta2wannier90.o: siesta_options.o |
2139 | 823 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 823 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
2140 | 824 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 824 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
2145 | 825 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 825 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
2146 | 826 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 826 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
2147 | 827 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 827 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
2148 | 828 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 828 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
2149 | 829 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 829 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
2150 | 830 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 830 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
2151 | 831 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 831 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
2152 | @@ -856,7 +856,7 @@ | |||
2153 | 856 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 856 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2154 | 857 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 857 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
2155 | 858 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 858 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
2157 | 859 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 859 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
2158 | 860 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 860 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
2159 | 861 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 861 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
2160 | 862 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 862 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
2161 | @@ -888,14 +888,14 @@ | |||
2162 | 888 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 888 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
2163 | 889 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 889 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
2164 | 890 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 890 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
2173 | 891 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 891 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
2174 | 892 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 892 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
2175 | 893 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 893 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
2176 | 894 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 894 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
2177 | 895 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 895 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
2178 | 896 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 896 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
2179 | 897 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 897 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
2180 | 898 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 898 | state_init.o: units.o write_subs.o zmatrix.o |
2181 | 899 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 899 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
2182 | 900 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 900 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
2183 | 901 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 901 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
2184 | 902 | 902 | ||
2185 | === modified file 'Util/Gen-basis/Makefile' | |||
2186 | --- Util/Gen-basis/Makefile 2018-06-08 09:23:57 +0000 | |||
2187 | +++ Util/Gen-basis/Makefile 2018-06-26 07:59:48 +0000 | |||
2188 | @@ -152,7 +152,7 @@ | |||
2189 | 152 | atomlwf.o: spatial.o | 152 | atomlwf.o: spatial.o |
2190 | 153 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 153 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
2191 | 154 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 154 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
2193 | 155 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 155 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
2194 | 156 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 156 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
2195 | 157 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 157 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
2196 | 158 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 158 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
2197 | @@ -204,10 +204,10 @@ | |||
2198 | 204 | coceri.o: files.o periodic_table.o precision.o units.o | 204 | coceri.o: files.o periodic_table.o precision.o units.o |
2199 | 205 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 205 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
2200 | 206 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 206 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
2205 | 207 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 207 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
2206 | 208 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 208 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
2207 | 209 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 209 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
2208 | 210 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 210 | compute_dm.o: sparse_matrices.o units.o |
2209 | 211 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 211 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
2210 | 212 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 212 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
2211 | 213 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 213 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
2212 | @@ -219,8 +219,8 @@ | |||
2213 | 219 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 219 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
2214 | 220 | compute_pw_matrix.o: sparse_matrices.o | 220 | compute_pw_matrix.o: sparse_matrices.o |
2215 | 221 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 221 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
2218 | 222 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 222 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
2219 | 223 | compute_rhog.o: siesta_options.o sparse_matrices.o | 223 | compute_rhog.o: sparse_matrices.o |
2220 | 224 | conjgr.o: precision.o | 224 | conjgr.o: precision.o |
2221 | 225 | conjgr_old.o: precision.o | 225 | conjgr_old.o: precision.o |
2222 | 226 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 226 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
2223 | @@ -247,13 +247,15 @@ | |||
2224 | 247 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 247 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
2225 | 248 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 248 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
2226 | 249 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 249 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
2228 | 250 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 250 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2229 | 251 | diag2g.o: precision.o | ||
2230 | 251 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 252 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2232 | 252 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 253 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2233 | 254 | diag3g.o: precision.o | ||
2234 | 253 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 255 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2235 | 254 | diag_option.o: parallel.o precision.o | 256 | diag_option.o: parallel.o precision.o |
2238 | 255 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 257 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
2239 | 256 | diagg.o: precision.o writewave.o | 258 | diagg.o: parallelsubs.o precision.o writewave.o |
2240 | 257 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 259 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
2241 | 258 | diagk.o: precision.o writewave.o | 260 | diagk.o: precision.o writewave.o |
2242 | 259 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 261 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
2243 | @@ -295,11 +297,11 @@ | |||
2244 | 295 | fft1d.o: local_sys.o parallel.o precision.o | 297 | fft1d.o: local_sys.o parallel.o precision.o |
2245 | 296 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 298 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
2246 | 297 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 299 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
2252 | 298 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 300 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
2253 | 299 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 301 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
2254 | 300 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 302 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
2255 | 301 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 303 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
2256 | 302 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 304 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2257 | 303 | final_H_f_stress.o: spinorbit.o units.o | 305 | final_H_f_stress.o: spinorbit.o units.o |
2258 | 304 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 306 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
2259 | 305 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 307 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
2260 | @@ -368,8 +370,8 @@ | |||
2261 | 368 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 370 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2262 | 369 | listsc.o: alloc.o | 371 | listsc.o: alloc.o |
2263 | 370 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 372 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
2266 | 371 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 373 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
2267 | 372 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 374 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2268 | 373 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 375 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2269 | 374 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 376 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2270 | 375 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 377 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2271 | @@ -438,10 +440,10 @@ | |||
2272 | 438 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 440 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2273 | 439 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 441 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
2274 | 440 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 442 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
2279 | 441 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 443 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
2280 | 442 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 444 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
2281 | 443 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 445 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
2282 | 444 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 446 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
2283 | 445 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 447 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
2284 | 446 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 448 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
2285 | 447 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 449 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
2286 | @@ -545,7 +547,7 @@ | |||
2287 | 545 | m_ts_electrode.o: parallel.o precision.o units.o | 547 | m_ts_electrode.o: parallel.o precision.o units.o |
2288 | 546 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 548 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2289 | 547 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 549 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
2291 | 548 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 550 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
2292 | 549 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 551 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
2293 | 550 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 552 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
2294 | 551 | m_ts_electype.o: units.o | 553 | m_ts_electype.o: units.o |
2295 | @@ -738,14 +740,13 @@ | |||
2296 | 738 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 740 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
2297 | 739 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 741 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
2298 | 740 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 742 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
2302 | 741 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 743 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
2303 | 742 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 744 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
2301 | 743 | post_scf_work.o: sparse_matrices.o | ||
2304 | 744 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 745 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
2305 | 745 | print_spin.o: siesta_cml.o sparse_matrices.o | 746 | print_spin.o: siesta_cml.o sparse_matrices.o |
2306 | 746 | printmatrix.o: alloc.o | 747 | printmatrix.o: alloc.o |
2307 | 747 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 748 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
2309 | 748 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 749 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
2310 | 749 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 750 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2311 | 750 | propor.o: local_sys.o precision.o | 751 | propor.o: local_sys.o precision.o |
2312 | 751 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 752 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2313 | @@ -795,11 +796,10 @@ | |||
2314 | 795 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 796 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
2315 | 796 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 797 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
2316 | 797 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 798 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
2322 | 798 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 799 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
2323 | 799 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 800 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
2324 | 800 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 801 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
2325 | 801 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 802 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2321 | 802 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
2326 | 803 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 803 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
2327 | 804 | shaper.o: atmfuncs.o mneighb.o precision.o | 804 | shaper.o: atmfuncs.o mneighb.o precision.o |
2328 | 805 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 805 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
2329 | @@ -812,10 +812,10 @@ | |||
2330 | 812 | siesta2wannier90.o: siesta_options.o | 812 | siesta2wannier90.o: siesta_options.o |
2331 | 813 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 813 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
2332 | 814 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 814 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
2337 | 815 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 815 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
2338 | 816 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 816 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
2339 | 817 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 817 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
2340 | 818 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 818 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
2341 | 819 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 819 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
2342 | 820 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 820 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
2343 | 821 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 821 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
2344 | @@ -846,7 +846,7 @@ | |||
2345 | 846 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 846 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2346 | 847 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 847 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
2347 | 848 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 848 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
2349 | 849 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 849 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
2350 | 850 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 850 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
2351 | 851 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 851 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
2352 | 852 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 852 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
2353 | @@ -878,14 +878,14 @@ | |||
2354 | 878 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 878 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
2355 | 879 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 879 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
2356 | 880 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 880 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
2365 | 881 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 881 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
2366 | 882 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 882 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
2367 | 883 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 883 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
2368 | 884 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 884 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
