Merge lp:~nickpapior/siesta/trunk-kpoint-dos into lp:siesta
- trunk-kpoint-dos
- Merge into trunk
Status: | Merged |
---|---|
Approved by: | Nick Papior |
Approved revision: | 709 |
Merged at revision: | 709 |
Proposed branch: | lp:~nickpapior/siesta/trunk-kpoint-dos |
Merge into: | lp:siesta |
Diff against target: |
3732 lines (+1128/-764) 44 files modified
Docs/siesta.tex (+92/-21) Src/Makefile (+30/-29) Src/compute_dm.F (+4/-4) Src/cranknic_evolk.F90 (+9/-9) Src/final_H_f_stress.F (+4/-4) Src/kpoint_dos.F90 (+63/-0) Src/kpoint_ldos.F90 (+83/-0) Src/kpoint_pdos.F90 (+38/-19) Src/kpoint_scf.F90 (+17/-9) Src/local_DOS.F (+0/-111) Src/local_DOS.F90 (+176/-0) Src/m_initwf.F90 (+16/-16) Src/m_ncdf_siesta.F90 (+6/-6) Src/m_transiesta.F90 (+2/-2) Src/m_ts_fullk.F90 (+4/-4) Src/m_ts_mumpsk.F90 (+4/-4) Src/m_ts_trik.F90 (+8/-8) Src/post_scf_work.F (+3/-3) Src/projected_DOS.F (+0/-127) Src/projected_DOS.F90 (+150/-0) Src/sankey_change_basis.F90 (+8/-8) Src/siesta_analysis.F (+8/-8) Src/siesta_dicts.F90 (+3/-3) Src/siesta_end.F (+18/-0) Src/siesta_init.F (+13/-4) Src/siesta_options.F90 (+1/-0) Src/siesta_tddft.F90 (+6/-6) Src/state_init.F (+9/-9) Src/ts_init.F90 (+6/-6) Src/ts_kpoint_scf.F90 (+33/-19) Src/wavefunctions.F90 (+14/-14) Src/writewave.F (+2/-2) Util/COOP/Makefile (+27/-28) Util/Denchar/Src/Makefile (+27/-28) Util/Gen-basis/Makefile (+27/-28) Util/Grimme/Makefile (+27/-28) Util/Helpers/Makefile (+27/-28) Util/STM/ol-stm/Src/Makefile (+27/-28) Util/SpPivot/Makefile (+27/-28) Util/TS/TBtrans/Makefile (+27/-28) Util/TS/ts2ts/Makefile (+27/-28) Util/TS/tshs2tshs/Makefile (+27/-28) Util/VCA/Makefile (+27/-28) version.info (+1/-1) |
To merge this branch: | bzr merge lp:~nickpapior/siesta/trunk-kpoint-dos |
Related bugs: |
Reviewer | Review Type | Date Requested | Status |
---|---|---|---|
Alberto Garcia | Pending | ||
Review via email: mp+348522@code.launchpad.net |
Commit message
Enabled an LDOS kgrid instead of the SCF one
This enables one to fine-tune the LDOS calculation
although it should be less sensitive to k-points it may be useful.
1) All kpoints_* are renamed to kpoint_* for clarity.
2) The LDOS and PDOS k-points are defaulted to the DOS k-points
and thus have a common reference. This means that one can specify:
DOS.
which will act as k-grid for LDOS and PDOS calculations.
3) reset_kpoint* routines have been added which cleans the memory
upon siesta exit.
4) Changed local_DOS.F to local_DOS.F90
Also enabled LDOS and PDOS energy specification with respect to EF. I.e. now
users may select the energy-range with respect to the Fermi-level.
Description of the change
Clarified and extended the LDOS and PDOS calculations.
Now a unified DOS.kgrid.* specification may be used instead of PDOS.kgrid/
Secondly, this branch enables energy specifications of PDOS/LDOS to be given with respect to the Fermi-level. This may be very advantageous because the options becomes independent on the used material.
Nick Papior (nickpapior) wrote : | # |
Alberto Garcia (albertog) wrote : | # |
Please merge the latest trunk update. Thanks!
- 709. By Nick Papior
-
Merged trunk-708
Nick Papior (nickpapior) wrote : | # |
Done, now it should be ready for review, thanks!
Alberto Garcia (albertog) wrote : | # |
I just noticed:
You deleted local_DOS.F and re-added it as local_DOS.F90, instead of renaming... is there a specific reason for that? Same for projected_DOS.
Nick Papior (nickpapior) wrote : | # |
No, when I initially did the branch I did as you said. However, when I merged in trunk it didn't "get" it, hence I needed to manually correct this :(
I don't know if I could have done it in another way?
Alberto Garcia (albertog) wrote : | # |
I have just one suggestion, otherwise approve: Remove this paragraph from siesta.tex, as it seems to imply that the EIG file can be (re)computed with a new DOS.kgrid specification:
-------
The k-point specification for the density of states calculations may
be tuned via these options. Note that the \fdf*{DOS.kgrid.?} options
are the default values for \fdf{ProjectedD
\fdf{LocalDensi
\begin{
The generic DOS k-grid specification.
See Sec.~\ref{
\fdf*
\fdf*
back to the SCF k-point sampling.
\end{fdfentry}
-------
\subsubsection{
Nick Papior (nickpapior) wrote : | # |
Would it suffice to add a line:
"Note that DOS.kgrid.? does not influence the k-points in the EIG file, i.e. kgrid.? determines the sampled eigenvalues in the EIG file."
It is more that later it *could* be nice to create the EIG file based on the DOS.kgrid?
If you don't agree I can comment it out so it is easy to add later?
Alberto Garcia (albertog) wrote : | # |
Hi Nick,
As a compromise, I have written the following (attached) for the dos section of the manual.
If you like it, please go ahead and merge the branch in the trunk.
Best regards,
Alberto
> On 28 Jun 2018, at 08:37, Nick Papior <email address hidden> wrote:
>
> Would it suffice to add a line:
>
> "Note that DOS.kgrid.? does not influence the k-points in the EIG file, i.e. kgrid.? determines the sampled eigenvalues in the EIG file."
