lp:~jose-soler/siesta/newdynamics-format0.92
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- bzr branch lp:~jose-soler/siesta/newdynamics-format0.92
Branch merges
Related bugs
Related blueprints
Branch information
Recent revisions
- 468. By Jose M Soler
-
Merged with trunk-508
removed:
Src/m_diagon.F
added:
Docs/CHANGES. so-ramon
Src/diag3g.F
Src/diag3k.F
Src/m_diagon_ opt.F90
Src/moments.F
Src/pdos2g.F
Src/pdos2k.F
Src/pdos3g.F
Src/pdos3k.F
Src/spinorbit.f
Tests/Pseudos/ Fe_SOC. psf
Tests/Pseudos/ Pt_SOC. psf
Tests/Reference/ Pt2xx.out
Tests/Reference/ Pt2xz.out
Tests/Reference/ Pt2zy.out
Tests/Reference/ Pt2zz.out
Tests/SOC_FePt_ xx/
Tests/SOC_FePt_ xx/FePtxx. fdf
Tests/SOC_FePt_ xx/FePtxx. pseudos
Tests/SOC_FePt_ xx/README
Tests/SOC_FePt_ xx/makefile
Tests/SOC_FePt_ xz/
Tests/SOC_FePt_ xz/FePtxz. fdf
Tests/SOC_FePt_ xz/FePtxz. pseudos
Tests/SOC_FePt_ xz/README
Tests/SOC_FePt_ xz/makefile
Tests/SOC_FePt_ zy/
Tests/SOC_FePt_ zy/FePtzy. fdf
Tests/SOC_FePt_ zy/FePtzy. pseudos
Tests/SOC_FePt_ zy/README
Tests/SOC_FePt_ zy/makefile
Tests/SOC_FePt_ zz/
Tests/SOC_FePt_ zz/FePtzz. fdf
Tests/SOC_FePt_ zz/FePtzz. pseudos
Tests/SOC_FePt_ zz/README
Tests/SOC_FePt_ zz/makefile
Tests/SOC_Pt2_xx/
Tests/SOC_Pt2_ xx/Pt2xx. fdf
Tests/SOC_Pt2_ xx/Pt2xx. pseudos
Tests/SOC_Pt2_ xx/README
Tests/SOC_Pt2_ xx/makefile
Tests/SOC_Pt2_xz/
Tests/SOC_Pt2_ xz/Pt2xz. fdf
Tests/SOC_Pt2_ xz/Pt2xz. pseudos
Tests/SOC_Pt2_ xz/README
Tests/SOC_Pt2_ xz/makefile
Tests/SOC_Pt2_zy/
Tests/SOC_Pt2_ zy/Pt2zy. fdf
Tests/SOC_Pt2_ zy/Pt2zy. pseudos
Tests/SOC_Pt2_ zy/README
Tests/SOC_Pt2_ zy/makefile
Tests/SOC_Pt2_zz/
Tests/SOC_Pt2_ zz/Pt2zz. fdf
Tests/SOC_Pt2_ zz/Pt2zz. pseudos
Tests/SOC_Pt2_ zz/README
Tests/SOC_Pt2_ zz/makefile
Tests/fe_clust_ noncollinear- gga/
Tests/fe_clust_ noncollinear- gga/fe_ clust_noncollin ear-gga. fdf
Tests/fe_clust_ noncollinear- gga/fe_ clust_noncollin ear-gga. pseudos
Tests/fe_clust_ noncollinear- gga/makefile
Tests/ge_fatbands_ so/
Tests/ge_fatbands_ so/ge_fatbands_ so.fdf
Tests/ge_fatbands_ so/ge_fatbands_ so.pseudos
Tests/ge_fatbands_ so/makefile
modified:
Docs/CHANGES
Docs/siesta.tex
Src/Makefile
Src/SiestaXC/ggaxc.f
Src/bands.F
Src/born_charge.F
Src/cdiag.F
Src/compute_dm.F
Src/compute_energies. F90
Src/compute_norm.F
Src/compute_rhog.F
Src/detover.F
Src/dfscf.f
Src/dhscf.F
Src/diag2g.F
Src/diag2k.F
Src/diagg.F
Src/diagk.F
Src/diagk_file.F
Src/diagkp.F
Src/diagon.F
Src/diagpol.f
Src/diagsprl.F
Src/final_H_f_stress. F
Src/grdsam.F
Src/initatom.f
Src/iodm_netcdf. F90
Src/ioeig.f
Src/kpoint_grid.F90
Src/kpoint_pdos.F90
Src/local_DOS.F
Src/m_broyden_ mixing. f
Src/m_energies. F90
Src/m_fire_mixing. f
Src/m_pulay.F90
Src/m_spin.F90
Src/m_ts_electrode. F90
Src/mixer.F
Src/mulliken.F
Src/new_dm.F
Src/pdos.F
Src/pdosk.F
Src/pdoskp.F
Src/periodic_table.f
Src/post_scf_work. F
Src/projected_DOS.F
Src/rdiag.F
Src/read_options. F90
Src/reoptical.F
Src/rhoofd.F
Src/save_density_ matrix. F
Src/scfconvergence_test. F
Src/setup_H0.F
Src/setup_hamiltonian. F
Src/siesta_analysis. F
Src/siesta_init.F
Src/sparse_matrices. F
Src/state_analysis. F
Src/state_init.F
Src/vmat.F
Src/write_subs.F
Src/writewave.F
Src/xc.f
Tests/Makefile
Tests/Reference/ OMM_h2o. out
Tests/Reference/ OMM_si. out
Tests/Reference/ ag.out
Tests/Reference/ ar2_vdw. out
Tests/Reference/ batio3. out
Tests/Reference/ benzene. out
Tests/Reference/ bessel. out
Tests/Reference/ born.out
Tests/Reference/ born_spin. out
Tests/Reference/ ch4.out
Tests/Reference/ constant_ volume. out
Tests/Reference/ fe.out
Tests/Reference/ fe_broyden. out
Tests/Reference/ fe_clust_ noncollinear. out
Tests/Reference/ fire_benzene. out
Tests/Reference/ floating. out
Tests/Reference/ force_2. out
Tests/Reference/ graphite_ c6.out
Tests/Reference/ graphite_ vdw_df. out
Tests/Reference/ h2o.out
Tests/Reference/ h2oZ.out
Tests/Reference/ h2o_basis. out
Tests/Reference/ h2o_dos. out
Tests/Reference/ h2o_findp_ bug.out
Tests/Reference/ h2o_op_ broyden. out
Tests/Reference/ h2o_radialgrid. out
Tests/Reference/ h2o_reparam. out
Tests/Reference/ h_chain. out
Tests/Reference/ md_anneal. out
Tests/Reference/ md_nose. out
Tests/Reference/ md_npr. out
Tests/Reference/ md_pr.out
Tests/Reference/ md_verlet. out
Tests/Reference/ mgco3.out
Tests/Reference/ n_chain. out
Tests/Reference/ oxyn.out
Tests/Reference/ pb_filter_ cutoff. out
Tests/Reference/ pb_filter_ tol.out
Tests/Reference/ si-optical. out
Tests/Reference/ si2x1h- dipole. out
Tests/Reference/ si2x1h. out
Tests/Reference/ si64.out
Tests/Reference/ si64_coop. out
Tests/Reference/ si_bandpoints. out
Tests/Reference/ si_coop. out
Tests/Reference/ si_pdos_ kgrid.out
Tests/Reference/ sic-slab. out
Tests/Reference/ sih.out
Tests/Reference/ sih_fire. out
Tests/Reference/ sih_op_ broyden. out
Tests/Reference/ var_cell. out
Tests/Reference/ zmatrix. out
Tests/graphite_ vdw_df/ graphite_ vdw_df. fdf
Tests/test.mk
Util/COOP/Makefile
Util/Gen-basis/ Makefile
Util/HSX/hsx_ m.f90
Util/Helpers/ Makefile
Util/Optimizer/ Makefile
Util/TBTrans_ rep/Makefile - 467. By Jose M Soler
-
Corrected calls to linpack routines in physical_m
modified:
Src/Tests/Makefile
Src/physical_m.f90 - 466. By Jose M Soler
-
Merged with trunk 503
removed:
Pseudo/atom/
Pseudo/atom/000_ README. first
Pseudo/atom/BHS/
Pseudo/atom/BHS/ BHSINP
Pseudo/atom/BHS/ README
Pseudo/atom/BHS/ bhspot. f
Pseudo/atom/BHS/ makefile
Pseudo/atom/BHS/ na.bhsinp
Pseudo/atom/BHS/ ni.bhsinp
Pseudo/atom/BHS/ o.bhsinp
Pseudo/atom/BHS/ pb.bhsinp