2369 | 885 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 885 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
2370 | 886 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 886 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
2371 | 887 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 887 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
2372 | 888 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 888 | state_init.o: units.o write_subs.o zmatrix.o |
2373 | 889 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 889 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
2374 | 890 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 890 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
2375 | 891 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 891 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
2376 | 892 | 892 | ||
2377 | === modified file 'Util/Grimme/Makefile' | |||
2378 | --- Util/Grimme/Makefile 2018-06-08 09:23:57 +0000 | |||
2379 | +++ Util/Grimme/Makefile 2018-06-26 07:59:48 +0000 | |||
2380 | @@ -90,7 +90,7 @@ | |||
2381 | 90 | atomlwf.o: spatial.o | 90 | atomlwf.o: spatial.o |
2382 | 91 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 91 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
2383 | 92 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 92 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
2385 | 93 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 93 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
2386 | 94 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 94 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
2387 | 95 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 95 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
2388 | 96 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 96 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
2389 | @@ -142,10 +142,10 @@ | |||
2390 | 142 | coceri.o: files.o periodic_table.o precision.o units.o | 142 | coceri.o: files.o periodic_table.o precision.o units.o |
2391 | 143 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 143 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
2392 | 144 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 144 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
2397 | 145 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 145 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
2398 | 146 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 146 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
2399 | 147 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 147 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
2400 | 148 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 148 | compute_dm.o: sparse_matrices.o units.o |
2401 | 149 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 149 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
2402 | 150 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 150 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
2403 | 151 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 151 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
2404 | @@ -157,8 +157,8 @@ | |||
2405 | 157 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 157 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
2406 | 158 | compute_pw_matrix.o: sparse_matrices.o | 158 | compute_pw_matrix.o: sparse_matrices.o |
2407 | 159 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 159 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
2410 | 160 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 160 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
2411 | 161 | compute_rhog.o: siesta_options.o sparse_matrices.o | 161 | compute_rhog.o: sparse_matrices.o |
2412 | 162 | conjgr.o: precision.o | 162 | conjgr.o: precision.o |
2413 | 163 | conjgr_old.o: precision.o | 163 | conjgr_old.o: precision.o |
2414 | 164 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 164 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
2415 | @@ -185,13 +185,15 @@ | |||
2416 | 185 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 185 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
2417 | 186 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 186 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
2418 | 187 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 187 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
2420 | 188 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 188 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2421 | 189 | diag2g.o: precision.o | ||
2422 | 189 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 190 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2424 | 190 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 191 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2425 | 192 | diag3g.o: precision.o | ||
2426 | 191 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 193 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2427 | 192 | diag_option.o: parallel.o precision.o | 194 | diag_option.o: parallel.o precision.o |
2430 | 193 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 195 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
2431 | 194 | diagg.o: precision.o writewave.o | 196 | diagg.o: parallelsubs.o precision.o writewave.o |
2432 | 195 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 197 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
2433 | 196 | diagk.o: precision.o writewave.o | 198 | diagk.o: precision.o writewave.o |
2434 | 197 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 199 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
2435 | @@ -233,11 +235,11 @@ | |||
2436 | 233 | fft1d.o: local_sys.o parallel.o precision.o | 235 | fft1d.o: local_sys.o parallel.o precision.o |
2437 | 234 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 236 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
2438 | 235 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 237 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
2444 | 236 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 238 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
2445 | 237 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 239 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
2446 | 238 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 240 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
2447 | 239 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 241 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
2448 | 240 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 242 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2449 | 241 | final_H_f_stress.o: spinorbit.o units.o | 243 | final_H_f_stress.o: spinorbit.o units.o |
2450 | 242 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 244 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
2451 | 243 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 245 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
2452 | @@ -306,8 +308,8 @@ | |||
2453 | 306 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 308 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2454 | 307 | listsc.o: alloc.o | 309 | listsc.o: alloc.o |
2455 | 308 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 310 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
2458 | 309 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 311 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
2459 | 310 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 312 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2460 | 311 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 313 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2461 | 312 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 314 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2462 | 313 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 315 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2463 | @@ -376,10 +378,10 @@ | |||
2464 | 376 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 378 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2465 | 377 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 379 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
2466 | 378 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 380 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
2471 | 379 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 381 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
2472 | 380 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 382 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
2473 | 381 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 383 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
2474 | 382 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 384 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
2475 | 383 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 385 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
2476 | 384 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 386 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
2477 | 385 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 387 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
2478 | @@ -483,7 +485,7 @@ | |||
2479 | 483 | m_ts_electrode.o: parallel.o precision.o units.o | 485 | m_ts_electrode.o: parallel.o precision.o units.o |
2480 | 484 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 486 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2481 | 485 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 487 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
2483 | 486 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 488 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
2484 | 487 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 489 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
2485 | 488 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 490 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
2486 | 489 | m_ts_electype.o: units.o | 491 | m_ts_electype.o: units.o |
2487 | @@ -676,14 +678,13 @@ | |||
2488 | 676 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 678 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
2489 | 677 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 679 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
2490 | 678 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 680 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
2494 | 679 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 681 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
2495 | 680 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 682 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
2493 | 681 | post_scf_work.o: sparse_matrices.o | ||
2496 | 682 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 683 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
2497 | 683 | print_spin.o: siesta_cml.o sparse_matrices.o | 684 | print_spin.o: siesta_cml.o sparse_matrices.o |
2498 | 684 | printmatrix.o: alloc.o | 685 | printmatrix.o: alloc.o |
2499 | 685 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 686 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
2501 | 686 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 687 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
2502 | 687 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 688 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2503 | 688 | propor.o: local_sys.o precision.o | 689 | propor.o: local_sys.o precision.o |
2504 | 689 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 690 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2505 | @@ -733,11 +734,10 @@ | |||
2506 | 733 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 734 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
2507 | 734 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 735 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
2508 | 735 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 736 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
2514 | 736 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 737 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
2515 | 737 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 738 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
2516 | 738 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 739 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
2517 | 739 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 740 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2513 | 740 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
2518 | 741 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 741 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
2519 | 742 | shaper.o: atmfuncs.o mneighb.o precision.o | 742 | shaper.o: atmfuncs.o mneighb.o precision.o |
2520 | 743 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 743 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
2521 | @@ -750,10 +750,10 @@ | |||
2522 | 750 | siesta2wannier90.o: siesta_options.o | 750 | siesta2wannier90.o: siesta_options.o |
2523 | 751 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 751 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
2524 | 752 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 752 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
2529 | 753 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 753 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
2530 | 754 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 754 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
2531 | 755 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 755 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
2532 | 756 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 756 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
2533 | 757 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 757 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
2534 | 758 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 758 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
2535 | 759 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 759 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
2536 | @@ -784,7 +784,7 @@ | |||
2537 | 784 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 784 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2538 | 785 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 785 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
2539 | 786 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 786 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
2541 | 787 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 787 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
2542 | 788 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 788 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
2543 | 789 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 789 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
2544 | 790 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 790 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
2545 | @@ -816,14 +816,14 @@ | |||
2546 | 816 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 816 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
2547 | 817 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 817 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
2548 | 818 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 818 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
2557 | 819 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 819 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
2558 | 820 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 820 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
2559 | 821 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 821 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
2560 | 822 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 822 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
2561 | 823 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 823 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
2562 | 824 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 824 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
2563 | 825 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 825 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
2564 | 826 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 826 | state_init.o: units.o write_subs.o zmatrix.o |
2565 | 827 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 827 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
2566 | 828 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 828 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
2567 | 829 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 829 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
2568 | 830 | 830 | ||
2569 | === modified file 'Util/Helpers/Makefile' | |||
2570 | --- Util/Helpers/Makefile 2018-06-08 09:23:57 +0000 | |||
2571 | +++ Util/Helpers/Makefile 2018-06-26 07:59:48 +0000 | |||
2572 | @@ -93,7 +93,7 @@ | |||
2573 | 93 | atomlwf.o: spatial.o | 93 | atomlwf.o: spatial.o |
2574 | 94 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 94 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
2575 | 95 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 95 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
2577 | 96 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 96 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
2578 | 97 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 97 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
2579 | 98 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 98 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
2580 | 99 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 99 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
2581 | @@ -145,10 +145,10 @@ | |||
2582 | 145 | coceri.o: files.o periodic_table.o precision.o units.o | 145 | coceri.o: files.o periodic_table.o precision.o units.o |
2583 | 146 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 146 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
2584 | 147 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 147 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
2589 | 148 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 148 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
2590 | 149 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 149 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
2591 | 150 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 150 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
2592 | 151 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 151 | compute_dm.o: sparse_matrices.o units.o |
2593 | 152 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 152 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