>
> It is more that later it *could* be nice to create the EIG file based on the DOS.kgrid?
>
> If you don't agree I can comment it out so it is easy to add later?
> --
> https:/
> You are requested to review the proposed merge of lp:~nickpapior/siesta/trunk-kpoint-dos into lp:siesta.
- 710. By Nick Papior
-
Added Alberto's suggestions for the documentation
I have moved the note into the DOS.kgrid specification because
I think it will be more highlighted.
Preview Diff
1 | === modified file 'Docs/siesta.tex' | |||
2 | --- Docs/siesta.tex 2018-06-26 13:02:38 +0000 | |||
3 | +++ Docs/siesta.tex 2018-06-28 08:26:38 +0000 | |||
4 | @@ -3396,6 +3396,7 @@ | |||
5 | 3396 | 3396 | ||
6 | 3397 | 3397 | ||
7 | 3398 | \subsection{\texorpdfstring{$k$}{k}-point sampling} | 3398 | \subsection{\texorpdfstring{$k$}{k}-point sampling} |
8 | 3399 | \label{ssec:k-points} | ||
9 | 3399 | 3400 | ||
10 | 3400 | These are options for the $k$-point grid used in the SCF cycle. For | 3401 | These are options for the $k$-point grid used in the SCF cycle. For |
11 | 3401 | other specialized grids, see Secs.~\ref{sec:macroscopic-polarization} | 3402 | other specialized grids, see Secs.~\ref{sec:macroscopic-polarization} |
12 | @@ -7655,33 +7656,62 @@ | |||
13 | 7655 | There are several options to obtain the | 7656 | There are several options to obtain the |
14 | 7656 | total density of states: | 7657 | total density of states: |
15 | 7657 | \begin{itemize} | 7658 | \begin{itemize} |
26 | 7658 | \index{output!eigenvalues} | 7659 | \index{output!eigenvalues} |
27 | 7659 | \item The Hamiltonian eigenvalues for the SCF sampling $\vec k$ points can be | 7660 | |
28 | 7660 | dumped into SystemLabel.EIG in a format analogous to SystemLabel.bands, | 7661 | \item The Hamiltonian eigenvalues for the SCF sampling $\vec k$ points can be |
29 | 7661 | but without the kmin, kmax, emin, emax information, and without | 7662 | dumped into \sysfile{EIG} in a format analogous to SystemLabel.bands, |
30 | 7662 | the abscissa. The \program{Eig2DOS}\index{Eig2DOS@\textsc{Eig2DOS}} | 7663 | but without the kmin, kmax, emin, emax information, and without |
31 | 7663 | postprocessing utility can be then used to obtain the density of | 7664 | the abscissa. The \program{Eig2DOS}\index{Eig2DOS@\textsc{Eig2DOS}} |
32 | 7664 | states.\index{density of states} | 7665 | postprocessing utility can be then used to obtain the density of |
33 | 7665 | See the \fdf{WriteEigenvalues} descriptor. | 7666 | states.\index{density of states} |
34 | 7666 | % | 7667 | See the \fdf{WriteEigenvalues} descriptor. |
35 | 7667 | \item As a side-product of a partial-density-of-states calculation | 7668 | |
36 | 7669 | \item As a side-product of a partial-density-of-states calculation | ||
37 | 7668 | (see below) | 7670 | (see below) |
39 | 7669 | \item As one of the files produced by the \program{Util/COOP/mprop} during | 7671 | |
40 | 7672 | \item As one of the files produced by the \program{Util/COOP/mprop} during | ||
41 | 7670 | the off-line analysis of the electronic structure. This method | 7673 | the off-line analysis of the electronic structure. This method |
42 | 7671 | allows the flexibility of specifying energy ranges and resolutions | 7674 | allows the flexibility of specifying energy ranges and resolutions |
43 | 7672 | at will, without re-running \siesta\ See Sec.~\ref{sec:coop}. | 7675 | at will, without re-running \siesta\ See Sec.~\ref{sec:coop}. |
45 | 7673 | \item Using the inertia-counting routines in the PEXSI solver (see Sec.~\ref{pexsi-dos}). | 7676 | |
46 | 7677 | \item Using the inertia-counting routines in the PEXSI solver (see | ||
47 | 7678 | Sec.~\ref{pexsi-dos}). | ||
48 | 7679 | |||
49 | 7674 | \end{itemize} | 7680 | \end{itemize} |
50 | 7675 | 7681 | ||
51 | 7682 | The k-point specification for the partial and local density of states | ||
52 | 7683 | calculations described in the following two sections may optionally be | ||
53 | 7684 | given by | ||
54 | 7685 | |||
55 | 7686 | \begin{fdfentry}{DOS.kgrid.?}<kgrid.?> | ||
56 | 7687 | |||
57 | 7688 | The generic DOS k-grid specification. | ||
58 | 7689 | |||
59 | 7690 | See Sec.~\ref{ssec:k-points} for details. If \emph{any} of | ||
60 | 7691 | \fdf*{DOS.kgrid.MonkhorstPack}, \fdf*{DOS.kgrid.Cutoff} or | ||
61 | 7692 | \fdf*{DOS.kgrid.File} is present, they will be used, otherwise fall | ||
62 | 7693 | back to the SCF k-point sampling (\fdf*{kgrid.?}). | ||
63 | 7694 | |||
64 | 7695 | \note \fdf{DOS.kgrid.?} options are the default values for | ||
65 | 7696 | \fdf{ProjectedDensityOfStates} and \fdf{LocalDensityOfStates}, but | ||
66 | 7697 | they do not affect the sampling used to generate the \sysfile{EIG} | ||
67 | 7698 | file. This feature might be implemented in a later version. | ||
68 | 7699 | |||
69 | 7700 | \end{fdfentry} | ||
70 | 7701 | |||
71 | 7702 | |||
72 | 7676 | \subsubsection{Partial (projected) density of states} | 7703 | \subsubsection{Partial (projected) density of states} |
73 | 7677 | 7704 | ||
74 | 7678 | There are two options to obtain the partial density of states | 7705 | There are two options to obtain the partial density of states |