Pseudo/atom/BHS/ plot.h
Pseudo/atom/BHS/ potran. f
Pseudo/atom/BHS/ set2.h
Pseudo/atom/BHS/ shirley_ bhsfit. for
Pseudo/atom/BHS/ symbols. f
Pseudo/atom/BHS/ symbols. h
Pseudo/atom/COPYRIGHT
Pseudo/atom/ChangeLog
Pseudo/atom/Contrib/
Pseudo/atom/Contrib/ atom_table. txt
Pseudo/atom/Contrib/ parcor. for
Pseudo/atom/Contrib/ pseu.for
Pseudo/atom/Contrib/ pseudv. for
Pseudo/atom/Docs/
Pseudo/atom/Docs/ README
Pseudo/atom/Docs/ atom.tex
Pseudo/atom/Docs/ jlm-nt. notes
Pseudo/atom/Makefile
Pseudo/atom/README
Pseudo/atom/Samples/
Pseudo/atom/Samples/ README
Pseudo/atom/Samples/ atom.sm
Pseudo/atom/Samples/ logder. sm
Pseudo/atom/Samples/ plotps. sh
Pseudo/atom/Samples/ plotps. sm
Pseudo/atom/Samples/ plotx11. sh
Pseudo/atom/Samples/ viewps. sh
Pseudo/atom/SiestaXC/
Pseudo/atom/SiestaXC/ .dummy_ directory
Pseudo/atom/TODOXML
Pseudo/atom/Tutorial/
Pseudo/atom/Tutorial/ 000_README_ FIRST
Pseudo/atom/Tutorial/ All_electron/
Pseudo/atom/Tutorial/ All_electron/ Example. guide
Pseudo/atom/Tutorial/ All_electron/ ba.gs.inp
Pseudo/atom/Tutorial/ All_electron/ f_hund. ae.inp
Pseudo/atom/Tutorial/ All_electron/ fe_spin. ae.inp
Pseudo/atom/Tutorial/ All_electron/ n_hund. ae.inp
Pseudo/atom/Tutorial/ All_electron/ pb_relat. ae.inp
Pseudo/atom/Tutorial/ All_electron/ si+3.ae. inp
Pseudo/atom/Tutorial/ All_electron/ si.ae.inp
Pseudo/atom/Tutorial/ All_electron/ si.series. ae.inp
Pseudo/atom/Tutorial/ COPYRIGHT
Pseudo/atom/Tutorial/ PS_Generation/
Pseudo/atom/Tutorial/ PS_Generation/ Additional. Notes
Pseudo/atom/Tutorial/ PS_Generation/ Ar/
Pseudo/atom/Tutorial/ PS_Generation/ Ar/Ar.test. inp
Pseudo/atom/Tutorial/ PS_Generation/ Ar/Ar.vdw. inp
Pseudo/atom/Tutorial/ PS_Generation/ Ba/
Pseudo/atom/Tutorial/ PS_Generation/ Ba/Ba.semicore. inp
Pseudo/atom/Tutorial/ PS_Generation/ Ba/Ba.test- gs-last. inp
Pseudo/atom/Tutorial/ PS_Generation/ Ba/Ba.test. inp
Pseudo/atom/Tutorial/ PS_Generation/ C/
Pseudo/atom/Tutorial/ PS_Generation/ C/C.hsc. inp
Pseudo/atom/Tutorial/ PS_Generation/ C/C.tm2. inp
Pseudo/atom/Tutorial/ PS_Generation/ Cu/
Pseudo/atom/Tutorial/ PS_Generation/ Cu/Cu.3dtm2. inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.3d74s1. inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.gga- cc.inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.large- rp.inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.sc. inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.sc. opt.inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.test. inp
Pseudo/atom/Tutorial/ PS_Generation/ Fe/Fe.test. sc.inp
Pseudo/atom/Tutorial/ PS_Generation/ Guide.txt
Pseudo/atom/Tutorial/ PS_Generation/ Na/
Pseudo/atom/Tutorial/ PS_Generation/ Na/Na.cc. inp
Pseudo/atom/Tutorial/ PS_Generation/ Na/Na.inp
Pseudo/atom/Tutorial/ PS_Generation/ Na/Na.test. inp
Pseudo/atom/Tutorial/ PS_Generation/ O/
Pseudo/atom/Tutorial/ PS_Generation/ O/O.test. inp
Pseudo/atom/Tutorial/ PS_Generation/ O/O.tm2. inp
Pseudo/atom/Tutorial/ PS_Generation/ ON/
Pseudo/atom/Tutorial/ PS_Generation/ ON/ON.tm2. inp
Pseudo/atom/Tutorial/ PS_Generation/ ON/README
Pseudo/atom/Tutorial/ PS_Generation/ Si/
Pseudo/atom/Tutorial/ PS_Generation/ Si/Si.test. inp
Pseudo/atom/Tutorial/ PS_Generation/ Si/Si.tm2. inp
Pseudo/atom/Tutorial/ Utils/
Pseudo/atom/Tutorial/ Utils/ae. gplot
Pseudo/atom/Tutorial/ Utils/ae. gps
Pseudo/atom/Tutorial/ Utils/ae. sh
Pseudo/atom/Tutorial/ Utils/charge. gplot
Pseudo/atom/Tutorial/ Utils/charge. gps
Pseudo/atom/Tutorial/ Utils/coreq. gplot
Pseudo/atom/Tutorial/ Utils/coreq. gps
Pseudo/atom/Tutorial/ Utils/pg. sh
Pseudo/atom/Tutorial/ Utils/pots. gplot
Pseudo/atom/Tutorial/ Utils/pots. gps
Pseudo/atom/Tutorial/ Utils/pseudo. gplot
Pseudo/atom/Tutorial/ Utils/pseudo. gps
Pseudo/atom/Tutorial/ Utils/pt. gplot
Pseudo/atom/Tutorial/ Utils/pt. gps
Pseudo/atom/Tutorial/ Utils/pt. sh
Pseudo/atom/Tutorial/ Utils/scrpots. gplot
Pseudo/atom/Tutorial/ Utils/scrpots. gps
Pseudo/atom/Tutorial/ Utils/subps. gplot
Pseudo/atom/Tutorial/ Utils/subps. gps
Pseudo/atom/Tutorial/ Utils/vcharge. gplot
Pseudo/atom/Tutorial/ Utils/vcharge. gps
Pseudo/atom/Tutorial/ Utils/vspin. gplot
Pseudo/atom/Tutorial/ Utils/vspin. gps
Pseudo/atom/Util/
Pseudo/atom/Util/ Ps2Inp/
Pseudo/atom/Util/ Ps2Inp/ die.F
Pseudo/atom/Util/ Ps2Inp/ flib_spline. f90
Pseudo/atom/Util/ Ps2Inp/ make_ps_ input.f90
Pseudo/atom/Util/ Ps2Inp/ pseudopotential .f
Pseudo/atom/Util/ cdf2vps. f
Pseudo/atom/Util/ convert. sh
Pseudo/atom/Util/ makefile
Pseudo/atom/Util/ vps2cdf. f
Pseudo/atom/Util/ vpsa2bin. f
Pseudo/atom/Util/ vpsb2asc. f
Pseudo/atom/am05. f
Pseudo/atom/atm.f
Pseudo/atom/aux_ general. f
Pseudo/atom/auxcra. f
Pseudo/atom/auxf95. f
Pseudo/atom/auxibm. f
Pseudo/atom/auxosf. f
Pseudo/atom/auxsun. f
Pseudo/atom/auxvax. f
Pseudo/atom/change_ valence. f
Pseudo/atom/charge. h
Pseudo/atom/chg_ mism.f
Pseudo/atom/coeffs. h
Pseudo/atom/compat. h
Pseudo/atom/compat_ params. f
Pseudo/atom/coreq. f
Pseudo/atom/denplot. f
Pseudo/atom/difnrl. f
Pseudo/atom/difrel. f
Pseudo/atom/divdif. f
Pseudo/atom/dmixp. f
Pseudo/atom/dsolv1. f
Pseudo/atom/dsolv2. f
Pseudo/atom/dummy_ pseudoXML. f
Pseudo/atom/elecpot. h
Pseudo/atom/energy. h
Pseudo/atom/etotal. f
Pseudo/atom/exchng. f
Pseudo/atom/excorr. f
Pseudo/atom/ext.f
Pseudo/atom/force_ underflow. f
Pseudo/atom/gauleg. f
Pseudo/atom/genrhs. f
Pseudo/atom/get_ unit.f
Pseudo/atom/header. f
Pseudo/atom/hsc.f
Pseudo/atom/input. f
Pseudo/atom/input. h
Pseudo/atom/ion.h
Pseudo/atom/ker.f
Pseudo/atom/linear. h
Pseudo/atom/logder. f