2594 | 153 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 153 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
2595 | 154 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 154 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
2596 | @@ -160,8 +160,8 @@ | |||
2597 | 160 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 160 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
2598 | 161 | compute_pw_matrix.o: sparse_matrices.o | 161 | compute_pw_matrix.o: sparse_matrices.o |
2599 | 162 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 162 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
2602 | 163 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 163 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
2603 | 164 | compute_rhog.o: siesta_options.o sparse_matrices.o | 164 | compute_rhog.o: sparse_matrices.o |
2604 | 165 | conjgr.o: precision.o | 165 | conjgr.o: precision.o |
2605 | 166 | conjgr_old.o: precision.o | 166 | conjgr_old.o: precision.o |
2606 | 167 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 167 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
2607 | @@ -188,13 +188,15 @@ | |||
2608 | 188 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 188 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
2609 | 189 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 189 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
2610 | 190 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 190 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
2612 | 191 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 191 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2613 | 192 | diag2g.o: precision.o | ||
2614 | 192 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 193 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2616 | 193 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 194 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2617 | 195 | diag3g.o: precision.o | ||
2618 | 194 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 196 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2619 | 195 | diag_option.o: parallel.o precision.o | 197 | diag_option.o: parallel.o precision.o |
2622 | 196 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 198 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
2623 | 197 | diagg.o: precision.o writewave.o | 199 | diagg.o: parallelsubs.o precision.o writewave.o |
2624 | 198 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 200 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
2625 | 199 | diagk.o: precision.o writewave.o | 201 | diagk.o: precision.o writewave.o |
2626 | 200 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 202 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
2627 | @@ -236,11 +238,11 @@ | |||
2628 | 236 | fft1d.o: local_sys.o parallel.o precision.o | 238 | fft1d.o: local_sys.o parallel.o precision.o |
2629 | 237 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 239 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
2630 | 238 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 240 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
2636 | 239 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 241 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
2637 | 240 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 242 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
2638 | 241 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 243 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
2639 | 242 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 244 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
2640 | 243 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 245 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2641 | 244 | final_H_f_stress.o: spinorbit.o units.o | 246 | final_H_f_stress.o: spinorbit.o units.o |
2642 | 245 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 247 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
2643 | 246 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 248 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
2644 | @@ -309,8 +311,8 @@ | |||
2645 | 309 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 311 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2646 | 310 | listsc.o: alloc.o | 312 | listsc.o: alloc.o |
2647 | 311 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 313 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
2650 | 312 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 314 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
2651 | 313 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 315 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2652 | 314 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 316 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2653 | 315 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 317 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2654 | 316 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 318 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2655 | @@ -379,10 +381,10 @@ | |||
2656 | 379 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 381 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2657 | 380 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 382 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
2658 | 381 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 383 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
2663 | 382 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 384 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
2664 | 383 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 385 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
2665 | 384 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 386 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
2666 | 385 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 387 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
2667 | 386 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 388 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
2668 | 387 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 389 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
2669 | 388 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 390 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
2670 | @@ -486,7 +488,7 @@ | |||
2671 | 486 | m_ts_electrode.o: parallel.o precision.o units.o | 488 | m_ts_electrode.o: parallel.o precision.o units.o |
2672 | 487 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 489 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2673 | 488 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 490 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
2675 | 489 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 491 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
2676 | 490 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 492 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
2677 | 491 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 493 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
2678 | 492 | m_ts_electype.o: units.o | 494 | m_ts_electype.o: units.o |
2679 | @@ -679,14 +681,13 @@ | |||
2680 | 679 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 681 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
2681 | 680 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 682 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
2682 | 681 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 683 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
2686 | 682 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 684 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
2687 | 683 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 685 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
2685 | 684 | post_scf_work.o: sparse_matrices.o | ||
2688 | 685 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 686 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
2689 | 686 | print_spin.o: siesta_cml.o sparse_matrices.o | 687 | print_spin.o: siesta_cml.o sparse_matrices.o |
2690 | 687 | printmatrix.o: alloc.o | 688 | printmatrix.o: alloc.o |
2691 | 688 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 689 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
2693 | 689 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 690 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
2694 | 690 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 691 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2695 | 691 | propor.o: local_sys.o precision.o | 692 | propor.o: local_sys.o precision.o |
2696 | 692 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 693 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2697 | @@ -736,11 +737,10 @@ | |||
2698 | 736 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 737 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
2699 | 737 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 738 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
2700 | 738 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 739 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
2706 | 739 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 740 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
2707 | 740 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 741 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
2708 | 741 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 742 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
2709 | 742 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 743 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2705 | 743 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
2710 | 744 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 744 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
2711 | 745 | shaper.o: atmfuncs.o mneighb.o precision.o | 745 | shaper.o: atmfuncs.o mneighb.o precision.o |
2712 | 746 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 746 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
2713 | @@ -753,10 +753,10 @@ | |||
2714 | 753 | siesta2wannier90.o: siesta_options.o | 753 | siesta2wannier90.o: siesta_options.o |
2715 | 754 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 754 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
2716 | 755 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 755 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
2721 | 756 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 756 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
2722 | 757 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 757 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
2723 | 758 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 758 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
2724 | 759 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 759 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
2725 | 760 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 760 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
2726 | 761 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 761 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
2727 | 762 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 762 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
2728 | @@ -787,7 +787,7 @@ | |||
2729 | 787 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 787 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2730 | 788 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 788 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
2731 | 789 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 789 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
2733 | 790 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 790 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
2734 | 791 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 791 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
2735 | 792 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 792 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
2736 | 793 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 793 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
2737 | @@ -819,14 +819,14 @@ | |||
2738 | 819 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 819 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
2739 | 820 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 820 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
2740 | 821 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 821 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
2749 | 822 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 822 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
2750 | 823 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 823 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
2751 | 824 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 824 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
2752 | 825 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 825 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
2753 | 826 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 826 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
2754 | 827 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 827 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
2755 | 828 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 828 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
2756 | 829 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 829 | state_init.o: units.o write_subs.o zmatrix.o |
2757 | 830 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 830 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
2758 | 831 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 831 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
2759 | 832 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 832 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
2760 | 833 | 833 | ||
2761 | === modified file 'Util/STM/ol-stm/Src/Makefile' | |||
2762 | --- Util/STM/ol-stm/Src/Makefile 2018-06-08 09:23:57 +0000 | |||
2763 | +++ Util/STM/ol-stm/Src/Makefile 2018-06-26 07:59:48 +0000 | |||
2764 | @@ -170,7 +170,7 @@ | |||
2765 | 170 | atomlwf.o: spatial.o | 170 | atomlwf.o: spatial.o |
2766 | 171 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 171 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
2767 | 172 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 172 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
2769 | 173 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 173 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
2770 | 174 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 174 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
2771 | 175 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 175 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
2772 | 176 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 176 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
2773 | @@ -227,10 +227,10 @@ | |||
2774 | 227 | coceri.o: files.o periodic_table.o precision.o units.o | 227 | coceri.o: files.o periodic_table.o precision.o units.o |
2775 | 228 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 228 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
2776 | 229 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 229 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
2781 | 230 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 230 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
2782 | 231 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 231 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
2783 | 232 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 232 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
2784 | 233 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 233 | compute_dm.o: sparse_matrices.o units.o |
2785 | 234 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 234 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
2786 | 235 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 235 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
2787 | 236 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 236 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
2788 | @@ -242,8 +242,8 @@ | |||
2789 | 242 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 242 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
2790 | 243 | compute_pw_matrix.o: sparse_matrices.o | 243 | compute_pw_matrix.o: sparse_matrices.o |
2791 | 244 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 244 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
2794 | 245 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 245 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
2795 | 246 | compute_rhog.o: siesta_options.o sparse_matrices.o | 246 | compute_rhog.o: sparse_matrices.o |
2796 | 247 | conjgr.o: precision.o | 247 | conjgr.o: precision.o |
2797 | 248 | conjgr_old.o: precision.o | 248 | conjgr_old.o: precision.o |
2798 | 249 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 249 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
2799 | @@ -270,13 +270,15 @@ | |||
2800 | 270 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 270 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
2801 | 271 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 271 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
2802 | 272 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 272 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
2804 | 273 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 273 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2805 | 274 | diag2g.o: precision.o | ||
2806 | 274 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 275 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2808 | 275 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 276 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2809 | 277 | diag3g.o: precision.o | ||
2810 | 276 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 278 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
2811 | 277 | diag_option.o: parallel.o precision.o | 279 | diag_option.o: parallel.o precision.o |
2814 | 278 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 280 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
2815 | 279 | diagg.o: precision.o writewave.o | 281 | diagg.o: parallelsubs.o precision.o writewave.o |
2816 | 280 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 282 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
2817 | 281 | diagk.o: precision.o writewave.o | 283 | diagk.o: precision.o writewave.o |
2818 | 282 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 284 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
2819 | @@ -318,11 +320,11 @@ | |||