75 | 7679 | \begin{itemize} | 7706 | \begin{itemize} |
78 | 7680 | \item Using the options below | 7707 | |
79 | 7681 | \item Using the \program{Util/COOP/mprop} program for the off-line analysis of | 7708 | \item Using the options below |
80 | 7709 | |||
81 | 7710 | \item Using the \program{Util/COOP/mprop} program for the off-line analysis of | ||
82 | 7682 | the electronic structure in PDOS mode. This method allows the | 7711 | the electronic structure in PDOS mode. This method allows the |
83 | 7683 | flexibility of specifying energy ranges, orbitals, and resolutions | 7712 | flexibility of specifying energy ranges, orbitals, and resolutions |
84 | 7684 | at will, without re-running \siesta. See Sec.~\ref{sec:coop}. | 7713 | at will, without re-running \siesta. See Sec.~\ref{sec:coop}. |
85 | 7714 | |||
86 | 7685 | \end{itemize} | 7715 | \end{itemize} |
87 | 7686 | 7716 | ||
88 | 7687 | \begin{fdfentry}{ProjectedDensityOfStates}[block] | 7717 | \begin{fdfentry}{ProjectedDensityOfStates}[block] |
89 | @@ -7700,17 +7730,21 @@ | |||
90 | 7700 | -20.00 10.00 0.200 500 eV | 7730 | -20.00 10.00 0.200 500 eV |
91 | 7701 | %endblock ProjectedDensityOfStates | 7731 | %endblock ProjectedDensityOfStates |
92 | 7702 | \end{fdfexample} | 7732 | \end{fdfexample} |
93 | 7733 | Optionally one may start the line with \shell{EF} as this: | ||
94 | 7734 | \begin{fdfexample} | ||
95 | 7735 | %block ProjectedDensityOfStates | ||
96 | 7736 | EF -20.00 10.00 0.200 500 eV | ||
97 | 7737 | %endblock ProjectedDensityOfStates | ||
98 | 7738 | \end{fdfexample} | ||
99 | 7739 | This specifies the energies with respect to the Fermi-level. | ||
100 | 7703 | 7740 | ||
101 | 7704 | By default the projected density of states is generated for the same | 7741 | By default the projected density of states is generated for the same |
102 | 7705 | grid of points in reciprocal space as used for the SCF calculation. | 7742 | grid of points in reciprocal space as used for the SCF calculation. |
103 | 7706 | However, a separate set of K-points, usually on a finer grid, can be | 7743 | However, a separate set of K-points, usually on a finer grid, can be |
111 | 7707 | generated using one of the options \fdf{PDOS.kgrid.Cutoff} or | 7744 | generated by using \fdf{PDOS.kgrid.?} Note that if a gamma point |
112 | 7708 | \fdf{PDOS.kgrid.MonkhorstPack}. The format of these options is | 7745 | calculation is being used in the SCF part, especially as part of a |
113 | 7709 | exactly the same as for \fdf{kgrid.Cutoff} and | 7746 | geometry optimisation, and this is then to be run with a grid of |
114 | 7710 | \fdf{kgrid.MonkhorstPack}, respectively. Note that if a gamma | 7747 | K-points for the PDOS calculation it is more efficient to run the |
108 | 7711 | point calculation is being used in the SCF part, especially as part | ||
109 | 7712 | of a geometry optimisation, and this is then to be run with a grid | ||
110 | 7713 | of K-points for the PDOS calculation it is more efficient to run the | ||
115 | 7714 | SCF phase first and then restart to perform the PDOS evaluation | 7748 | SCF phase first and then restart to perform the PDOS evaluation |
116 | 7715 | using the density matrix saved from the SCF phase. | 7749 | using the density matrix saved from the SCF phase. |
117 | 7716 | 7750 | ||
118 | @@ -7740,6 +7774,18 @@ | |||
119 | 7740 | 7774 | ||
120 | 7741 | \end{fdfentry} | 7775 | \end{fdfentry} |
121 | 7742 | 7776 | ||
122 | 7777 | \begin{fdfentry}{PDOS.kgrid.?}<\fdfvalue{DOS.kgrid.?}> | ||
123 | 7778 | |||
124 | 7779 | This is PDOS only specification for the k-points. I.e. if one wishes | ||
125 | 7780 | to use a specific k-point sampling. These options are equivalent to | ||
126 | 7781 | the \fdf{kgrid!Cutoff}, \fdf{kgrid!MonkhorstPack} and | ||
127 | 7782 | \fdf{kgrid!File} options. Refer to them for additional details. | ||
128 | 7783 | |||
129 | 7784 | If \fdf{PDOS.kgrid.?} does not exist, then \fdf{DOS.kgrid.?} is | ||
130 | 7785 | checked, and if that does not exist then \fdf*{kgrid.?} options are | ||
131 | 7786 | used. | ||
132 | 7787 | |||
133 | 7788 | \end{fdfentry} | ||
134 | 7743 | 7789 | ||
135 | 7744 | 7790 | ||
136 | 7745 | \subsubsection{Local density of states} | 7791 | \subsubsection{Local density of states} |
137 | @@ -7767,11 +7813,36 @@ | |||
138 | 7767 | %endblock LocalDensityOfStates | 7813 | %endblock LocalDensityOfStates |
139 | 7768 | \end{fdfexample} | 7814 | \end{fdfexample} |
140 | 7769 | 7815 | ||
141 | 7816 | One may optionally write \shell{EF} as the first word to specify that | ||
142 | 7817 | the energies are with respect to the Fermi level | ||
143 | 7818 | \begin{fdfexample} | ||
144 | 7819 | %block LocalDensityOfStates | ||
145 | 7820 | EF -3.50 0.00 eV | ||
146 | 7821 | %endblock LocalDensityOfStates | ||
147 | 7822 | \end{fdfexample} | ||
148 | 7823 | would calculate the LDOS from $-3.5\,\mathrm{eV}$ below the | ||
149 | 7824 | Fermi-level up to the Fermi-level. | ||
150 | 7825 | |||
151 | 7826 | One may use \fdf{LDOS.kgrid.?} to fine-tune the k-point sampling in | ||
152 | 7827 | the LDOS calculation. | ||
153 | 7828 | |||