Pseudo/atom/nonlinear. h
Pseudo/atom/nucl_ z.f
Pseudo/atom/nv0pp. f
Pseudo/atom/ode.f
Pseudo/atom/ode_ blk.h
Pseudo/atom/ode_ path.h
Pseudo/atom/orban. f
Pseudo/atom/orbital. h
Pseudo/atom/param. h
Pseudo/atom/pbexc. f
Pseudo/atom/pcc_ exp.f
Pseudo/atom/plot. h
Pseudo/atom/potran. f
Pseudo/atom/potrv. f
Pseudo/atom/potrvs. f
Pseudo/atom/potrw. f
Pseudo/atom/prdiff. f
Pseudo/atom/prversion. f
Pseudo/atom/pseudo. f
Pseudo/atom/pseudoXML. f
Pseudo/atom/pseudowave .h
Pseudo/atom/pswf_ store.f
Pseudo/atom/pw92c. f
Pseudo/atom/pxf. F90
Pseudo/atom/radial. h
Pseudo/atom/recipes. f
Pseudo/atom/root. f
Pseudo/atom/scilib. f
Pseudo/atom/set2. h
Pseudo/atom/splift. f
Pseudo/atom/spliq. f
Pseudo/atom/string. f
Pseudo/atom/symbols. f
Pseudo/atom/tm2.f
Pseudo/atom/tm2_ blk.h
Pseudo/atom/v0pp. f
Pseudo/atom/velect. f
Pseudo/atom/version. h
Pseudo/atom/vionic. f
Pseudo/atom/wf.f
Pseudo/atom/wrapup. f
Pseudo/atom/wtrans. f
SIESTA_LICENCE
Src/SIESTA_LICENSE
Src/Sys/finisterrae. make.moved
Src/matel.f
Src/phonon.F
Src/ran3.f
Src/xmlparser/compare_ m.f90
Src/xmlparser/corresponding_ node.f90
Src/xmlparser/f2kcli. F90
Src/xmlparser/f2kcli_ manual. txt
Src/xmlparser/flib_dom. f90
Src/xmlparser/list_nodes. f90
Src/xmlparser/m_compare_ tol.f90
Src/xmlparser/m_dom_ attribute. f90
Src/xmlparser/m_dom_ debug.f90
Src/xmlparser/m_dom_ document. f90
Src/xmlparser/m_dom_ element. f90
Src/xmlparser/m_dom_ error.f90
Src/xmlparser/m_dom_ namednodemap. f90
Src/xmlparser/m_dom_ node.f90
Src/xmlparser/m_dom_ nodelist. f90
Src/xmlparser/m_dom_ parse.f90
Src/xmlparser/m_dom_ types.f90
Src/xmlparser/m_dom_ utils.f90
Src/xmlparser/m_getopts. f90
Src/xmlparser/m_strings. f90
Src/xmlparser/string_ utilities. f90
Src/xmlparser/test.f90
Src/xmlparser/xml-pseudopote ntial.f
Tests/Reference- xml/
Tests/Reference- xml/OMM_ h2o.xml
Tests/Reference- xml/OMM_ si.xml
Tests/Reference- xml/ag. xml
Tests/Reference- xml/ar2_ vdw.xml
Tests/Reference- xml/batio3. xml
Tests/Reference- xml/benzene. xml
Tests/Reference- xml/bessel. xml
Tests/Reference- xml/born. xml
Tests/Reference- xml/born_ spin.xml
Tests/Reference- xml/ch4. xml
Tests/Reference- xml/constant_ volume. xml
Tests/Reference- xml/fe. xml
Tests/Reference- xml/fe_ broyden. xml
Tests/Reference- xml/fe_ clust_noncollin ear.xml
Tests/Reference- xml/fire_ benzene. xml
Tests/Reference- xml/floating. xml
Tests/Reference- xml/force_ 2.xml
Tests/Reference- xml/graphite_ c6.xml
Tests/Reference- xml/graphite_ vdw_df. xml
Tests/Reference- xml/h2o. xml
Tests/Reference- xml/h2oZ. xml
Tests/Reference- xml/h2o_ basis.xml
Tests/Reference- xml/h2o_ dos.xml
Tests/Reference- xml/h2o_ findp_bug. xml
Tests/Reference- xml/h2o_ op_broyden. xml
Tests/Reference- xml/h2o_ orderN. xml
Tests/Reference- xml/h2o_ radialgrid. xml
Tests/Reference- xml/h2o_ reparam. xml
Tests/Reference- xml/h_chain. xml
Tests/Reference- xml/md_ anneal. xml
Tests/Reference- xml/md_ nose.xml
Tests/Reference- xml/md_ npr.xml
Tests/Reference- xml/md_ pr.xml
Tests/Reference- xml/md_ verlet. xml
Tests/Reference- xml/mgco3. xml
Tests/Reference- xml/n_chain. xml
Tests/Reference- xml/oxyn. xml
Tests/Reference- xml/pb_ filter_ cutoff. xml
Tests/Reference- xml/pb_ filter_ tol.xml
Tests/Reference- xml/si- optical. xml
Tests/Reference- xml/si2x1h- dipole. xml
Tests/Reference- xml/si2x1h. xml
Tests/Reference- xml/si64. xml
Tests/Reference- xml/si64_ coop.xml
Tests/Reference- xml/si_ bandpoints. xml
Tests/Reference- xml/si_ coop.xml
Tests/Reference- xml/si_ fatbands. xml
Tests/Reference- xml/si_ pdos_kgrid. xml
Tests/Reference- xml/sic- slab.xml
Tests/Reference- xml/sih. xml
Tests/Reference- xml/sih_ fire.xml
Tests/Reference- xml/sih_ op_broyden. xml
Tests/Reference- xml/var_ cell.xml
Tests/Reference- xml/zmatrix. xml
Tests/Reference/ partial. out
Util/Grid/libfft. f
Util/Macroave/ Src/recipes. f
Util/STM/ol- stm/Src/ splint. f
Util/VCA/fdf/
Util/Vibra/Src/ fdf/
Util/test-xml/
Util/test-xml/ README
Util/test-xml/ compare_ m.f90
Util/test-xml/ corresponding_ node.f90
Util/test-xml/ flib_dom. f90
Util/test-xml/ fox-makefile
Util/test-xml/ m_compare_ tol.f90
Util/test-xml/ m_dom_attribute .f90
Util/test-xml/ m_dom_debug. f90
Util/test-xml/ m_dom_document. f90
Util/test-xml/ m_dom_element. f90
Util/test-xml/ m_dom_error. f90
Util/test-xml/ m_dom_namednode map.f90
Util/test-xml/ m_dom_node. f90
Util/test-xml/ m_dom_nodelist. f90
Util/test-xml/ m_dom_parse. f90
Util/test-xml/ m_dom_types. f90
Util/test-xml/ m_dom_utils. FoX.f90
Util/test-xml/ m_dom_utils. f90
Util/test-xml/ m_strings. f90
Util/test-xml/ makefile
Util/test-xml/ string_ utilities. f90
Util/test-xml/ test.f90
added:
AUTHORS
COPYING
Docs/Contributors. txt
Docs/branch- changes/
Docs/branch- changes/ 4.0.CHANGES
Docs/branch- changes/ radfunc. CHANGES
Docs/branch- changes/ rc-4.0. CHANGES
Docs/branch- changes/ wannier- merge.CHANGES
Docs/branch- changes/ wannier. CHANGES
Docs/older-release- notes/
Docs/older-release- notes/release. notes_3. 0
Docs/older-release- notes/release. notes_3. 1
Docs/older-release- notes/release. notes_3. 2
Docs/older-release- notes/release_ notes.4. 0-beta
NOTICE.txt
Pseudo/README. ATOM
Src/Libs/LICENSE
Src/Libs/svd_omm_ lapack. f
Src/MPI/LICENSE
Src/amn.F90
Src/broadcast_projections. F
Src/compute_pw_matrix. F90
Src/delk.F
Src/diagonalizeHk.F90
Src/errorf.f
Src/fdf/LICENSE
Src/fsiesta_sockets. F90
Src/fsockets.f90
Src/get_kpoints_ scale.f90
Src/iosockets.F90
Src/ldau.F
Src/ldau_specs.f
Src/m_cite.F90
Src/m_digest_ nnkp.F90