2820 | 318 | fft1d.o: local_sys.o parallel.o precision.o | 320 | fft1d.o: local_sys.o parallel.o precision.o |
2821 | 319 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 321 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
2822 | 320 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 322 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
2828 | 321 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 323 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
2829 | 322 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 324 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
2830 | 323 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 325 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
2831 | 324 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 326 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
2832 | 325 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 327 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2833 | 326 | final_H_f_stress.o: spinorbit.o units.o | 328 | final_H_f_stress.o: spinorbit.o units.o |
2834 | 327 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 329 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
2835 | 328 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 330 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
2836 | @@ -391,8 +393,8 @@ | |||
2837 | 391 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 393 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2838 | 392 | listsc.o: alloc.o | 394 | listsc.o: alloc.o |
2839 | 393 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 395 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
2842 | 394 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 396 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
2843 | 395 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 397 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2844 | 396 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 398 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2845 | 397 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 399 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2846 | 398 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 400 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2847 | @@ -461,10 +463,10 @@ | |||
2848 | 461 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 463 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2849 | 462 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 464 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
2850 | 463 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 465 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
2855 | 464 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 466 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
2856 | 465 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 467 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
2857 | 466 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 468 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
2858 | 467 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 469 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
2859 | 468 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 470 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
2860 | 469 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 471 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
2861 | 470 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 472 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
2862 | @@ -568,7 +570,7 @@ | |||
2863 | 568 | m_ts_electrode.o: parallel.o precision.o units.o | 570 | m_ts_electrode.o: parallel.o precision.o units.o |
2864 | 569 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 571 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
2865 | 570 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 572 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
2867 | 571 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 573 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
2868 | 572 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 574 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
2869 | 573 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 575 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
2870 | 574 | m_ts_electype.o: units.o | 576 | m_ts_electype.o: units.o |
2871 | @@ -761,14 +763,13 @@ | |||
2872 | 761 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 763 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
2873 | 762 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 764 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
2874 | 763 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 765 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
2878 | 764 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 766 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
2879 | 765 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 767 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
2877 | 766 | post_scf_work.o: sparse_matrices.o | ||
2880 | 767 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 768 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
2881 | 768 | print_spin.o: siesta_cml.o sparse_matrices.o | 769 | print_spin.o: siesta_cml.o sparse_matrices.o |
2882 | 769 | printmatrix.o: alloc.o | 770 | printmatrix.o: alloc.o |
2883 | 770 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 771 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
2885 | 771 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 772 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
2886 | 772 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 773 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2887 | 773 | propor.o: local_sys.o precision.o | 774 | propor.o: local_sys.o precision.o |
2888 | 774 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 775 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2889 | @@ -818,11 +819,10 @@ | |||
2890 | 818 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 819 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
2891 | 819 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 820 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
2892 | 820 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 821 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
2898 | 821 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 822 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
2899 | 822 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 823 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
2900 | 823 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 824 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
2901 | 824 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 825 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
2897 | 825 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
2902 | 826 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 826 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
2903 | 827 | shaper.o: atmfuncs.o mneighb.o precision.o | 827 | shaper.o: atmfuncs.o mneighb.o precision.o |
2904 | 828 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 828 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
2905 | @@ -835,10 +835,10 @@ | |||
2906 | 835 | siesta2wannier90.o: siesta_options.o | 835 | siesta2wannier90.o: siesta_options.o |
2907 | 836 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 836 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
2908 | 837 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 837 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
2913 | 838 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 838 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
2914 | 839 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 839 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
2915 | 840 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 840 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
2916 | 841 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 841 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
2917 | 842 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 842 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
2918 | 843 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 843 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
2919 | 844 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 844 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
2920 | @@ -869,7 +869,7 @@ | |||
2921 | 869 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 869 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2922 | 870 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 870 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
2923 | 871 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 871 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
2925 | 872 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 872 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
2926 | 873 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 873 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
2927 | 874 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 874 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
2928 | 875 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 875 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
2929 | @@ -901,14 +901,14 @@ | |||
2930 | 901 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 901 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
2931 | 902 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 902 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
2932 | 903 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 903 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
2941 | 904 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 904 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
2942 | 905 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 905 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
2943 | 906 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 906 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
2944 | 907 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 907 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
2945 | 908 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 908 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
2946 | 909 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 909 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
2947 | 910 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 910 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
2948 | 911 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 911 | state_init.o: units.o write_subs.o zmatrix.o |
2949 | 912 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 912 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
2950 | 913 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 913 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
2951 | 914 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 914 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
2952 | 915 | 915 | ||
2953 | === modified file 'Util/SpPivot/Makefile' | |||
2954 | --- Util/SpPivot/Makefile 2018-06-08 09:23:57 +0000 | |||
2955 | +++ Util/SpPivot/Makefile 2018-06-26 07:59:48 +0000 | |||
2956 | @@ -99,7 +99,7 @@ | |||
2957 | 99 | atomlwf.o: spatial.o | 99 | atomlwf.o: spatial.o |
2958 | 100 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 100 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
2959 | 101 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 101 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
2961 | 102 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 102 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
2962 | 103 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 103 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
2963 | 104 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 104 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
2964 | 105 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 105 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
2965 | @@ -156,10 +156,10 @@ | |||
2966 | 156 | coceri.o: files.o periodic_table.o precision.o units.o | 156 | coceri.o: files.o periodic_table.o precision.o units.o |
2967 | 157 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 157 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
2968 | 158 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 158 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
2973 | 159 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 159 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
2974 | 160 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 160 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
2975 | 161 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 161 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
2976 | 162 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 162 | compute_dm.o: sparse_matrices.o units.o |
2977 | 163 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 163 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
2978 | 164 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 164 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
2979 | 165 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 165 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
2980 | @@ -171,8 +171,8 @@ | |||
2981 | 171 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 171 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
2982 | 172 | compute_pw_matrix.o: sparse_matrices.o | 172 | compute_pw_matrix.o: sparse_matrices.o |
2983 | 173 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 173 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
2986 | 174 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 174 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
2987 | 175 | compute_rhog.o: siesta_options.o sparse_matrices.o | 175 | compute_rhog.o: sparse_matrices.o |
2988 | 176 | conjgr.o: precision.o | 176 | conjgr.o: precision.o |
2989 | 177 | conjgr_old.o: precision.o | 177 | conjgr_old.o: precision.o |
2990 | 178 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 178 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
2991 | @@ -199,13 +199,15 @@ | |||
2992 | 199 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 199 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
2993 | 200 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 200 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
2994 | 201 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 201 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
2996 | 202 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 202 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
2997 | 203 | diag2g.o: precision.o | ||
2998 | 203 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 204 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3000 | 204 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 205 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3001 | 206 | diag3g.o: precision.o | ||
3002 | 205 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 207 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3003 | 206 | diag_option.o: parallel.o precision.o | 208 | diag_option.o: parallel.o precision.o |
3006 | 207 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 209 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
3007 | 208 | diagg.o: precision.o writewave.o | 210 | diagg.o: parallelsubs.o precision.o writewave.o |
3008 | 209 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 211 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
3009 | 210 | diagk.o: precision.o writewave.o | 212 | diagk.o: precision.o writewave.o |
3010 | 211 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 213 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
3011 | @@ -247,11 +249,11 @@ | |||
3012 | 247 | fft1d.o: local_sys.o parallel.o precision.o | 249 | fft1d.o: local_sys.o parallel.o precision.o |
3013 | 248 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 250 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
3014 | 249 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 251 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
3020 | 250 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 252 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
3021 | 251 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 253 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
3022 | 252 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 254 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
3023 | 253 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 255 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
3024 | 254 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 256 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3025 | 255 | final_H_f_stress.o: spinorbit.o units.o | 257 | final_H_f_stress.o: spinorbit.o units.o |
3026 | 256 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 258 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
3027 | 257 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 259 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
3028 | @@ -320,8 +322,8 @@ | |||
3029 | 320 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 322 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3030 | 321 | listsc.o: alloc.o | 323 | listsc.o: alloc.o |
3031 | 322 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 324 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
3034 | 323 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 325 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
3035 | 324 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 326 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3036 | 325 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 327 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3037 | 326 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 328 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3038 | 327 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 329 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3039 | @@ -390,10 +392,10 @@ | |||
3040 | 390 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 392 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3041 | 391 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 393 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
3042 | 392 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 394 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
3047 | 393 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 395 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
3048 | 394 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 396 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