154 | 7770 | \note the two energies of the range must be ordered, with lowest | 7829 | \note the two energies of the range must be ordered, with lowest |
155 | 7771 | first. | 7830 | first. |
156 | 7772 | 7831 | ||
157 | 7773 | \end{fdfentry} | 7832 | \end{fdfentry} |
158 | 7774 | 7833 | ||
159 | 7834 | \begin{fdfentry}{LDOS.kgrid.?}<\fdfvalue{DOS.kgrid.?}> | ||
160 | 7835 | |||
161 | 7836 | This is LDOS only specification for the k-points. I.e. if one wishes | ||
162 | 7837 | to use a specific k-point sampling. These options are equivalent to | ||
163 | 7838 | the \fdf{kgrid!Cutoff}, \fdf{kgrid!MonkhorstPack} and | ||
164 | 7839 | \fdf{kgrid!File} options. Refer to them for additional details. | ||
165 | 7840 | |||
166 | 7841 | If \fdf{LDOS.kgrid.?} does not exist, then \fdf{DOS.kgrid.?} is | ||
167 | 7842 | checked, if that does not exist then \fdf*{kgrid.?} are used. | ||
168 | 7843 | |||
169 | 7844 | \end{fdfentry} | ||
170 | 7845 | |||
171 | 7775 | 7846 | ||
172 | 7776 | 7847 | ||
173 | 7777 | \subsection{Options for chemical analysis} | 7848 | \subsection{Options for chemical analysis} |
174 | 7778 | 7849 | ||
175 | === modified file 'Src/Makefile' | |||
176 | --- Src/Makefile 2018-06-26 14:07:08 +0000 | |||
177 | +++ Src/Makefile 2018-06-28 08:26:38 +0000 | |||
178 | @@ -103,7 +103,6 @@ | |||
179 | 103 | savepsi.o shaper.o timer_tree.o timer.o \ | 103 | savepsi.o shaper.o timer_tree.o timer.o \ |
180 | 104 | vmb.o vmat.o vmatsp.o volcel.o \ | 104 | vmb.o vmat.o vmatsp.o volcel.o \ |
181 | 105 | cgvc.o cgvc_zmatrix.o m_convergence.o \ | 105 | cgvc.o cgvc_zmatrix.o m_convergence.o \ |
182 | 106 | kpoint_t.o kpoint_scf.o kpoint_pdos.o \ | ||
183 | 107 | iocg.o ioeig.o iofa.o iokp.o iomd.o typecell.o \ | 106 | iocg.o ioeig.o iofa.o iokp.o iomd.o typecell.o \ |
184 | 108 | ofc.o poison.o readsp.o radfft.o \ | 107 | ofc.o poison.o readsp.o radfft.o \ |
185 | 109 | write_md_record.o find_kgrid.o proximity_check.o\ | 108 | write_md_record.o find_kgrid.o proximity_check.o\ |
186 | @@ -170,6 +169,8 @@ | |||
187 | 170 | m_evolve.o cranknic_evolk.o cranknic_evolg.o sankey_change_basis.o m_iotddft.o \ | 169 | m_evolve.o cranknic_evolk.o cranknic_evolg.o sankey_change_basis.o m_iotddft.o \ |
188 | 171 | m_matdiag.o m_matswinvers.o iotdxv.o m_inversemm.o | 170 | m_matdiag.o m_matswinvers.o iotdxv.o m_inversemm.o |
189 | 172 | 171 | ||
190 | 172 | OBJS += kpoint_t.o kpoint_scf.o kpoint_dos.o kpoint_pdos.o kpoint_ldos.o | ||
191 | 173 | |||
192 | 173 | OBJS += init_output.o | 174 | OBJS += init_output.o |
193 | 174 | 175 | ||
194 | 175 | # Diagonalization algorithm | 176 | # Diagonalization algorithm |
195 | @@ -729,14 +730,6 @@ | |||
196 | 729 | fft.o: alloc.o fft1d.o m_timer.o mesh.o parallel.o parallelsubs.o precision.o | 730 | fft.o: alloc.o fft1d.o m_timer.o mesh.o parallel.o parallelsubs.o precision.o |
197 | 730 | fft.o: sys.o | 731 | fft.o: sys.o |
198 | 731 | fft1d.o: parallel.o precision.o sys.o | 732 | fft1d.o: parallel.o precision.o sys.o |
199 | 732 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
200 | 733 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
201 | 734 | final.old.o: ldau_specs.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
202 | 735 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
203 | 736 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
204 | 737 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
205 | 738 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o sys.o | ||
206 | 739 | final.old.o: ts_kpoint_scf.o units.o | ||
207 | 740 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 733 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
208 | 741 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 734 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
209 | 742 | final_H_f_stress.o: ldau.o ldau_specs.o m_dipol.o m_energies.o m_forces.o | 735 | final_H_f_stress.o: ldau.o ldau_specs.o m_dipol.o m_energies.o m_forces.o |
210 | @@ -795,7 +788,11 @@ | |||
211 | 795 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 788 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
212 | 796 | kinefsm.o: precision.o | 789 | kinefsm.o: precision.o |
213 | 797 | kpoint_convert.o: precision.o sys.o units.o | 790 | kpoint_convert.o: precision.o sys.o units.o |
215 | 798 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 791 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
216 | 792 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
217 | 793 | kpoint_ldos.o: siesta_options.o | ||
218 | 794 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
219 | 795 | kpoint_pdos.o: siesta_options.o | ||
220 | 799 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 796 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
221 | 800 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 797 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
222 | 801 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 798 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
223 | @@ -808,9 +805,10 @@ | |||
224 | 808 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o m_cite.o parallel.o | 805 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o m_cite.o parallel.o |