Src/m_fft_gpfa.F
Src/m_noccbands.f
Src/m_orderbands. F
Src/m_overkkneig. F90
Src/m_planewavematrix .F90
Src/m_planewavematrix var.F90
Src/m_target_ stress. F
Src/m_trialorbitalcla ss.f90
Src/m_writedelk.F
Src/matel_registry. F90
Src/mmn.F90
Src/new_matel.f
Src/randomg.f90
Src/read_options. F90
Src/register_rfs.F90
Src/reordpsi.F
Src/siesta2wannier90. F90
Src/sockets.c
Src/write_inp_wannier. F90
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100/ au_100. AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100/ au_100. TEIG
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ 0.25V/au_ 100.AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ 0.25V/au_ 100.TEIG
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition/ au_100. AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition/ au_100. TEIG
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition_ 0.25V/au_ 100.AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition_ 0.25V/au_ 100.TEIG
Tests/TranSiesta- TBTrans/ copy_to_ reference. sh
Tests/TranSiesta- TBTrans/ run_tests. sh
Tests/anneal- cont/
Tests/anneal- cont/README
Tests/anneal- cont/makefile
Tests/anneal- cont/script. sh
Tests/ipi-test/
Tests/ipi-test/ README
Tests/ipi-test/ h2o-init. pdb
Tests/ipi-test/ h2o-ipi. fdf
Tests/ipi-test/ h2o-ipi. xml
Tests/si2x1h- quench/
Tests/si2x1h- quench/ makefile
Tests/si2x1h- quench/ si2x1h- quench. fdf
Tests/si2x1h- quench/ si2x1h- quench. pseudos
Tests/wannier/
Tests/wannier/ makefile
Tests/wannier/ wannier. fdf
Tests/wannier/ wannier. nnkp
Tests/wannier/ wannier. pseudos
Util/Gen-basis/ local_die. F
Util/Grid/cdf_ laplacian. F90
Util/Grid/fft3d.f
Util/Grid/g2c_ ng.f
Util/Grid/local_ die.f90
Util/Grid/m_ gridfunc. F90
Util/Grid/m_ struct. f90
Util/Macroave/ Src/local_ die.f
Util/STM/ol- stm/Src/ handlers. f
Util/SiestaSubroutin e/SimpleTest/ README
Util/SiestaSubroutin e/SimpleTest/ socket. fdf
Util/SiestaSubroutin e/SimpleTest/ sockets. sh
Util/Sockets/
Util/Sockets/ Makefile
Util/Sockets/ README
Util/Sockets/ f2fmaster. f90
Util/Sockets/ f2fslave. f90
renamed:
Docs/BSC.CHANGES => Docs/branch-changes/ BSC.CHANGES
Docs/CHANGES. charconf => Docs/branch- changes/ CHANGES. charconf
Docs/CHANGES. minim => Docs/branch- changes/ CHANGES. minim
Docs/Grid.CHANGES => Docs/branch-changes/ Grid.CHANGES
Docs/KNOWN.ISSUES. BSC-patch => Docs/branch- changes/ KNOWN.ISSUES. BSC-patch
Docs/Mixing. CHANGES => Docs/branch- changes/ Mixing. CHANGES
Docs/TS-npa. CHANGES => Docs/branch- changes/ TS-npa. CHANGES
Docs/TranSiestaUpdat e.pdf => Docs/older- release- notes/TranSiest aUpdate. pdf
Docs/atom-filt+ qconf.CHANGES => Docs/branch- changes/ atom-filt+ qconf.CHANGES
Docs/fdf.CHANGES => Docs/branch-changes/ fdf.CHANGES
Docs/gga.CHANGES => Docs/branch-changes/ gga.CHANGES
Docs/mixrho. CHANGES => Docs/branch- changes/ mixrho. CHANGES
Docs/release. notes_0. 11 => Docs/older- release- notes/release. notes_0. 11
Docs/release. notes_0. 9 => Docs/older- release- notes/release. notes_0. 9
Docs/release. notes_1. 1 => Docs/older- release- notes/release. notes_1. 1
Docs/release. notes_1. 3 => Docs/older- release- notes/release. notes_1. 3
Docs/release. notes_2. 0 => Docs/older- release- notes/release. notes_2. 0
Docs/timing. CHANGES => Docs/branch- changes/ timing. CHANGES
Src/flib_spline. f90 => Src/interpolati on.f90
Src/m_recipes.f => Src/m_recipes.f.THIS
Util/COPYRIGHT => Util/COPYING
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ pipes_parallel. f90 => Util/SiestaSubr outine/ SimpleTest/ Src/simple_ parallel. f90
Util/Vibra/Src/ vibrator. f => Util/Vibra/ Src/vibra. f
modified:
Docs/CHANGES
Docs/siesta.tex
Examples/README
Examples/Vps/README
README
Src/Confs/arina-mpi. conf
Src/Confs/arina-serial. conf
Src/Confs/g95-cdf. conf
Src/Confs/intel9mkl8- safe.conf
Src/Confs/macosx- nag-cdf. conf
Src/Confs/matterhorn- gm.conf
Src/Confs/matterhorn- serial. conf
Src/Confs/pegasus- mpi.conf
Src/Fstack.T90
Src/Include/constr. f
Src/Libs/README
Src/Libs/blas.f
Src/Libs/makefile
Src/MPI/Makefile
Src/MPI/kind_explorer. f90
Src/MPI/mpi.F
Src/MPI/mpi_siesta. f90
Src/MPI/mpif2sane. f90
Src/MPI/timer_mpi. F90
Src/Makefile
Src/SiestaXC/atomxc. F90
Src/SiestaXC/lib-arch. make
Src/SiestaXC/lib-makefile
Src/SiestaXC/makefile
Src/SiestaXC/mesh1d. f90
Src/SiestaXC/mesh3d. F90
Src/SiestaXC/mpi-makefile
Src/SiestaXC/siestaXC. files
Src/SiestaXC/siestaxc. F90
Src/SiestaXC/vdwxc.F90
Src/SiestaXC/vv_vdwxc. F90
Src/Sys/DOCUMENTED- TEMPLATE. make
Src/Sys/arch.make. curie
Src/Sys/arch.make. fermi
Src/Sys/arch.make. hermit
Src/Sys/arch.make. juqueen
Src/Sys/arch.make. marenostrum
Src/Sys/arch.make. supermuc
Src/Sys/arina-mlib. make
Src/Sys/atto-pgf95- openmpi. make
Src/Sys/compaq- mpi.make
Src/Sys/cscs-cray- mpi.make
Src/Sys/cscs-cray. make
Src/Sys/cscs-ibm- blanc.make
Src/Sys/darwin. make
Src/Sys/finisterrae. make
Src/Sys/g95-macosx- netcdf. make
Src/Sys/g95-nolibs. make
Src/Sys/gfortran- macosx- netcdf. make
Src/Sys/gfortran- netcdf. make
Src/Sys/gfortran. make
Src/Sys/hpcx.make
Src/Sys/ibm-regatta- p4.make
Src/Sys/ibmp3-mpi. make
Src/Sys/ibmp3.make
Src/Sys/icmab-snake- mpi.make
Src/Sys/ifort-netcdf. make
Src/Sys/intel-checks. make
Src/Sys/intel-mkl. make
Src/Sys/intel-nolibs. make
Src/Sys/intel10- openmpi. make
Src/Sys/intel11- openmpi. make
Src/Sys/intel9- mkl8.make
Src/Sys/itanium2- mpi.make
Src/Sys/itanium2. make
Src/Sys/macosx- gfortran64- atlas.make
Src/Sys/macosx- nag-mpi. make
Src/Sys/macosx- nag.make
Src/Sys/macosx- openmpi. make