3049 | 395 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 397 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
3050 | 396 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 398 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
3051 | 397 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 399 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
3052 | 398 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 400 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
3053 | 399 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 401 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
3054 | @@ -497,7 +499,7 @@ | |||
3055 | 497 | m_ts_electrode.o: parallel.o precision.o units.o | 499 | m_ts_electrode.o: parallel.o precision.o units.o |
3056 | 498 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 500 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3057 | 499 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 501 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
3059 | 500 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 502 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
3060 | 501 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 503 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
3061 | 502 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 504 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
3062 | 503 | m_ts_electype.o: units.o | 505 | m_ts_electype.o: units.o |
3063 | @@ -690,14 +692,13 @@ | |||
3064 | 690 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 692 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
3065 | 691 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 693 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
3066 | 692 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 694 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
3070 | 693 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 695 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
3071 | 694 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 696 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
3069 | 695 | post_scf_work.o: sparse_matrices.o | ||
3072 | 696 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 697 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
3073 | 697 | print_spin.o: siesta_cml.o sparse_matrices.o | 698 | print_spin.o: siesta_cml.o sparse_matrices.o |
3074 | 698 | printmatrix.o: alloc.o | 699 | printmatrix.o: alloc.o |
3075 | 699 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 700 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
3077 | 700 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 701 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
3078 | 701 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 702 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3079 | 702 | propor.o: local_sys.o precision.o | 703 | propor.o: local_sys.o precision.o |
3080 | 703 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 704 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3081 | @@ -747,11 +748,10 @@ | |||
3082 | 747 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 748 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
3083 | 748 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 749 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
3084 | 749 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 750 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
3090 | 750 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 751 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
3091 | 751 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 752 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
3092 | 752 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 753 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
3093 | 753 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 754 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3089 | 754 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
3094 | 755 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 755 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
3095 | 756 | shaper.o: atmfuncs.o mneighb.o precision.o | 756 | shaper.o: atmfuncs.o mneighb.o precision.o |
3096 | 757 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 757 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
3097 | @@ -764,10 +764,10 @@ | |||
3098 | 764 | siesta2wannier90.o: siesta_options.o | 764 | siesta2wannier90.o: siesta_options.o |
3099 | 765 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 765 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
3100 | 766 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 766 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
3105 | 767 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 767 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
3106 | 768 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 768 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
3107 | 769 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 769 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
3108 | 770 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 770 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
3109 | 771 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 771 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
3110 | 772 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 772 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
3111 | 773 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 773 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
3112 | @@ -798,7 +798,7 @@ | |||
3113 | 798 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 798 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3114 | 799 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 799 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
3115 | 800 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 800 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
3117 | 801 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 801 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
3118 | 802 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 802 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
3119 | 803 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 803 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
3120 | 804 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 804 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
3121 | @@ -830,14 +830,14 @@ | |||
3122 | 830 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 830 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
3123 | 831 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 831 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
3124 | 832 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 832 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
3133 | 833 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 833 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
3134 | 834 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 834 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
3135 | 835 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 835 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
3136 | 836 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 836 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
3137 | 837 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 837 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
3138 | 838 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 838 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
3139 | 839 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 839 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
3140 | 840 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 840 | state_init.o: units.o write_subs.o zmatrix.o |
3141 | 841 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 841 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
3142 | 842 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 842 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
3143 | 843 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 843 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
3144 | 844 | 844 | ||
3145 | === modified file 'Util/TS/TBtrans/Makefile' | |||
3146 | --- Util/TS/TBtrans/Makefile 2018-06-08 09:23:57 +0000 | |||
3147 | +++ Util/TS/TBtrans/Makefile 2018-06-26 07:59:48 +0000 | |||
3148 | @@ -355,7 +355,7 @@ | |||
3149 | 355 | atomlwf.o: spatial.o | 355 | atomlwf.o: spatial.o |
3150 | 356 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 356 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
3151 | 357 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 357 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
3153 | 358 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 358 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
3154 | 359 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 359 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
3155 | 360 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 360 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
3156 | 361 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 361 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
3157 | @@ -412,10 +412,10 @@ | |||
3158 | 412 | coceri.o: files.o periodic_table.o precision.o units.o | 412 | coceri.o: files.o periodic_table.o precision.o units.o |
3159 | 413 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 413 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
3160 | 414 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 414 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
3165 | 415 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 415 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
3166 | 416 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 416 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
3167 | 417 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 417 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
3168 | 418 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 418 | compute_dm.o: sparse_matrices.o units.o |
3169 | 419 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 419 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
3170 | 420 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 420 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
3171 | 421 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 421 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
3172 | @@ -427,8 +427,8 @@ | |||
3173 | 427 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 427 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
3174 | 428 | compute_pw_matrix.o: sparse_matrices.o | 428 | compute_pw_matrix.o: sparse_matrices.o |
3175 | 429 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 429 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
3178 | 430 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 430 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
3179 | 431 | compute_rhog.o: siesta_options.o sparse_matrices.o | 431 | compute_rhog.o: sparse_matrices.o |
3180 | 432 | conjgr.o: precision.o | 432 | conjgr.o: precision.o |
3181 | 433 | conjgr_old.o: precision.o | 433 | conjgr_old.o: precision.o |
3182 | 434 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 434 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
3183 | @@ -455,13 +455,15 @@ | |||
3184 | 455 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 455 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
3185 | 456 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 456 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
3186 | 457 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 457 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
3188 | 458 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 458 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3189 | 459 | diag2g.o: precision.o | ||
3190 | 459 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 460 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3192 | 460 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 461 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3193 | 462 | diag3g.o: precision.o | ||
3194 | 461 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 463 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3195 | 462 | diag_option.o: parallel.o precision.o | 464 | diag_option.o: parallel.o precision.o |
3198 | 463 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 465 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
3199 | 464 | diagg.o: precision.o writewave.o | 466 | diagg.o: parallelsubs.o precision.o writewave.o |
3200 | 465 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 467 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
3201 | 466 | diagk.o: precision.o writewave.o | 468 | diagk.o: precision.o writewave.o |
3202 | 467 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 469 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
3203 | @@ -503,11 +505,11 @@ | |||
3204 | 503 | fft1d.o: local_sys.o parallel.o precision.o | 505 | fft1d.o: local_sys.o parallel.o precision.o |
3205 | 504 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 506 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
3206 | 505 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 507 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
3212 | 506 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 508 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
3213 | 507 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 509 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
3214 | 508 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 510 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
3215 | 509 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 511 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
3216 | 510 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 512 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3217 | 511 | final_H_f_stress.o: spinorbit.o units.o | 513 | final_H_f_stress.o: spinorbit.o units.o |
3218 | 512 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 514 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
3219 | 513 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 515 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
3220 | @@ -576,8 +578,8 @@ | |||
3221 | 576 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 578 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3222 | 577 | listsc.o: alloc.o | 579 | listsc.o: alloc.o |
3223 | 578 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 580 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
3226 | 579 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 581 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
3227 | 580 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 582 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3228 | 581 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 583 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3229 | 582 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 584 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3230 | 583 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 585 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3231 | @@ -646,10 +648,10 @@ | |||
3232 | 646 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 648 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3233 | 647 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 649 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
3234 | 648 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 650 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
3239 | 649 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 651 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
3240 | 650 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 652 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
3241 | 651 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 653 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
3242 | 652 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 654 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
3243 | 653 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 655 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
3244 | 654 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 656 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
3245 | 655 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 657 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
3246 | @@ -753,7 +755,7 @@ | |||
3247 | 753 | m_ts_electrode.o: parallel.o precision.o units.o | 755 | m_ts_electrode.o: parallel.o precision.o units.o |
3248 | 754 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 756 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3249 | 755 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 757 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
3251 | 756 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 758 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
3252 | 757 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 759 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
3253 | 758 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 760 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
3254 | 759 | m_ts_electype.o: units.o | 761 | m_ts_electype.o: units.o |
3255 | @@ -946,14 +948,13 @@ | |||
3256 | 946 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 948 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
3257 | 947 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 949 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
3258 | 948 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 950 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
3262 | 949 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 951 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
3263 | 950 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 952 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
3261 | 951 | post_scf_work.o: sparse_matrices.o | ||
3264 | 952 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 953 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
3265 | 953 | print_spin.o: siesta_cml.o sparse_matrices.o | 954 | print_spin.o: siesta_cml.o sparse_matrices.o |
3266 | 954 | printmatrix.o: alloc.o | 955 | printmatrix.o: alloc.o |
3267 | 955 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 956 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
3269 | 956 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 957 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
3270 | 957 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 958 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3271 | 958 | propor.o: local_sys.o precision.o | 959 | propor.o: local_sys.o precision.o |