225 | 809 | ldau_specs.o: precision.o pseudopotential.o radial.o sys.o units.o | 806 | ldau_specs.o: precision.o pseudopotential.o radial.o sys.o units.o |
226 | 810 | listsc.o: alloc.o | 807 | listsc.o: alloc.o |
230 | 811 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o m_energies.o | 808 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
231 | 812 | local_DOS.o: m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o siesta_geom.o | 809 | local_DOS.o: kpoint_scf.o m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o |
232 | 813 | local_DOS.o: siesta_options.o sparse_matrices.o sys.o | 810 | local_DOS.o: parallel.o precision.o siesta_geom.o siesta_options.o |
233 | 811 | local_DOS.o: sparse_matrices.o sys.o units.o | ||
234 | 814 | m_broyddj.o: alloc.o m_mpi_utils.o parallel.o precision.o sys.o | 812 | m_broyddj.o: alloc.o m_mpi_utils.o parallel.o precision.o sys.o |
235 | 815 | m_broyddj_nocomm.o: alloc.o parallel.o precision.o sys.o | 813 | m_broyddj_nocomm.o: alloc.o parallel.o precision.o sys.o |
236 | 816 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 814 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
237 | @@ -1151,8 +1149,6 @@ | |||
238 | 1151 | normalize_dm.o: siesta_options.o sparse_matrices.o sys.o | 1149 | normalize_dm.o: siesta_options.o sparse_matrices.o sys.o |
239 | 1152 | obc.o: alloc.o precision.o | 1150 | obc.o: alloc.o precision.o |
240 | 1153 | ofc.o: alloc.o files.o precision.o units.o | 1151 | ofc.o: alloc.o files.o precision.o units.o |
241 | 1154 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
242 | 1155 | old.o: precision.o | ||
243 | 1156 | on_subs.o: alloc.o onmod.o onmod.o | 1152 | on_subs.o: alloc.o onmod.o onmod.o |
244 | 1157 | onmod.o: precision.o | 1153 | onmod.o: precision.o |
245 | 1158 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o parallel.o | 1154 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o parallel.o |
246 | @@ -1192,8 +1188,8 @@ | |||
247 | 1192 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o | 1188 | print_spin.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
248 | 1193 | print_spin.o: siesta_cml.o sparse_matrices.o | 1189 | print_spin.o: siesta_cml.o sparse_matrices.o |
249 | 1194 | printmatrix.o: alloc.o | 1190 | printmatrix.o: alloc.o |
252 | 1195 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o m_eo.o m_spin.o | 1191 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o m_energies.o |
253 | 1196 | projected_DOS.o: parallel.o precision.o siesta_geom.o siesta_options.o | 1192 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_options.o |
254 | 1197 | projected_DOS.o: sparse_matrices.o sys.o units.o | 1193 | projected_DOS.o: sparse_matrices.o sys.o units.o |
255 | 1198 | propor.o: precision.o sys.o | 1194 | propor.o: precision.o sys.o |
256 | 1199 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 1195 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
257 | @@ -1271,10 +1267,12 @@ | |||
258 | 1271 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 1267 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
259 | 1272 | siesta_dicts.o: siesta_options.o | 1268 | siesta_dicts.o: siesta_options.o |
260 | 1273 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 1269 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
262 | 1274 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 1270 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
263 | 1271 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
264 | 1275 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 1272 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
265 | 1276 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 1273 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
266 | 1277 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 1274 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
267 | 1275 | siesta_end.o: ts_kpoint_scf.o | ||
268 | 1278 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 1276 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
269 | 1279 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 1277 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
270 | 1280 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 1278 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
271 | @@ -1292,15 +1290,16 @@ | |||
272 | 1292 | siesta_geom.o: precision.o | 1290 | siesta_geom.o: precision.o |
273 | 1293 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 1291 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
274 | 1294 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 1292 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
284 | 1295 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 1293 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
285 | 1296 | siesta_init.o: kpoint_scf.o ksvinit.o m_check_walltime.o m_cite.o m_energies.o | 1294 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o |
286 | 1297 | siesta_init.o: m_eo.o m_fixed.o m_forces.o m_iostruct.o m_mpi_utils.o | 1295 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
287 | 1298 | siesta_init.o: m_new_dm.o m_rmaxh.o m_spin.o m_steps.o m_supercell.o m_timer.o | 1296 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