Src/Sys/macosx- xlf.make
Src/Sys/nano-intel- mpi-cdf. make
Src/Sys/nano-intel- mpi.make
Src/Sys/nano-intel- serial. make
Src/Sys/nano-intel10- mvapich. make
Src/Sys/nano-pgf95- serial. make
Src/Sys/nolibs. make
Src/Sys/pathscale- mpi.make
Src/Sys/pathscale. make
Src/Sys/pgf95-macosx32. make
Src/Sys/pgf95-matterhor n-gm.make
Src/Sys/pgf95-matterhor n-mpich. make
Src/Sys/pgf95-matterhor n-serial. make
Src/Sys/pgf95-pgimpi. make
Src/alloc.F90
Src/arch.make.in
Src/arw.f
Src/atm_transfer. f
Src/atm_types.f
Src/atmfuncs.f
Src/atmparams.f
Src/atom.F
Src/atom_options. F90
Src/atomlist.f
Src/atomlwf.F
Src/automatic_cell.f
Src/bands.F
Src/basis_enthalpy. f90
Src/basis_io.F
Src/basis_specs.f
Src/basis_types.f
Src/bessph.f
Src/bonds.f
Src/born_charge.F
Src/broadcast_basis. F
Src/broyden_optim.F
Src/bsc_cellxc.F
Src/bsc_xcmod.F
Src/bsd.f
Src/cart2frac.f
Src/cdiag.F
Src/cell_broyden_ optim.F
Src/cell_fire_optim. F
Src/cellsubs.f
Src/cellxc_mod.F
Src/cgvc.F
Src/cgvc_zmatrix. F
Src/cgwf.F
Src/chemical.f
Src/chempot.F
Src/chkdim.f
Src/chkgmx.f
Src/class_Fstack_ Pair_Vectors. F90
Src/class_Pair_Vectors. F90
Src/class_Vector. F90
Src/coceri.f
Src/compute_dm.F
Src/compute_energies. F90
Src/compute_max_diff. F
Src/compute_norm.F
Src/compute_rhog.F
Src/conjgr.f
Src/conjgr_old.f
Src/constr.f
Src/coor.F
Src/coxmol.f
Src/cpu_time.f90
Src/cross.f
Src/debugmpi.F
Src/denmat.F
Src/denmatlomem.F
Src/densematrix.f
Src/detover.F
Src/dfscf.f
Src/dhscf.F
Src/diag2g.F
Src/diag2k.F
Src/diagg.F
Src/diagk.F
Src/diagk_file.F
Src/diagkp.F
Src/diagon.F
Src/diagpol.f
Src/diagsprl.F
Src/die.F
Src/digcel.f
Src/dipole.F
Src/dismin.f
Src/dnaefs.f
Src/domain_decom.F
Src/doping_uniform. F
Src/dot.f
Src/dynamics.f
Src/egandd.F
Src/eggbox.F
Src/electrostatic.f
Src/ener3.F
Src/ener3lomem.F
Src/extrapolon.f
Src/fermid.F
Src/fft.F
Src/fft1d.F
Src/files.f
Src/final_H_f_stress. F
Src/find_kgrid.F
Src/fire_optim.F
Src/fixed.F
Src/forhar.F
Src/fsiesta_mpi.F90
Src/fsiesta_pipes.F90
Src/general.f
Src/get_target_ stress. f
Src/globalise.F
Src/gradient.F
Src/gradientlomem.F
Src/grdsam.F
Src/hsparse.F
Src/ibm.f
Src/ibm_pessl.f
Src/idiag.f
Src/initatom.f
Src/initparallel.F
Src/inver.f
Src/io.f
Src/iocg.f
Src/iodm.F
Src/iodm_netcdf. F90
Src/iodmhs_netcdf. F90
Src/ioeig.f
Src/iofa.f
Src/iogrid_netcdf. F90
Src/iokp.f
Src/iolwf.F
Src/iomd.f
Src/iopipes.F90
Src/iowfs_netcdf. F90
Src/ioxv.F
Src/iozm.F
Src/ipack.f
Src/kgrid.F
Src/kgridinit.F
Src/kinefsm.f
Src/kpoint_convert. f90
Src/kpoint_grid.F90
Src/kpoint_pdos.F90
Src/ksv.f
Src/ksvinit.F
Src/lenstr.F
Src/listsc.f
Src/local_DOS.F
Src/m_broyddj.f90
Src/m_broyddj_ nocomm. f90
Src/m_broyden_ mixing. f
Src/m_cell.f
Src/m_check_supercell .f
Src/m_convergence. f90
Src/m_diagon.F
Src/m_diis.F90
Src/m_dipol.F90
Src/m_dminim.F90
Src/m_dscfcomm.F
Src/m_efield.F
Src/m_energies. F90
Src/m_eo.F90
Src/m_fdf_global. F90
Src/m_filter.f90
Src/m_fire.f90
Src/m_fire_mixing. f
Src/m_fire_para. F90
Src/m_forces.F90
Src/m_gamma.F90
Src/m_glob_sparse. F90
Src/m_history.f90
Src/m_hs_matrix. f90
Src/m_hsx.F
Src/m_io.f
Src/m_iodm.F
Src/m_iorho.F
Src/m_iostruct.f
Src/m_kinetic.F90
Src/m_memory.F
Src/m_mpi_utils.F
Src/m_ntm.F90
Src/m_options.f90
Src/m_partial_ charges. F
Src/m_pulay.F90
Src/m_rhog.F90
Src/m_rmaxh.F90
Src/m_sparse.F
Src/m_spin.F90
Src/m_steps.F90
Src/m_stress.F90
Src/m_svd.F90
Src/m_timer.F90
Src/m_ts_aux_ rout.F
Src/m_ts_cctype. f90
Src/m_ts_contour. f90
Src/m_ts_electrode. F90
Src/m_ts_gf.F90
Src/m_ts_global_ vars.f90
Src/m_ts_in_siesta. F
Src/m_ts_io.F90
Src/m_ts_iodm.F
Src/m_ts_kpoints. F90
Src/m_ts_options. F90
Src/m_ts_scattering. F
Src/m_ts_voltage. F90
Src/m_wallclock. f90
Src/m_walltime. f90
Src/m_zminim.F90
Src/madelung.f
Src/md_out.F90
Src/md_utils.f90
Src/memory.F
Src/memoryinfo.F
Src/mesh.F
Src/meshcomm.F
Src/meshdscf.F
Src/meshphi.F
Src/meshsubs.F
Src/metaforce.F
Src/minvec.f
Src/mixer.F
Src/mmio.F
Src/mneighb.f
Src/molecularmechanics. F90
Src/moreParallelSubs. F90
Src/moremeshsubs.F
Src/mulliken.F
Src/naefs.f
Src/nag.f
Src/new_dm.F
Src/nlefsm.f
Src/normalize_dm.F
Src/obc.f
Src/obj_setup.sh
Src/ofc.f
Src/old_atmfuncs. f
Src/on_subs.F
Src/onmod.F
Src/optical.F
Src/ordern.F
Src/outcell.f
Src/outcoor.f
Src/overfsm.f
Src/overlap.f
Src/parallel.F
Src/parallelsubs.F
Src/parsing.f
Src/paste.f
Src/pdos.F
Src/pdosg.F
Src/pdosk.F
Src/pdoskp.F
Src/periodic_table.f
Src/phirphi.f
Src/phirphi_opt.f
Src/physical_m.f90
Src/pixmol.f
Src/plcharge.F
Src/poison.F
Src/post_scf_work. F
Src/precision.F
Src/printmatrix.F
Src/projected_DOS.F
Src/propor.f
Src/proximity_check. F
Src/pseudopotential. f
Src/pspltm1.F
Src/pxf.F90
Src/qsort.F
Src/radfft.f
Src/radial.f
Src/rdiag.F
Src/read_xc_info. F
Src/readsp.F
Src/reclat.f
Src/redcel.F
Src/reinit.F
Src/remove_intramol_ pressure. f90
Src/reoptical.F
Src/reord.f
Src/rhofft.F
Src/rhooda.F
Src/rhoofd.F
Src/rhoofdsp.f
Src/save_density_ matrix. F
Src/savepsi.F
Src/scfconvergence_test. F
Src/schecomm.F
Src/setatomnodes.F
Src/setspatial.f
Src/setup_H0.F
Src/setup_hamiltonian. F
Src/setup_kscell. F
Src/setup_ordern_ indexes. F90
Src/sgi.f
Src/shaper.f
Src/show_distribution. f
Src/siesta.F
Src/siesta_analysis. F
Src/siesta_cml.f90
Src/siesta_cmlsubs. F90
Src/siesta_end.F
Src/siesta_forces. F
Src/siesta_geom.F90
Src/siesta_init.F
Src/siesta_master. f90
Src/siesta_move.F
Src/siesta_options. F90
Src/sorting.f
Src/sparse_matrices. F
Src/spatial.F
Src/spher_harm.f
Src/state_analysis. F
Src/state_init.F
Src/struct_init.F
Src/sys.F
Src/t3e.f
Src/timer.F90