3272 | 959 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 960 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3273 | @@ -1003,11 +1004,10 @@ | |||
3274 | 1003 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 1004 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
3275 | 1004 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 1005 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
3276 | 1005 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 1006 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
3282 | 1006 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 1007 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
3283 | 1007 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 1008 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
3284 | 1008 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 1009 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
3285 | 1009 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 1010 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3281 | 1010 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
3286 | 1011 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 1011 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
3287 | 1012 | shaper.o: atmfuncs.o mneighb.o precision.o | 1012 | shaper.o: atmfuncs.o mneighb.o precision.o |
3288 | 1013 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 1013 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
3289 | @@ -1020,10 +1020,10 @@ | |||
3290 | 1020 | siesta2wannier90.o: siesta_options.o | 1020 | siesta2wannier90.o: siesta_options.o |
3291 | 1021 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 1021 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
3292 | 1022 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 1022 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
3297 | 1023 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 1023 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
3298 | 1024 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 1024 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
3299 | 1025 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 1025 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
3300 | 1026 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 1026 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
3301 | 1027 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 1027 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
3302 | 1028 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 1028 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
3303 | 1029 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 1029 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
3304 | @@ -1054,7 +1054,7 @@ | |||
3305 | 1054 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 1054 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3306 | 1055 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 1055 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
3307 | 1056 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 1056 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
3309 | 1057 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 1057 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
3310 | 1058 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 1058 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
3311 | 1059 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 1059 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
3312 | 1060 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 1060 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
3313 | @@ -1086,14 +1086,14 @@ | |||
3314 | 1086 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 1086 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
3315 | 1087 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 1087 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
3316 | 1088 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 1088 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
3325 | 1089 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 1089 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
3326 | 1090 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 1090 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
3327 | 1091 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 1091 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
3328 | 1092 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 1092 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
3329 | 1093 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 1093 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
3330 | 1094 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 1094 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
3331 | 1095 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 1095 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
3332 | 1096 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 1096 | state_init.o: units.o write_subs.o zmatrix.o |
3333 | 1097 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 1097 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
3334 | 1098 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 1098 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
3335 | 1099 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 1099 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
3336 | 1100 | 1100 | ||
3337 | === modified file 'Util/TS/ts2ts/Makefile' | |||
3338 | --- Util/TS/ts2ts/Makefile 2018-06-08 09:23:57 +0000 | |||
3339 | +++ Util/TS/ts2ts/Makefile 2018-06-26 07:59:48 +0000 | |||
3340 | @@ -92,7 +92,7 @@ | |||
3341 | 92 | atomlwf.o: spatial.o | 92 | atomlwf.o: spatial.o |
3342 | 93 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 93 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
3343 | 94 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 94 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
3345 | 95 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 95 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
3346 | 96 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 96 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
3347 | 97 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 97 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
3348 | 98 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 98 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
3349 | @@ -149,10 +149,10 @@ | |||
3350 | 149 | coceri.o: files.o periodic_table.o precision.o units.o | 149 | coceri.o: files.o periodic_table.o precision.o units.o |
3351 | 150 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 150 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
3352 | 151 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 151 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
3357 | 152 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 152 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
3358 | 153 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 153 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
3359 | 154 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 154 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
3360 | 155 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 155 | compute_dm.o: sparse_matrices.o units.o |
3361 | 156 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 156 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
3362 | 157 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 157 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
3363 | 158 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 158 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
3364 | @@ -164,8 +164,8 @@ | |||
3365 | 164 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 164 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
3366 | 165 | compute_pw_matrix.o: sparse_matrices.o | 165 | compute_pw_matrix.o: sparse_matrices.o |
3367 | 166 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 166 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
3370 | 167 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 167 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
3371 | 168 | compute_rhog.o: siesta_options.o sparse_matrices.o | 168 | compute_rhog.o: sparse_matrices.o |
3372 | 169 | conjgr.o: precision.o | 169 | conjgr.o: precision.o |
3373 | 170 | conjgr_old.o: precision.o | 170 | conjgr_old.o: precision.o |
3374 | 171 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 171 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
3375 | @@ -192,13 +192,15 @@ | |||
3376 | 192 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 192 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
3377 | 193 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 193 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
3378 | 194 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 194 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
3380 | 195 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 195 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3381 | 196 | diag2g.o: precision.o | ||
3382 | 196 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 197 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3384 | 197 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 198 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3385 | 199 | diag3g.o: precision.o | ||
3386 | 198 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 200 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3387 | 199 | diag_option.o: parallel.o precision.o | 201 | diag_option.o: parallel.o precision.o |
3390 | 200 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 202 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
3391 | 201 | diagg.o: precision.o writewave.o | 203 | diagg.o: parallelsubs.o precision.o writewave.o |
3392 | 202 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 204 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
3393 | 203 | diagk.o: precision.o writewave.o | 205 | diagk.o: precision.o writewave.o |
3394 | 204 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 206 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
3395 | @@ -240,11 +242,11 @@ | |||
3396 | 240 | fft1d.o: local_sys.o parallel.o precision.o | 242 | fft1d.o: local_sys.o parallel.o precision.o |
3397 | 241 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 243 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
3398 | 242 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 244 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
3404 | 243 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 245 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
3405 | 244 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 246 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
3406 | 245 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 247 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
3407 | 246 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 248 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
3408 | 247 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 249 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3409 | 248 | final_H_f_stress.o: spinorbit.o units.o | 250 | final_H_f_stress.o: spinorbit.o units.o |
3410 | 249 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 251 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
3411 | 250 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 252 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
3412 | @@ -313,8 +315,8 @@ | |||
3413 | 313 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 315 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3414 | 314 | listsc.o: alloc.o | 316 | listsc.o: alloc.o |
3415 | 315 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 317 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
3418 | 316 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 318 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
3419 | 317 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 319 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3420 | 318 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 320 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3421 | 319 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 321 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3422 | 320 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 322 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3423 | @@ -383,10 +385,10 @@ | |||
3424 | 383 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 385 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3425 | 384 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 386 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
3426 | 385 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 387 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
3431 | 386 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 388 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
3432 | 387 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 389 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
3433 | 388 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 390 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
3434 | 389 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 391 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
3435 | 390 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 392 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
3436 | 391 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 393 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
3437 | 392 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 394 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
3438 | @@ -490,7 +492,7 @@ | |||
3439 | 490 | m_ts_electrode.o: parallel.o precision.o units.o | 492 | m_ts_electrode.o: parallel.o precision.o units.o |
3440 | 491 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 493 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3441 | 492 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 494 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
3443 | 493 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 495 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
3444 | 494 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 496 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
3445 | 495 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 497 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
3446 | 496 | m_ts_electype.o: units.o | 498 | m_ts_electype.o: units.o |
3447 | @@ -683,14 +685,13 @@ | |||
3448 | 683 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 685 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
3449 | 684 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 686 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
3450 | 685 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 687 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
3454 | 686 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 688 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
3455 | 687 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 689 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
3453 | 688 | post_scf_work.o: sparse_matrices.o | ||
3456 | 689 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 690 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
3457 | 690 | print_spin.o: siesta_cml.o sparse_matrices.o | 691 | print_spin.o: siesta_cml.o sparse_matrices.o |
3458 | 691 | printmatrix.o: alloc.o | 692 | printmatrix.o: alloc.o |
3459 | 692 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 693 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
3461 | 693 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 694 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
3462 | 694 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 695 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3463 | 695 | propor.o: local_sys.o precision.o | 696 | propor.o: local_sys.o precision.o |
3464 | 696 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 697 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3465 | @@ -740,11 +741,10 @@ | |||
3466 | 740 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 741 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
3467 | 741 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 742 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
3468 | 742 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 743 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
3474 | 743 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 744 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
3475 | 744 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 745 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
3476 | 745 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 746 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
3477 | 746 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 747 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3473 | 747 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
3478 | 748 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 748 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
3479 | 749 | shaper.o: atmfuncs.o mneighb.o precision.o | 749 | shaper.o: atmfuncs.o mneighb.o precision.o |
3480 | 750 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 750 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
3481 | @@ -757,10 +757,10 @@ | |||
3482 | 757 | siesta2wannier90.o: siesta_options.o | 757 | siesta2wannier90.o: siesta_options.o |
3483 | 758 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 758 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
3484 | 759 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 759 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
3489 | 760 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 760 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
3490 | 761 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 761 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
3491 | 762 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 762 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
3492 | 763 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 763 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
3493 | 764 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 764 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
3494 | 765 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 765 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
3495 | 766 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 766 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
3496 | @@ -791,7 +791,7 @@ | |||