288 | 1299 | siesta_init.o: m_wallclock.o metaforce.o molecularmechanics.o object_debug.o | 1297 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
289 | 1300 | siesta_init.o: parallel.o parallelsubs.o projected_DOS.o siesta_cmlsubs.o | 1298 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
290 | 1301 | siesta_init.o: siesta_dicts.o siesta_geom.o siesta_options.o sparse_matrices.o | 1299 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
291 | 1302 | siesta_init.o: struct_init.o sys.o timer.o timestamp.o ts_init.o units.o | 1300 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
292 | 1303 | siesta_init.o: writewave.o zmatrix.o | 1301 | siesta_init.o: sys.o timer.o timestamp.o ts_init.o units.o writewave.o |
293 | 1302 | siesta_init.o: zmatrix.o | ||
294 | 1304 | siesta_master.o: iopipes.o iosockets.o precision.o sys.o | 1303 | siesta_master.o: iopipes.o iosockets.o precision.o sys.o |
295 | 1305 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 1304 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
296 | 1306 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 1305 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
297 | @@ -1355,8 +1354,8 @@ | |||
298 | 1355 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 1354 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
299 | 1356 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 1355 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
300 | 1357 | ts_init.o: ts_kpoint_scf.o | 1356 | ts_init.o: ts_kpoint_scf.o |
303 | 1358 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 1357 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
304 | 1359 | ts_kpoint_scf.o: precision.o siesta_options.o | 1358 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
305 | 1360 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 1359 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
306 | 1361 | ts_show_regions.o: precision.o units.o | 1360 | ts_show_regions.o: precision.o units.o |
307 | 1362 | typecell.o: precision.o | 1361 | typecell.o: precision.o |
308 | @@ -1444,6 +1443,8 @@ | |||
309 | 1444 | diagmemory.o: memoryinfo.o | 1443 | diagmemory.o: memoryinfo.o |
310 | 1445 | f90sockets.o: fsockets.o | 1444 | f90sockets.o: fsockets.o |
311 | 1446 | fsiesta.o: fsiesta_sockets.o | 1445 | fsiesta.o: fsiesta_sockets.o |
312 | 1446 | kpoint_dos_m.o: kpoint_dos.o | ||
313 | 1447 | kpoint_ldos_m.o: kpoint_ldos.o | ||
314 | 1447 | kpoint_pdos_m.o: kpoint_pdos.o | 1448 | kpoint_pdos_m.o: kpoint_pdos.o |
315 | 1448 | kpoint_scf_m.o: kpoint_scf.o | 1449 | kpoint_scf_m.o: kpoint_scf.o |
316 | 1449 | kpoint_t_m.o: kpoint_t.o | 1450 | kpoint_t_m.o: kpoint_t.o |
317 | 1450 | 1451 | ||
318 | === modified file 'Src/compute_dm.F' | |||
319 | --- Src/compute_dm.F 2018-06-26 13:02:38 +0000 | |||
320 | +++ Src/compute_dm.F 2018-06-28 08:26:38 +0000 | |||
321 | @@ -23,7 +23,7 @@ | |||
322 | 23 | use atomlist, only: qa, lasto, iphorb, iaorb, no_u, no_s, indxuo, | 23 | use atomlist, only: qa, lasto, iphorb, iaorb, no_u, no_s, indxuo, |
323 | 24 | & qtot, Qtots, no_l | 24 | & qtot, Qtots, no_l |
324 | 25 | use sys, only: die, bye | 25 | use sys, only: die, bye |
326 | 26 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | 26 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
327 | 27 | use m_energies, only: Ebs, Ecorrec, Entropy, DE_NEGF | 27 | use m_energies, only: Ebs, Ecorrec, Entropy, DE_NEGF |
328 | 28 | use m_energies, only: Ef, Efs | 28 | use m_energies, only: Ef, Efs |
329 | 29 | use m_rmaxh | 29 | use m_rmaxh |
330 | @@ -179,7 +179,7 @@ | |||
331 | 179 | & numh, listhptr, listh, numh, listhptr, listh, | 179 | & numh, listhptr, listh, numh, listhptr, listh, |
332 | 180 | & H, S, qtot, fixspin, qtots, temp, e1, e2, | 180 | & H, S, qtot, fixspin, qtots, temp, e1, e2, |
333 | 181 | $ xijo, indxuo, gamma_SCF, | 181 | $ xijo, indxuo, gamma_SCF, |
335 | 182 | & kpoints_scf%N, kpoints_scf%k, kpoints_scf%w, | 182 | & kpoint_scf%N, kpoint_scf%k, kpoint_scf%w, |
336 | 183 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, | 183 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, |
337 | 184 | & occtol, iscf, neigwanted) | 184 | & occtol, iscf, neigwanted) |
338 | 185 | Ecorrec = 0.0_dp | 185 | Ecorrec = 0.0_dp |
339 | @@ -214,7 +214,7 @@ | |||
340 | 214 | call zminim(.false., PreviousCallDiagon, iscf, istp, no_l, | 214 | call zminim(.false., PreviousCallDiagon, iscf, istp, no_l, |
341 | 215 | & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, | 215 | & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf, |
342 | 216 | & eta, qtots, no_s, xijo, indxuo, | 216 | & eta, qtots, no_s, xijo, indxuo, |
344 | 217 | & kpoints_scf%N, kpoints_scf%k, kpoints_scf%w, | 217 | & kpoint_scf%N, kpoint_scf%k, kpoint_scf%w, |
345 | 218 | & H, S, H_kin) | 218 | & H, S, H_kin) |
346 | 219 | end if | 219 | end if |
347 | 220 | Ecorrec = 0.0_dp | 220 | Ecorrec = 0.0_dp |
348 | @@ -240,7 +240,7 @@ | |||
349 | 240 | & numh, listhptr, listh, numh, listhptr, listh, | 240 | & numh, listhptr, listh, numh, listhptr, listh, |
350 | 241 | & H, S, qtot, fixspin, qtots, temp, e1, e2, | 241 | & H, S, qtot, fixspin, qtots, temp, e1, e2, |