Src/timer_tree.f90
Src/timestamp.f90
Src/transition_rate. F
Src/ts_init.F90
Src/ts_show_regions. f90
Src/typecell.f
Src/uncell.f
Src/units.f90
Src/vacuum_level.f90
Src/version.F90
Src/vmat.F
Src/vmatsp.f
Src/vmb.F
Src/volcel.f
Src/write_md_record. F
Src/write_orb_indx. f90
Src/write_raw_efs. f90
Src/write_subs.F
Src/writewave.F
Src/xc.f
Src/xlf.f
Src/xml.f
Src/xmlparser/makefile
Src/zm_broyden_ optim.F
Src/zm_fire_optim. F
Src/zmatrix.F
Tests/Makefile
Tests/README
Tests/Reference/ OMM_h2o. out
Tests/Reference/ OMM_si. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au/au_ 111_capacitor. AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au/au_ 111_capacitor. TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au/au_ 111_capacitor. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au/bulk_ au_111. AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au/bulk_ au_111. TEIG
Tests/Reference/ TranSiesta- TBTrans/ ts_au/bulk_ au_111. TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au/bulk_ au_111. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au/elec_ au_111_ abc.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au/tbt_ au_111_ capacitor. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au/tbt_ bulk_au_ 111.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100/ au_100. TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100/ au_100. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100/ elec_au_ 100.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100/ tbt_au_ 100.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ 0.25V/au_ 100.TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ 0.25V/au_ 100.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ 0.25V/elec_ au_100. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ 0.25V/tbt_ au_100. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition/ au_100. TRANS
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Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition/ elec_au_ 100.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition/ tbt_au_ 100.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition_ 0.25V/au_ 100.TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition_ 0.25V/au_ 100.out
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Tests/Reference/ TranSiesta- TBTrans/ ts_au_100_ repetition_ 0.25V/tbt_ au_100. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/au_111_ capacitor. AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/au_111_ capacitor. TEIG
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/au_111_ capacitor. TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/au_111_ capacitor. out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/elec_ au_111_ abc.out
Tests/Reference/ TranSiesta- TBTrans/ ts_au_repetitio n/tbt_au_ 111_capacitor. out
Tests/Reference/ TranSiesta- TBTrans/ ts_fast/ scat.fast. AVTRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_fast/ scat.fast. TEIG
Tests/Reference/ TranSiesta- TBTrans/ ts_fast/ scat.fast. TRANS
Tests/Reference/ TranSiesta- TBTrans/ ts_fast/ ts_fast_ elec.out
Tests/Reference/ TranSiesta- TBTrans/ ts_fast/ ts_fast_ scat.out
Tests/Reference/ TranSiesta- TBTrans/ ts_fast/ ts_fast_ tbt.out
Tests/Reference/ ag.out
Tests/Reference/ ar2_vdw. out
Tests/Reference/ batio3. out
Tests/Reference/ benzene. out
Tests/Reference/ bessel. out
Tests/Reference/ born.out
Tests/Reference/ born_spin. out
Tests/Reference/ ch4.out
Tests/Reference/ chargeconf- h2o.out
Tests/Reference/ constant_ volume. out
Tests/Reference/ fe.out
Tests/Reference/ fe_broyden. out
Tests/Reference/ fe_clust_ noncollinear. out
Tests/Reference/ fire_benzene. out
Tests/Reference/ floating. out
Tests/Reference/ force_2. out
Tests/Reference/ graphite_ c6.out
Tests/Reference/ graphite_ vdw_df. out
Tests/Reference/ h2o.out
Tests/Reference/ h2oZ.out
Tests/Reference/ h2o_am05. out
Tests/Reference/ h2o_basis. out
Tests/Reference/ h2o_dos. out
Tests/Reference/ h2o_filteret_ basis.out
Tests/Reference/ h2o_findp_ bug.out
Tests/Reference/ h2o_op_ broyden. out
Tests/Reference/ h2o_orderN. out
Tests/Reference/ h2o_radialgrid. out
Tests/Reference/ h2o_reparam. out
Tests/Reference/ h_chain. out
Tests/Reference/ md_anneal. out
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Tests/Reference/ md_pr.out
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Tests/Reference/ mgco3.out
Tests/Reference/ n_chain. out
Tests/Reference/ oxyn.out
Tests/Reference/ pb_filter_ cutoff. out
Tests/Reference/ pb_filter_ tol.out
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Tests/Reference/ si2x1h- dipole. out
Tests/Reference/ si2x1h. out
Tests/Reference/ si64.out
Tests/Reference/ si64_coop. out
Tests/Reference/ si_bandpoints. out
Tests/Reference/ si_coop. out
Tests/Reference/ si_fatbands. out
Tests/Reference/ si_pdos_ kgrid.out
Tests/Reference/ sic-slab. out
Tests/Reference/ sih.out
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Tests/Reference/ sih_op_ broyden. out
Tests/Reference/ var_cell. out
Tests/Reference/ zmatrix. out
Tests/TranSiesta- TBTrans/ README
Tests/cmp_digest. sh
Tests/partial/ README
Tests/test.mk
Tutorials/Pseudos/ README
Tutorials/README
Util/Bands/Makefile
Util/Bands/README
Util/Bands/eigfat2pl ot.f90
Util/Bands/gnubands. f
Util/Bands/new. gnubands. f90
Util/COOP/Makefile
Util/COOP/dm_ creator. F90
Util/COOP/fat.f90
Util/COOP/io.f
Util/COOP/io_ hs.f90
Util/COOP/iodm_ netcdf. F90
Util/COOP/main_ vars.f90
Util/COOP/mprop. f90