3497 | 791 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 791 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3498 | 792 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 792 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
3499 | 793 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 793 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
3501 | 794 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 794 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
3502 | 795 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 795 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
3503 | 796 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 796 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
3504 | 797 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 797 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
3505 | @@ -823,14 +823,14 @@ | |||
3506 | 823 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 823 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
3507 | 824 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 824 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
3508 | 825 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 825 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
3517 | 826 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 826 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
3518 | 827 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 827 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
3519 | 828 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 828 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
3520 | 829 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 829 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
3521 | 830 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 830 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
3522 | 831 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 831 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
3523 | 832 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 832 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
3524 | 833 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 833 | state_init.o: units.o write_subs.o zmatrix.o |
3525 | 834 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 834 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
3526 | 835 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 835 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
3527 | 836 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 836 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
3528 | 837 | 837 | ||
3529 | === modified file 'Util/TS/tshs2tshs/Makefile' | |||
3530 | --- Util/TS/tshs2tshs/Makefile 2018-06-08 09:23:57 +0000 | |||
3531 | +++ Util/TS/tshs2tshs/Makefile 2018-06-26 07:59:48 +0000 | |||
3532 | @@ -158,7 +158,7 @@ | |||
3533 | 158 | atomlwf.o: spatial.o | 158 | atomlwf.o: spatial.o |
3534 | 159 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 159 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
3535 | 160 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 160 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
3537 | 161 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 161 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
3538 | 162 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 162 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
3539 | 163 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 163 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
3540 | 164 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 164 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
3541 | @@ -215,10 +215,10 @@ | |||
3542 | 215 | coceri.o: files.o periodic_table.o precision.o units.o | 215 | coceri.o: files.o periodic_table.o precision.o units.o |
3543 | 216 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 216 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
3544 | 217 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 217 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
3549 | 218 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 218 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
3550 | 219 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 219 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
3551 | 220 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 220 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
3552 | 221 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 221 | compute_dm.o: sparse_matrices.o units.o |
3553 | 222 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 222 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
3554 | 223 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 223 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
3555 | 224 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 224 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
3556 | @@ -230,8 +230,8 @@ | |||
3557 | 230 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 230 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
3558 | 231 | compute_pw_matrix.o: sparse_matrices.o | 231 | compute_pw_matrix.o: sparse_matrices.o |
3559 | 232 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 232 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
3562 | 233 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 233 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
3563 | 234 | compute_rhog.o: siesta_options.o sparse_matrices.o | 234 | compute_rhog.o: sparse_matrices.o |
3564 | 235 | conjgr.o: precision.o | 235 | conjgr.o: precision.o |
3565 | 236 | conjgr_old.o: precision.o | 236 | conjgr_old.o: precision.o |
3566 | 237 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 237 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
3567 | @@ -258,13 +258,15 @@ | |||
3568 | 258 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 258 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
3569 | 259 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 259 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
3570 | 260 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 260 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
3572 | 261 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 261 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3573 | 262 | diag2g.o: precision.o | ||
3574 | 262 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 263 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3576 | 263 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 264 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3577 | 265 | diag3g.o: precision.o | ||
3578 | 264 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 266 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3579 | 265 | diag_option.o: parallel.o precision.o | 267 | diag_option.o: parallel.o precision.o |
3582 | 266 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 268 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
3583 | 267 | diagg.o: precision.o writewave.o | 269 | diagg.o: parallelsubs.o precision.o writewave.o |
3584 | 268 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 270 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
3585 | 269 | diagk.o: precision.o writewave.o | 271 | diagk.o: precision.o writewave.o |
3586 | 270 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 272 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
3587 | @@ -306,11 +308,11 @@ | |||
3588 | 306 | fft1d.o: local_sys.o parallel.o precision.o | 308 | fft1d.o: local_sys.o parallel.o precision.o |
3589 | 307 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 309 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
3590 | 308 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 310 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
3596 | 309 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 311 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
3597 | 310 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 312 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
3598 | 311 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 313 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
3599 | 312 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 314 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
3600 | 313 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 315 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3601 | 314 | final_H_f_stress.o: spinorbit.o units.o | 316 | final_H_f_stress.o: spinorbit.o units.o |
3602 | 315 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 317 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
3603 | 316 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 318 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
3604 | @@ -379,8 +381,8 @@ | |||
3605 | 379 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 381 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3606 | 380 | listsc.o: alloc.o | 382 | listsc.o: alloc.o |
3607 | 381 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 383 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
3610 | 382 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 384 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
3611 | 383 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 385 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3612 | 384 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 386 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3613 | 385 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 387 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3614 | 386 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 388 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3615 | @@ -449,10 +451,10 @@ | |||
3616 | 449 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 451 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3617 | 450 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 452 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
3618 | 451 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 453 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
3623 | 452 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 454 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
3624 | 453 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 455 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
3625 | 454 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 456 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
3626 | 455 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 457 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
3627 | 456 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 458 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
3628 | 457 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 459 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
3629 | 458 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 460 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
3630 | @@ -556,7 +558,7 @@ | |||
3631 | 556 | m_ts_electrode.o: parallel.o precision.o units.o | 558 | m_ts_electrode.o: parallel.o precision.o units.o |
3632 | 557 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 559 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3633 | 558 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 560 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
3635 | 559 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 561 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
3636 | 560 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 562 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
3637 | 561 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 563 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
3638 | 562 | m_ts_electype.o: units.o | 564 | m_ts_electype.o: units.o |
3639 | @@ -749,14 +751,13 @@ | |||
3640 | 749 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 751 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
3641 | 750 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 752 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
3642 | 751 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 753 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
3646 | 752 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 754 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
3647 | 753 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 755 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
3645 | 754 | post_scf_work.o: sparse_matrices.o | ||
3648 | 755 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 756 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
3649 | 756 | print_spin.o: siesta_cml.o sparse_matrices.o | 757 | print_spin.o: siesta_cml.o sparse_matrices.o |
3650 | 757 | printmatrix.o: alloc.o | 758 | printmatrix.o: alloc.o |
3651 | 758 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 759 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
3653 | 759 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 760 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
3654 | 760 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 761 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3655 | 761 | propor.o: local_sys.o precision.o | 762 | propor.o: local_sys.o precision.o |
3656 | 762 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 763 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3657 | @@ -806,11 +807,10 @@ | |||
3658 | 806 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 807 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
3659 | 807 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 808 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
3660 | 808 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 809 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
3666 | 809 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 810 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
3667 | 810 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 811 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
3668 | 811 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 812 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
3669 | 812 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 813 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3665 | 813 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
3670 | 814 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 814 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
3671 | 815 | shaper.o: atmfuncs.o mneighb.o precision.o | 815 | shaper.o: atmfuncs.o mneighb.o precision.o |
3672 | 816 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 816 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
3673 | @@ -823,10 +823,10 @@ | |||
3674 | 823 | siesta2wannier90.o: siesta_options.o | 823 | siesta2wannier90.o: siesta_options.o |
3675 | 824 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 824 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
3676 | 825 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 825 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
3681 | 826 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 826 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
3682 | 827 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 827 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
3683 | 828 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 828 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
3684 | 829 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 829 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
3685 | 830 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 830 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
3686 | 831 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 831 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
3687 | 832 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 832 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
3688 | @@ -857,7 +857,7 @@ | |||
3689 | 857 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 857 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3690 | 858 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 858 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
3691 | 859 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 859 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
3693 | 860 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 860 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
3694 | 861 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 861 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
3695 | 862 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 862 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
3696 | 863 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 863 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
3697 | @@ -889,14 +889,14 @@ | |||
3698 | 889 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 889 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
3699 | 890 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 890 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
3700 | 891 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 891 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
3709 | 892 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 892 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
3710 | 893 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 893 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
3711 | 894 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 894 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
3712 | 895 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 895 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
3713 | 896 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 896 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
3714 | 897 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 897 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
3715 | 898 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 898 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
3716 | 899 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 899 | state_init.o: units.o write_subs.o zmatrix.o |
3717 | 900 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 900 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
3718 | 901 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 901 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
3719 | 902 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 902 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
3720 | 903 | 903 | ||
3721 | === modified file 'Util/VCA/Makefile' | |||
3722 | --- Util/VCA/Makefile 2018-06-08 09:23:57 +0000 | |||
3723 | +++ Util/VCA/Makefile 2018-06-26 07:59:48 +0000 | |||
3724 | @@ -123,7 +123,7 @@ | |||
3725 | 123 | atomlwf.o: spatial.o | 123 | atomlwf.o: spatial.o |