351 | 242 | $ xijo, indxuo, gamma_SCF, | 242 | $ xijo, indxuo, gamma_SCF, |
353 | 243 | & kpoints_scf%N, kpoints_scf%k, kpoints_scf%w, | 243 | & kpoint_scf%N, kpoint_scf%k, kpoint_scf%w, |
354 | 244 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, | 244 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, |
355 | 245 | & occtol, iscf, neigwanted) | 245 | & occtol, iscf, neigwanted) |
356 | 246 | 246 | ||
357 | 247 | 247 | ||
358 | === modified file 'Src/cranknic_evolk.F90' | |||
359 | --- Src/cranknic_evolk.F90 2018-05-24 19:58:35 +0000 | |||
360 | +++ Src/cranknic_evolk.F90 2018-06-28 08:26:38 +0000 | |||
361 | @@ -32,7 +32,7 @@ | |||
362 | 32 | USE sparse_matrices, ONLY: H, S, numh, listh, listhptr, xijo, Dscf | 32 | USE sparse_matrices, ONLY: H, S, numh, listh, listhptr, xijo, Dscf |
363 | 33 | USE atomlist, ONLY: no_u, no_l, indxuo | 33 | USE atomlist, ONLY: no_u, no_l, indxuo |
364 | 34 | USE m_spin, ONLY: nspin | 34 | USE m_spin, ONLY: nspin |
366 | 35 | USE kpoint_scf_m, ONLY: kpoints_scf | 35 | USE kpoint_scf_m, ONLY: kpoint_scf |
367 | 36 | USE wavefunctions, ONLY: compute_tddm, wavef_ms, complx_0, complx_1 | 36 | USE wavefunctions, ONLY: compute_tddm, wavef_ms, complx_0, complx_1 |
368 | 37 | USE m_energies, ONLY: etot | 37 | USE m_energies, ONLY: etot |
369 | 38 | USE m_eo, ONLY: qo, eo | 38 | USE m_eo, ONLY: qo, eo |
370 | @@ -64,7 +64,7 @@ | |||
371 | 64 | call timer( 'cn_evolk', 1) | 64 | call timer( 'cn_evolk', 1) |
372 | 65 | ! | 65 | ! |
373 | 66 | ! | 66 | ! |
375 | 67 | DO ik = 1,kpoints_scf%N | 67 | DO ik = 1,kpoint_scf%N |
376 | 68 | DO ispin =1,nspin | 68 | DO ispin =1,nspin |
377 | 69 | call m_allocate ( Hauxms, no_u, no_u, m_storage) | 69 | call m_allocate ( Hauxms, no_u, no_u, m_storage) |
378 | 70 | call m_allocate ( Sauxms, no_u, no_u, m_storage) | 70 | call m_allocate ( Sauxms, no_u, no_u, m_storage) |
379 | @@ -76,8 +76,8 @@ | |||
380 | 76 | ind = listhptr(i) + j | 76 | ind = listhptr(i) + j |
381 | 77 | juo = listh(ind) | 77 | juo = listh(ind) |
382 | 78 | jo = indxuo (juo) | 78 | jo = indxuo (juo) |
385 | 79 | kxij = kpoints_scf%k(1,ik)*xijo(1,ind) + kpoints_scf%k(2,ik)*xijo(2,ind) + & | 79 | kxij = kpoint_scf%k(1,ik)*xijo(1,ind) + kpoint_scf%k(2,ik)*xijo(2,ind) + & |
386 | 80 | kpoints_scf%k(3,ik)*xijo(3,ind) | 80 | kpoint_scf%k(3,ik)*xijo(3,ind) |
387 | 81 | ckxij = cos(kxij) | 81 | ckxij = cos(kxij) |
388 | 82 | skxij = -sin(kxij) | 82 | skxij = -sin(kxij) |
389 | 83 | cvar1 = cmplx(H(ind,ispin)*ckxij,H(ind,ispin)*skxij,dp) | 83 | cvar1 = cmplx(H(ind,ispin)*ckxij,H(ind,ispin)*skxij,dp) |
390 | @@ -132,7 +132,7 @@ | |||
391 | 132 | 132 | ||
392 | 133 | USE wavefunctions | 133 | USE wavefunctions |
393 | 134 | USE m_spin, ONLY: nspin | 134 | USE m_spin, ONLY: nspin |
395 | 135 | USE kpoint_scf_m, ONLY: kpoints_scf | 135 | USE kpoint_scf_m, ONLY: kpoint_scf |
396 | 136 | USE cranknic_evolg, ONLY: Uphi | 136 | USE cranknic_evolg, ONLY: Uphi |
397 | 137 | USE atomlist, ONLY: no_u | 137 | USE atomlist, ONLY: no_u |
398 | 138 | USE MatrixSwitch | 138 | USE MatrixSwitch |
399 | @@ -165,14 +165,14 @@ | |||
400 | 165 | ENDIF | 165 | ENDIF |
401 | 166 | 166 | ||
402 | 167 | IF(extrapol_H_tdks) THEN | 167 | IF(extrapol_H_tdks) THEN |
406 | 168 | ALLOCATE(firstimeK(kpoints_scf%N, nspin)) | 168 | ALLOCATE(firstimeK(kpoint_scf%N, nspin)) |
407 | 169 | ALLOCATE(Hsave(kpoints_scf%N, nspin)) | 169 | ALLOCATE(Hsave(kpoint_scf%N, nspin)) |
408 | 170 | DO i=1,kpoints_scf%N | 170 | DO i=1,kpoint_scf%N |
409 | 171 | DO j=1,nspin | 171 | DO j=1,nspin |
410 | 172 | call m_allocate (Hsave(i,j),no_u, no_u, m_storage) | 172 | call m_allocate (Hsave(i,j),no_u, no_u, m_storage) |
411 | 173 | END DO | 173 | END DO |
412 | 174 | END DO | 174 | END DO |
414 | 175 | firstimeK(1:kpoints_scf%N,1:nspin) = .true. | 175 | firstimeK(1:kpoint_scf%N,1:nspin) = .true. |
415 | 176 | END IF | 176 | END IF |
416 | 177 | 177 | ||
417 | 178 | firsttime = .false. | 178 | firsttime = .false. |
418 | 179 | 179 | ||
419 | === modified file 'Src/final_H_f_stress.F' | |||
420 | --- Src/final_H_f_stress.F 2018-06-26 13:02:38 +0000 | |||
421 | +++ Src/final_H_f_stress.F 2018-06-28 08:26:38 +0000 | |||
422 | @@ -68,7 +68,7 @@ | |||
423 | 68 | use sparse_matrices, only: H_2D, S_1D | 68 | use sparse_matrices, only: H_2D, S_1D |
424 | 69 | use files, only : label_length | 69 | use files, only : label_length |
425 | 70 | use m_ts_options, only : TS_HS_save | 70 | use m_ts_options, only : TS_HS_save |
427 | 71 | use ts_kpoint_scf_m, only: ts_kpoints_scf, ts_gamma_scf | 71 | use ts_kpoint_scf_m, only: ts_kpoint_scf, ts_gamma_scf |
428 | 72 | use m_ts_io, only : ts_write_TSHS,fname_TSHS, FC_index | 72 | use m_ts_io, only : ts_write_TSHS,fname_TSHS, FC_index |
429 | 73 | 73 | ||
430 | 74 | #ifdef FINAL_CHECK_HS | 74 | #ifdef FINAL_CHECK_HS |
431 | @@ -333,7 +333,7 @@ | |||
432 | 333 | call ts_write_tshs(fname, .false., not_using_auxcell, | 333 | call ts_write_tshs(fname, .false., not_using_auxcell, |
433 | 334 | & ts_Gamma_scf, | 334 | & ts_Gamma_scf, |
434 | 335 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 335 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