Util/COOP/orbital_ set.f90
Util/COOP/read_ curves. f90
Util/COOP/subs. f90
Util/COOP/sys_ local.f90
Util/COOP/units. f90
Util/COOP/write_ dm.f
Util/Contour/ grid1d. f
Util/Contour/ grid2d. f
Util/Contrib/ APostnikov/ itochar. f
Util/Denchar/ Src/Makefile
Util/Denchar/ Src/atompla. f
Util/Denchar/ Src/colinear. f
Util/Denchar/ Src/denchar. f
Util/Denchar/ Src/itochar. f
Util/Denchar/ Src/length. f
Util/Denchar/ Src/local_ reinit. f
Util/Denchar/ Src/matvect. f
Util/Denchar/ Src/neighb. f
Util/Denchar/ Src/planed. f
Util/Denchar/ Src/ranger. f
Util/Denchar/ Src/readpla. f
Util/Denchar/ Src/readsts. f
Util/Denchar/ Src/readwaves. f
Util/Denchar/ Src/readwavesx. f
Util/Denchar/ Src/redata_ denchar. f
Util/Denchar/ Src/rhoofr. f
Util/Denchar/ Src/stsofr. f
Util/Denchar/ Src/timer_ local.f
Util/Denchar/ Src/wavofr. f
Util/Denchar/ Src/wrout. f
Util/DensityMatrix/ cdf2dm. F90
Util/DensityMatrix/ dm2cdf. F90
Util/DensityMatrix/ dmfilter. f90
Util/DensityMatrix/ makefile
Util/Eig2DOS/ Eig2DOS. f90
Util/Eig2DOS/ Makefile
Util/Eig2DOS/ original. eig2dos. f
Util/Gen-basis/ Makefile
Util/Gen-basis/ gen-basis. F
Util/Gen-basis/ ioncat. f
Util/Grid/README
Util/Grid/cdf2grid. F90
Util/Grid/cdf2xsf. F90
Util/Grid/cdf_ diff.F90
Util/Grid/cdf_ fft.F90
Util/Grid/cdfget. F90
Util/Grid/grid2cdf. F90
Util/Grid/grid2cube. f
Util/Grid/grid2val. F
Util/Grid/grid_ rotate. F90
Util/Grid/grid_ supercell. F90
Util/Grid/m_ grid.F90
Util/Grid/makefile
Util/HSX/hs2hsx. f90
Util/HSX/hsx2hs. f90
Util/HSX/hsx_ m.f90
Util/HSX/iohs.F
Util/HSX/makefile
Util/Helpers/ Makefile
Util/Helpers/ get_chem_ labels. f90
Util/JobList/ Src/Makefile
Util/JobList/ Src/countJobs. f90
Util/JobList/ Src/getResults. f90
Util/JobList/ Src/horizontal. f90
Util/JobList/ Src/jobList. f90
Util/JobList/ Src/runJobs. f90
Util/MPI_test/ Makefile
Util/MPI_test/ mpi_test. F90
Util/Macroave/ Src/Makefile
Util/Macroave/ Src/defs_ basis.f90
Util/Macroave/ Src/defs_ common. f90
Util/Macroave/ Src/hdr_ io.f90
Util/Macroave/ Src/io. f
Util/Macroave/ Src/iorho. f
Util/Macroave/ Src/macroave. f
Util/Macroave/ Src/paste. f
Util/Macroave/ Src/permute. F
Util/Macroave/ Src/surpla. f
Util/Macroave/ Src/thetaft. f
Util/Macroave/ Src/volcel. f
Util/ON/lwf2cdf. F90
Util/ON/makefile
Util/Optical/ input.f
Util/Optical/ optical. f
Util/Optimizer/ Makefile
Util/Optimizer/ amoeba. f
Util/Optimizer/ io.f
Util/Optimizer/ minimizer. f90
Util/Optimizer/ parse.f
Util/Optimizer/ precision. f90
Util/Optimizer/ simplex. f90
Util/Optimizer/ swarm.f90
Util/Optimizer/ sys.f
Util/Optimizer/ vars_module. f90
Util/Plrho/icolor. f
Util/Plrho/iorho. f
Util/Plrho/paste. f
Util/Plrho/platom. f
Util/Plrho/plin3d. f
Util/Plrho/plrho. f
Util/Plrho/plrho. f77
Util/Plrho/plrho. h
Util/Plrho/plsurf. f
Util/Plrho/pltr3d. f
Util/Plrho/ray.f
Util/Plrho/rotate. f
Util/Projections/ makefile
Util/Projections/ orbmol_ proj.f90
Util/PyAtom/ atom.py
Util/PyAtom/ kb.biggles. py
Util/PyAtom/ kb.gnuplot. py
Util/PyAtom/ local.biggles. py
Util/PyAtom/ orb.biggles. py
Util/PyAtom/ orb.gnuplot. py
Util/PyAtom/ pdos.py
Util/README
Util/STM/ol- stm/Src/ Makefile
Util/STM/ol- stm/Src/ OldVersions/ stmNegativo. f
Util/STM/ol- stm/Src/ OldVersions/ stmsave. f
Util/STM/ol- stm/Src/ atompla. f
Util/STM/ol- stm/Src/ bsd.f
Util/STM/ol- stm/Src/ extrapolate. f
Util/STM/ol- stm/Src/ fftw3_mymod. f90
Util/STM/ol- stm/Src/ itochar. f
Util/STM/ol- stm/Src/ length. f
Util/STM/ol- stm/Src/ mainstm. F
Util/STM/ol- stm/Src/ matvect. f
Util/STM/ol- stm/Src/ neighb. f
Util/STM/ol- stm/Src/ ranger. f
Util/STM/ol- stm/Src/ readstm. f
Util/STM/ol- stm/Src/ readsts. f
Util/STM/ol- stm/Src/ readwaves. f
Util/STM/ol- stm/Src/ redata. f
Util/STM/ol- stm/Src/ reinitstm. f
Util/STM/ol- stm/Src/ stm.f
Util/STM/ol- stm/Src/ vacpot. f
Util/STM/ol- stm/Src/ wrout.f
Util/STM/simple- stm/Makefile
Util/STM/simple- stm/plstm. f
Util/SiestaSubroutin e/FmixMD/ Src/Makefile
Util/SiestaSubroutin e/FmixMD/ Src/driver. f90
Util/SiestaSubroutin e/FmixMD/ Src/fmixmd. f90
Util/SiestaSubroutin e/FmixMD/ Src/para. f90
Util/SiestaSubroutin e/FmixMD/ Src/sample. f90
Util/SiestaSubroutin e/FmixMD/ Src/simple. f90
Util/SiestaSubroutin e/ProtoNEB/ Src/Makefile
Util/SiestaSubroutin e/ProtoNEB/ Src/protoNEB. F90
Util/SiestaSubroutin e/README
Util/SiestaSubroutin e/SimpleTest/ Src/Makefile
Util/SiestaSubroutin e/SimpleTest/ Src/phonons. f90
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ mpi_parallel. f90
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ serial. f90
Util/SiestaSubroutin e/SimpleTest/ h2o.fdf
Util/SiestaSubroutin e/SimpleTest/ test.sh
Util/TBTrans/ Lowdin. F
Util/TBTrans/ Makefile
Util/TBTrans/ TSiohs. F
Util/TBTrans/ calc_green. F
Util/TBTrans/ cdiag_local. f
Util/TBTrans/ cont.F
Util/TBTrans/ csolve. f
Util/TBTrans/ getsfe. F
Util/TBTrans/ green4. F
Util/TBTrans/ greeninp. F
Util/TBTrans/ greensub. F
Util/TBTrans/ hamil2. F
Util/TBTrans/ helpers. f
Util/TBTrans/ m_tbt_gf. F90
Util/TBTrans/ m_tbt_kpts. F90
Util/TBTrans/ m_tbt_options. F90
Util/TBTrans/ matsqrt. F
Util/TBTrans/ mkCplxContour. F
Util/TBTrans/ mkRealContour. F
Util/TBTrans/ mkqgrid. f
Util/TBTrans/ mtsqrtSYM. f
Util/TBTrans/ readTSHScdf. F
Util/TBTrans/ read_green. F
Util/TBTrans/ reinit_ tb.F
Util/TBTrans/ sethhm2. F
Util/TBTrans/ setupcontour. F
Util/TBTrans/ setupkham2. F
Util/TBTrans/ tbtrans. F
Util/TBTrans/ teigchana. F
Util/TBTrans/ transmission. F
Util/TBTrans/ tsread2. F
Util/TBTrans_ rep/Makefile
Util/TBTrans_ rep/atompdos. F90