3726 | 124 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o | 124 | automatic_cell.o: atm_types.o atmfuncs.o parallel.o precision.o units.o |
3727 | 125 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o | 125 | bands.o: alloc.o atmfuncs.o atomlist.o densematrix.o diag.o diag_option.o |
3729 | 126 | bands.o: files.o get_kpoints_scale.o local_sys.o m_gamma.o m_spin.o parallel.o | 126 | bands.o: files.o get_kpoints_scale.o local_sys.o m_spin.o parallel.o |
3730 | 127 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o | 127 | bands.o: parallelsubs.o precision.o siesta_geom.o writewave.o |
3731 | 128 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o | 128 | basis_enthalpy.o: atmfuncs.o atomlist.o precision.o siesta_geom.o units.o |
3732 | 129 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o | 129 | basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o |
3733 | @@ -175,10 +175,10 @@ | |||
3734 | 175 | coceri.o: files.o periodic_table.o precision.o units.o | 175 | coceri.o: files.o periodic_table.o precision.o units.o |
3735 | 176 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o | 176 | compute_dm.o: atomlist.o class_SpData1D.o compute_ebs_shift.o diagon.o |
3736 | 177 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o | 177 | compute_dm.o: iodmhs_netcdf.o kpoint_grid.o local_sys.o m_dminim.o m_energies.o |
3741 | 178 | compute_dm.o: m_eo.o m_gamma.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o | 178 | compute_dm.o: m_eo.o m_hsx.o m_pexsi_driver.o m_rmaxh.o m_spin.o m_steps.o |
3742 | 179 | compute_dm.o: m_steps.o m_transiesta.o m_ts_global_vars.o m_zminim.o | 179 | compute_dm.o: m_transiesta.o m_ts_global_vars.o m_zminim.o normalize_dm.o |
3743 | 180 | compute_dm.o: normalize_dm.o ordern.o parallel.o precision.o siesta_geom.o | 180 | compute_dm.o: ordern.o parallel.o precision.o siesta_geom.o siesta_options.o |
3744 | 181 | compute_dm.o: siesta_options.o sparse_matrices.o units.o | 181 | compute_dm.o: sparse_matrices.o units.o |
3745 | 182 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o | 182 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
3746 | 183 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o | 183 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
3747 | 184 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o | 184 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
3748 | @@ -190,8 +190,8 @@ | |||
3749 | 190 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o | 190 | compute_pw_matrix.o: parallel.o precision.o siesta2wannier90.o |
3750 | 191 | compute_pw_matrix.o: sparse_matrices.o | 191 | compute_pw_matrix.o: sparse_matrices.o |
3751 | 192 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o | 192 | compute_rhog.o: alloc.o atomlist.o dhscf.o files.o m_dipol.o m_energies.o |
3754 | 193 | compute_rhog.o: m_gamma.o m_ntm.o m_spin.o m_stress.o siesta_geom.o | 193 | compute_rhog.o: m_ntm.o m_spin.o m_stress.o siesta_geom.o siesta_options.o |
3755 | 194 | compute_rhog.o: siesta_options.o sparse_matrices.o | 194 | compute_rhog.o: sparse_matrices.o |
3756 | 195 | conjgr.o: precision.o | 195 | conjgr.o: precision.o |
3757 | 196 | conjgr_old.o: precision.o | 196 | conjgr_old.o: precision.o |
3758 | 197 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o | 197 | coor.o: alloc.o local_sys.o parallel.o precision.o siesta_geom.o units.o |
3759 | @@ -218,13 +218,15 @@ | |||
3760 | 218 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o | 218 | dhscf.o: meshdscf.o meshsubs.o moremeshsubs.o parallel.o parsing.o precision.o |
3761 | 219 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o | 219 | dhscf.o: rhofft.o rhoofd.o siesta_options.o units.o vmat.o |
3762 | 220 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o | 220 | diag.o: alloc.o diag_option.o local_sys.o parallel.o precision.o |
3764 | 221 | diag2g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 221 | diag2g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3765 | 222 | diag2g.o: precision.o | ||
3766 | 222 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 223 | diag2k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3768 | 223 | diag3g.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 224 | diag3g.o: fermid.o intrinsic_missing.o local_sys.o parallel.o parallelsubs.o |
3769 | 225 | diag3g.o: precision.o | ||
3770 | 224 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o | 226 | diag3k.o: fermid.o local_sys.o parallel.o parallelsubs.o precision.o |
3771 | 225 | diag_option.o: parallel.o precision.o | 227 | diag_option.o: parallel.o precision.o |
3774 | 226 | diagg.o: alloc.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 228 | diagg.o: alloc.o fermid.o intrinsic_missing.o local_sys.o m_spin.o parallel.o |
3775 | 227 | diagg.o: precision.o writewave.o | 229 | diagg.o: parallelsubs.o precision.o writewave.o |
3776 | 228 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o | 230 | diagk.o: compute_norm.o fermid.o local_sys.o m_spin.o parallel.o parallelsubs.o |
3777 | 229 | diagk.o: precision.o writewave.o | 231 | diagk.o: precision.o writewave.o |
3778 | 230 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o | 232 | diagk_file.o: fermid.o iowfs_netcdf.o local_sys.o parallel.o parallelsubs.o |
3779 | @@ -266,11 +268,11 @@ | |||
3780 | 266 | fft1d.o: local_sys.o parallel.o precision.o | 268 | fft1d.o: local_sys.o parallel.o precision.o |
3781 | 267 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o | 269 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o compute_max_diff.o |
3782 | 268 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o | 270 | final_H_f_stress.o: dnaefs.o files.o grdsam.o kinefsm.o ldau.o ldau_specs.o |
3788 | 269 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_gamma.o | 271 | final_H_f_stress.o: local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o |
3789 | 270 | final_H_f_stress.o: m_hsx.o m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o | 272 | final_H_f_stress.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_stress.o |
3790 | 271 | final_H_f_stress.o: m_stress.o m_ts_io.o m_ts_kpoints.o m_ts_options.o | 273 | final_H_f_stress.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o metaforce.o |
3791 | 272 | final_H_f_stress.o: metaforce.o molecularmechanics.o naefs.o nlefsm.o overfsm.o | 274 | final_H_f_stress.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o |
3792 | 273 | final_H_f_stress.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 275 | final_H_f_stress.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3793 | 274 | final_H_f_stress.o: spinorbit.o units.o | 276 | final_H_f_stress.o: spinorbit.o units.o |
3794 | 275 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o | 277 | find_kgrid.o: alloc.o minvec.o parallel.o precision.o units.o |
3795 | 276 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o | 278 | fire_optim.o: alloc.o m_fire.o m_mpi_utils.o parallel.o precision.o |
3796 | @@ -339,8 +341,8 @@ | |||
3797 | 339 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 341 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3798 | 340 | listsc.o: alloc.o | 342 | listsc.o: alloc.o |
3799 | 341 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o | 343 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_grid.o local_sys.o |
3802 | 342 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_gamma.o m_ntm.o m_spin.o | 344 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o |
3803 | 343 | local_DOS.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o | 345 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3804 | 344 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 346 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3805 | 345 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 347 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3806 | 346 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 348 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3807 | @@ -409,10 +411,10 @@ | |||
3808 | 409 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 411 | m_ncdf_io.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3809 | 410 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o | 412 | m_ncdf_io.o: class_Sparsity.o m_io_s.o parallel.o precision.o |
3810 | 411 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o | 413 | m_ncdf_siesta.o: atm_types.o atmparams.o atomlist.o class_Sparsity.o files.o |
3815 | 412 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_gamma.o m_kinetic.o | 414 | m_ncdf_siesta.o: kpoint_grid.o m_energies.o m_forces.o m_kinetic.o m_ncdf_io.o |
3816 | 413 | m_ncdf_siesta.o: m_ncdf_io.o m_ntm.o m_spin.o m_stress.o m_ts_electype.o | 415 | m_ncdf_siesta.o: m_ntm.o m_spin.o m_stress.o m_ts_electype.o m_ts_kpoints.o |
3817 | 414 | m_ncdf_siesta.o: m_ts_kpoints.o m_ts_options.o parallel.o precision.o radial.o | 416 | m_ncdf_siesta.o: m_ts_options.o parallel.o precision.o radial.o siesta_geom.o |
3818 | 415 | m_ncdf_siesta.o: siesta_geom.o siesta_options.o sparse_matrices.o timestamp.o | 417 | m_ncdf_siesta.o: siesta_options.o sparse_matrices.o timestamp.o |
3819 | 416 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o | 418 | m_new_dm.o: alloc.o atomlist.o class_Data2D.o class_Fstack_Data1D.o |
3820 | 417 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o | 419 | m_new_dm.o: class_Fstack_Pair_Geometry_SpData2D.o class_Geometry.o |
3821 | 418 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o | 420 | m_new_dm.o: class_OrbitalDistribution.o class_Pair_Geometry_SpData2D.o |
3822 | @@ -516,7 +518,7 @@ | |||
3823 | 516 | m_ts_electrode.o: parallel.o precision.o units.o | 518 | m_ts_electrode.o: parallel.o precision.o units.o |
3824 | 517 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o | 519 | m_ts_electype.o: class_OrbitalDistribution.o class_SpData1D.o class_SpData2D.o |
3825 | 518 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o | 520 | m_ts_electype.o: class_Sparsity.o create_Sparsity_SC.o geom_helper.o |
3827 | 519 | m_ts_electype.o: intrinsic_missing.o m_geom_box.o m_geom_plane.o | 521 | m_ts_electype.o: intrinsic_missing.o m_char.o m_geom_box.o m_geom_plane.o |
3828 | 520 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o | 522 | m_ts_electype.o: m_handle_sparse.o m_iodm.o m_os.o m_region.o m_ts_chem_pot.o |
3829 | 521 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o | 523 | m_ts_electype.o: m_ts_io.o m_ts_io_ctype.o m_ts_iodm.o parallel.o precision.o |
3830 | 522 | m_ts_electype.o: units.o | 524 | m_ts_electype.o: units.o |
3831 | @@ -709,14 +711,13 @@ | |||
3832 | 709 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o | 711 | post_scf_work.o: atomlist.o class_Fstack_Pair_Geometry_SpData2D.o |
3833 | 710 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o | 712 | post_scf_work.o: class_Geometry.o class_Pair_Geometry_SpData2D.o compute_dm.o |
3834 | 711 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o | 713 | post_scf_work.o: diagon.o final_H_f_stress.o kpoint_grid.o m_dminim.o |
3838 | 712 | post_scf_work.o: m_energies.o m_eo.o m_gamma.o m_spin.o m_steps.o m_zminim.o | 714 | post_scf_work.o: m_energies.o m_eo.o m_spin.o m_steps.o m_zminim.o mneighb.o |
3839 | 713 | post_scf_work.o: mneighb.o parallel.o siesta_geom.o siesta_options.o | 715 | post_scf_work.o: parallel.o siesta_geom.o siesta_options.o sparse_matrices.o |
3837 | 714 | post_scf_work.o: sparse_matrices.o | ||
3840 | 715 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 716 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
3841 | 716 | print_spin.o: siesta_cml.o sparse_matrices.o | 717 | print_spin.o: siesta_cml.o sparse_matrices.o |
3842 | 717 | printmatrix.o: alloc.o | 718 | printmatrix.o: alloc.o |
3843 | 718 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o | 719 | projected_DOS.o: alloc.o atomlist.o kpoint_grid.o kpoint_pdos.o local_sys.o |
3845 | 719 | projected_DOS.o: m_eo.o m_gamma.o m_spin.o parallel.o precision.o siesta_geom.o | 720 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o |
3846 | 720 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 721 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3847 | 721 | propor.o: local_sys.o precision.o | 722 | propor.o: local_sys.o precision.o |
3848 | 722 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 723 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3849 | @@ -766,11 +767,10 @@ | |||
3850 | 766 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | 767 | setup_H0.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o |
3851 | 767 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o | 768 | setup_hamiltonian.o: alloc.o atmfuncs.o atomlist.o class_SpData1D.o |
3852 | 768 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o | 769 | setup_hamiltonian.o: class_SpData2D.o dhscf.o files.o ldau.o ldau_specs.o |
3858 | 769 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_gamma.o m_hsx.o | 770 | setup_hamiltonian.o: local_sys.o m_dipol.o m_energies.o m_hsx.o m_mpi_utils.o |
3859 | 770 | setup_hamiltonian.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_rhog.o | 771 | setup_hamiltonian.o: m_ntm.o m_partial_charges.o m_rhog.o m_spin.o m_steps.o |
3860 | 771 | setup_hamiltonian.o: m_spin.o m_steps.o m_stress.o metaforce.o | 772 | setup_hamiltonian.o: m_stress.o metaforce.o molecularmechanics.o parallel.o |
3861 | 772 | setup_hamiltonian.o: molecularmechanics.o parallel.o siesta_geom.o | 773 | setup_hamiltonian.o: siesta_geom.o siesta_options.o sparse_matrices.o |
3857 | 773 | setup_hamiltonian.o: siesta_options.o sparse_matrices.o | ||
3862 | 774 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o | 774 | setup_ordern_indexes.o: alloc.o domain_decom.o parallel.o spatial.o |
3863 | 775 | shaper.o: atmfuncs.o mneighb.o precision.o | 775 | shaper.o: atmfuncs.o mneighb.o precision.o |
3864 | 776 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o | 776 | show_distribution.o: atomlist.o local_sys.o parallel.o parallelsubs.o |
3865 | @@ -783,10 +783,10 @@ | |||
3866 | 783 | siesta2wannier90.o: siesta_options.o | 783 | siesta2wannier90.o: siesta_options.o |
3867 | 784 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o | 784 | siesta_analysis.o: alloc.o atomlist.o bands.o basis_enthalpy.o dhscf.o files.o |
3868 | 785 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o | 785 | siesta_analysis.o: flook_siesta.o kpoint_grid.o ksv.o ksvinit.o local_DOS.o |
3873 | 786 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_gamma.o | 786 | siesta_analysis.o: m_dipol.o m_energies.o m_eo.o m_forces.o m_iodm_old.o |
3874 | 787 | siesta_analysis.o: m_iodm_old.o m_mpi_utils.o m_ntm.o m_partial_charges.o | 787 | siesta_analysis.o: m_mpi_utils.o m_ntm.o m_partial_charges.o m_pexsi_dos.o |
3875 | 788 | siesta_analysis.o: m_pexsi_dos.o m_pexsi_local_dos.o m_spin.o m_steps.o | 788 | siesta_analysis.o: m_pexsi_local_dos.o m_spin.o m_steps.o parallel.o |
3876 | 789 | siesta_analysis.o: parallel.o projected_DOS.o siesta2wannier90.o siesta_cml.o | 789 | siesta_analysis.o: projected_DOS.o siesta2wannier90.o siesta_cml.o |
3877 | 790 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o | 790 | siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o |
3878 | 791 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o | 791 | siesta_analysis.o: write_subs.o writewave.o zmatrix.o |
3879 | 792 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o | 792 | siesta_cmlsubs.o: files.o m_uuid.o parallel.o siesta_cml.o timestamp.o |
3880 | @@ -817,7 +817,7 @@ | |||
3881 | 817 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 817 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3882 | 818 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o | 818 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_grid.o |
3883 | 819 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 819 | siesta_init.o: kpoint_pdos.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o |
3885 | 820 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_gamma.o m_iostruct.o | 820 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o |
3886 | 821 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 821 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o |
3887 | 822 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 822 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o |
3888 | 823 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 823 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o |
3889 | @@ -849,14 +849,14 @@ | |||
3890 | 849 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o | 849 | state_init.o: class_SpData2D.o class_Sparsity.o create_Sparsity_SC.o |
3891 | 850 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o | 850 | state_init.o: domain_decom.o files.o hsparse.o iodm_netcdf.o iodmhs_netcdf.o |
3892 | 851 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o | 851 | state_init.o: ioxv.o kpoint_grid.o ldau_specs.o local_sys.o m_energies.o m_eo.o |
3901 | 852 | state_init.o: m_gamma.o m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o | 852 | state_init.o: m_mixing.o m_mixing_scf.o m_mpi_utils.o m_new_dm.o m_os.o |
3902 | 853 | state_init.o: m_os.o m_pivot_methods.o m_rmaxh.o m_sparse.o | 853 | state_init.o: m_pivot_methods.o m_rmaxh.o m_sparse.o m_sparsity_handling.o |
3903 | 854 | state_init.o: m_sparsity_handling.o m_spin.o m_steps.o m_supercell.o | 854 | state_init.o: m_spin.o m_steps.o m_supercell.o m_test_io.o m_ts_charge.o |
3904 | 855 | state_init.o: m_test_io.o m_ts_charge.o m_ts_electype.o m_ts_global_vars.o | 855 | state_init.o: m_ts_electype.o m_ts_global_vars.o m_ts_io.o m_ts_kpoints.o |
3905 | 856 | state_init.o: m_ts_io.o m_ts_kpoints.o m_ts_options.o m_ts_sparse.o | 856 | state_init.o: m_ts_options.o m_ts_sparse.o m_ts_tri_init.o normalize_dm.o |
3906 | 857 | state_init.o: m_ts_tri_init.o normalize_dm.o overlap.o parallel.o | 857 | state_init.o: overlap.o parallel.o proximity_check.o siesta_cml.o |
3907 | 858 | state_init.o: proximity_check.o siesta_cml.o siesta_dicts.o siesta_geom.o | 858 | state_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o |
3908 | 859 | state_init.o: siesta_options.o sparse_matrices.o units.o write_subs.o zmatrix.o | 859 | state_init.o: units.o write_subs.o zmatrix.o |
3909 | 860 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o | 860 | struct_init.o: alloc.o atmfuncs.o atomlist.o files.o ioxv.o m_exp_coord.o |
3910 | 861 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o | 861 | struct_init.o: m_iostruct.o m_mpi_utils.o m_steps.o parallel.o periodic_table.o |
3911 | 862 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o | 862 | struct_init.o: siesta_cml.o siesta_geom.o siesta_master.o siesta_options.o |
3912 | 863 | 863 | ||
3913 | === modified file 'version.info' | |||
3914 | --- version.info 2018-06-19 11:00:00 +0000 | |||
3915 | +++ version.info 2018-06-26 07:59:48 +0000 | |||
3916 | @@ -1,1 +1,1 @@ | |||
3918 | 1 | siesta-4.1--933 | 1 | siesta-4.1--933--gamma-932 |