Util/TBTrans_ rep/coop. F90
Util/TBTrans_ rep/m_lowdin. f90
Util/TBTrans_ rep/m_tbt_ iotshs. F90
Util/TBTrans_ rep/m_tbt_ kpoints. F90
Util/TBTrans_ rep/m_tbt_ options. F90
Util/TBTrans_ rep/m_tbt_ out.f90
Util/TBTrans_ rep/m_tbt_ read_tshs. F90
Util/TBTrans_ rep/tbt_ init.F90
Util/TBTrans_ rep/tbt_ reinit. F90
Util/TBTrans_ rep/tbtrans. F90
Util/TBTrans_ rep/transmissio n.f90
Util/TBTrans_ rep/tt_ eig.f90
Util/VCA/Makefile
Util/VCA/fractional. f
Util/VCA/mixps.f
Util/Vibra/Docs/ CHANGES
Util/Vibra/Docs/ vibra.tex
Util/Vibra/Examples/ README
Util/Vibra/Examples/ si54.bands
Util/Vibra/Examples/ si54.fdf
Util/Vibra/Src/ Makefile
Util/Vibra/Src/ chkdim. f
Util/Vibra/Src/ fcbuild. f
Util/Vibra/Src/ hermdp. f
Util/Vibra/Src/ io.f
Util/Vibra/Src/ klines. f
Util/Vibra/Src/ outbands. f
Util/Vibra/Src/ parse.f
Util/Vibra/Src/ paste.f
Util/Vibra/Src/ reclat. f
Util/Vibra/Src/ recoor. f
Util/Vibra/Src/ vibra.h
Util/WFS/info_ wfsx.f
Util/WFS/makefile
Util/WFS/readwf.f
Util/WFS/readwfx. f
Util/WFS/wfs2wfsx. f
Util/WFS/wfsnc2wfsx. F90
Util/WFS/wfsx2wfs. f
Util/build_all. sh*
Util/pdosxml/ m_orbital_ chooser. f90
Util/pdosxml/ m_pdos. f90
Util/pdosxml/ makefile
Util/pdosxml/ pdosxml. f90
Util/pseudo- xml/io. f
Util/pseudo- xml/m_pseudo. f90
Util/pseudo- xml/m_pseudo_ types.f90
Util/pseudo- xml/makefile
Util/pseudo- xml/pseudopoten tial.f
Util/pseudo- xml/sys. f90
Util/pseudo- xml/xml2psf. f90
Util/pseudo- xml/xml2psf_ helper. f
Util/sies2arc/ cell.f
Util/sies2arc/ constants
Util/sies2arc/ linepro. f
Util/sies2arc/ sies2arc. f
Util/sies2arc/ uncell. f
Util/sies2arc/ wtof.f
Util/vpsa2bin.f
Util/vpsb2asc.f
version.info
Src/interpolation.f90
Util/COPYING
Util/SiestaSubroutin e/SimpleTest/ Src/simple_ parallel. f90
Util/Vibra/Src/ vibra.f
unknown:
log
version.info.BASE
version.info.OTHER
version.info.THIS
Obj/FoX/
Obj/Libs/
Obj/MPI/
Obj/Makefile
Obj/SiestaXC/
Obj/Tests/
Obj/arch.make
Obj/fdf/
Obj/tmp.F90
Obj/wxml/
Obj/xmlparser/
Src/Bak/ - 465. By Jose M Soler
-
First running version of md_m module. Added Src/Tests directory.
added:
Src/Tests/
Src/Tests/Makefile
Src/Tests/forceLJ. f90
Src/Tests/icos.f
Src/Tests/md_test. f90
Src/Tests/physical_ test.f90
modified:
Src/m_recipes.f
Src/md_m.f90
Src/md_types_m. f90 - 464. By Jose M Soler
-
md_types_m split from md_m
Special set/get_pi routines for path integral states
Added trajectory routines
Added energy and time components to md_state_tadded:
Src/md_types_m. f90
modified:
Src/Makefile
Src/md_m.f90 - 463. By Jose M Soler
-
First versions of physical and md modules
added:
Src/md_m.f90
Src/physical_m.f90
modified:
Src/Makefile
Src/m_recipes.f - 462. By Jose M. Soler
-
Improved MPI version of siesta as a subroutine (J.M.Soler)
* The MPI version of fsiesta now creates a directory for each siesta
process, and writes in it all output and continuation files* New example Util/SiestaSubr
outine/ ProtoNEB/ added:
Util/SiestaSubroutin e/ProtoNEB/
Util/SiestaSubroutin e/ProtoNEB/ NH3-point01. fdf
Util/SiestaSubroutin e/ProtoNEB/ NH3-point02. fdf
Util/SiestaSubroutin e/ProtoNEB/ NH3-point03. fdf
Util/SiestaSubroutin e/ProtoNEB/ NH3.fdf
Util/SiestaSubroutin e/ProtoNEB/ Src/
Util/SiestaSubroutin e/ProtoNEB/ Src/Makefile
Util/SiestaSubroutin e/ProtoNEB/ Src/protoNEB. F90
modified:
Src/fsiesta_mpi.F90
Util/SiestaSubroutin e/README - 461. By Alberto Garcia
-
%files added to Util/JobList options (J.M.Soler)
added:
Util/JobList/ Examples/ Ice/dummyFile
modified:
Util/JobList/ Examples/ Ice/iceChecks. jobs
Util/JobList/ README
Util/JobList/ Src/jobList. f90 - 460. By Alberto Garcia
-
New GGA and VDW functionals (M.Fritz & J.M.Soler)
* Added 4 GGA functionals by Capelle et al
Refs: L.S.Pedroza et al, PRB 79, 201106 (2009) and
M.M.Odashima et al, J. Chem. Theory Comp. 5, 798 (2009) * Added 2 VDW-DF functionals of
V.R.Cooper, PRB 81, 161104(R) (2010)
K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)* Fixed PW91 and BLYP GGA functionals
* Corrected a minor bug in vdwxc.F90 (parameter nq->mq)
* Updated and extended XC testers
* Added some test outputs in SiestaXC/
Testers/ Reference * m_timer.F90 added to SIESTA_SRCS in SiestaXC/makefile
(+ fix syntax error in Pseudo/
atom/pxf. F90)
(+ increase patch level in Pseudo/atom/version. h) added:
Docs/gga.CHANGES
Src/SiestaXC/Testers/ Reference/
Src/SiestaXC/Testers/ Reference/ test1.out
Src/SiestaXC/Testers/ Reference/ test2.out
Src/SiestaXC/Testers/ Reference/ test3.out
Src/SiestaXC/Testers/ Reference/ test4.out
Src/SiestaXC/Testers/ test6.f90
Src/SiestaXC/Testers/ test6.m
renamed:
Src/SiestaXC/Testers/ test2.f90 => Src/SiestaXC/ Testers/ test2.F90
modified:
Docs/siesta.tex
Pseudo/atom/Docs/ atom.tex
Pseudo/atom/pseudoXML. f
Pseudo/atom/pxf. F90
Pseudo/atom/velect. f
Pseudo/atom/version. h
Src/SiestaXC/Testers/ makefile
Src/SiestaXC/Testers/ test1.f90
Src/SiestaXC/Testers/ test3.F90
Src/SiestaXC/Testers/ test4.F90
Src/SiestaXC/Testers/ test5.f90
Src/SiestaXC/atomxc. F90
Src/SiestaXC/cellxc. F90
Src/SiestaXC/ggaxc.f
Src/SiestaXC/ldaxc.f
Src/SiestaXC/makefile
Src/SiestaXC/siestaxc. F90
Src/SiestaXC/vdwxc.F90
Src/SiestaXC/vv_vdwxc. F90
Src/SiestaXC/xcmod.f90
Src/atom.F
Src/xc.f
Src/SiestaXC/Testers/ test2.F90 - 459. By Alberto Garcia
-
Fix bug when reading spin-polarized deformation charge
When reading a spin-polarized deformation charge (in netCDF form)
the added atomic-superposition charge was too large by a factor of two. modified:
Src/dhscf.F
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