436 | 336 | & ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ, | 336 | & ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ, |
437 | 337 | & xa, lasto, | 337 | & xa, lasto, |
438 | 338 | & H_2D, S_1D, indxuo, | 338 | & H_2D, S_1D, indxuo, |
439 | 339 | & Ef, Qtot, Temp, istep, 0) | 339 | & Ef, Qtot, Temp, istep, 0) |
440 | @@ -353,7 +353,7 @@ | |||
441 | 353 | call ts_write_tshs(fname, .false., | 353 | call ts_write_tshs(fname, .false., |
442 | 354 | & not_using_auxcell, ts_Gamma_scf, | 354 | & not_using_auxcell, ts_Gamma_scf, |
443 | 355 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 355 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
445 | 356 | & ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ, | 356 | & ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ, |
446 | 357 | & xa, lasto, | 357 | & xa, lasto, |
447 | 358 | & H_2D, S_1D, indxuo, | 358 | & H_2D, S_1D, indxuo, |
448 | 359 | & Ef, Qtot, Temp, io_istep, io_ia1) | 359 | & Ef, Qtot, Temp, io_istep, io_ia1) |
449 | @@ -362,7 +362,7 @@ | |||
450 | 362 | call ts_write_tshs(fname, .false., | 362 | call ts_write_tshs(fname, .false., |
451 | 363 | & not_using_auxcell, ts_Gamma_scf, | 363 | & not_using_auxcell, ts_Gamma_scf, |
452 | 364 | & ucell, nsc, isc_off, na_u, no_s, spin%H, | 364 | & ucell, nsc, isc_off, na_u, no_s, spin%H, |
454 | 365 | & ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ, | 365 | & ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ, |
455 | 366 | & xa, lasto, | 366 | & xa, lasto, |
456 | 367 | & H_2D, S_1D, indxuo, | 367 | & H_2D, S_1D, indxuo, |
457 | 368 | & Ef, Qtot, Temp, 0, 0) | 368 | & Ef, Qtot, Temp, 0, 0) |
458 | 369 | 369 | ||
459 | === added file 'Src/kpoint_dos.F90' | |||
460 | --- Src/kpoint_dos.F90 1970-01-01 00:00:00 +0000 | |||
461 | +++ Src/kpoint_dos.F90 2018-06-28 08:26:38 +0000 | |||
462 | @@ -0,0 +1,63 @@ | |||
463 | 1 | ! --- | ||
464 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
465 | 3 | ! This file is distributed under the terms of the | ||
466 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
467 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
468 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
469 | 7 | ! --- | ||
470 | 8 | module kpoint_dos_m | ||
471 | 9 | ! | ||
472 | 10 | ! Contains data structures and routines to deal with the kpoint-grid | ||
473 | 11 | ! for all DOS related quantities, PDOS, LDOS and EIG-DOS. | ||
474 | 12 | ! Other uses (bands, optical, polarization) have their own structures. | ||
475 | 13 | ! | ||
476 | 14 | use precision, only : dp | ||
477 | 15 | |||
478 | 16 | ! The k-point-type | ||
479 | 17 | use kpoint_t_m | ||
480 | 18 | |||
481 | 19 | implicit none | ||
482 | 20 | |||
483 | 21 | public :: setup_kpoint_dos | ||
484 | 22 | public :: reset_kpoint_dos | ||
485 | 23 | public :: kpoints_dos | ||
486 | 24 | public :: gamma_dos | ||
487 | 25 | |||
488 | 26 | private | ||
489 | 27 | |||
490 | 28 | logical, save :: gamma_dos | ||
491 | 29 | type(kpoint_t), save :: kpoints_dos | ||
492 | 30 | |||
493 | 31 | contains | ||
494 | 32 | |||
495 | 33 | subroutine setup_kpoint_dos( ucell ) | ||
496 | 34 | use parallel, only: Node | ||
497 | 35 | use siesta_options, only: writek | ||
498 | 36 | use m_spin, only: TrSym | ||
499 | 37 | |||
500 | 38 | real(dp), intent(in) :: ucell(3,3) | ||
501 | 39 | |||
502 | 40 | ! First try and read the k-points | ||
503 | 41 | call kpoint_read(kpoints_dos, 'DOS', ucell, TrSym) | ||
504 | 42 | |||
505 | 43 | if ( kpoints_dos%method == K_METHOD_NONE ) then | ||
506 | 44 | |||
507 | 45 | ! The user hasn't specified a specific DOS k-point sampling. | ||
508 | 46 | call kpoint_delete(kpoints_dos) | ||
509 | 47 | call kpoint_read(kpoints_dos, '', ucell, TrSym) | ||
510 | 48 | |||
511 | 49 | end if | ||
512 | 50 | |||
513 | 51 | gamma_dos = (kpoints_dos%N == 1 .and. & | ||
514 | 52 | dot_product(kpoints_dos%k(:,1),kpoints_dos%k(:,1)) < 1.0e-20_dp) | ||
515 | 53 | |||
516 | 54 | end subroutine setup_kpoint_dos | ||
517 | 55 | |||
518 | 56 | subroutine reset_kpoint_dos() | ||
519 | 57 | |||
520 | 58 | call kpoint_delete(kpoints_dos) | ||
521 | 59 | gamma_DOS = .true. | ||
522 | 60 | |||
523 | 61 | end subroutine reset_kpoint_dos | ||
524 | 62 | |||
525 | 63 | end module kpoint_dos_m | ||
526 | 0 | 64 | ||
527 | === added file 'Src/kpoint_ldos.F90' | |||
528 | --- Src/kpoint_ldos.F90 1970-01-01 00:00:00 +0000 | |||
529 | +++ Src/kpoint_ldos.F90 2018-06-28 08:26:38 +0000 | |||
530 | @@ -0,0 +1,83 @@ | |||
531 | 1 | ! --- | ||
532 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
533 | 3 | ! This file is distributed under the terms of the | ||
534 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
535 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
536 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
537 | 7 | ! --- | ||
538 | 8 | module kpoint_ldos_m | ||
539 | 9 | ! | ||
540 | 10 | ! Contains data structures and routines to deal with the kpoint-grid | ||
541 | 11 | ! only for the LDOS kgrid. | ||
542 | 12 | ! Other uses (bands, optical, polarization) have their own structures. | ||
543 | 13 | ! | ||
544 | 14 | use precision, only : dp | ||
545 | 15 | |||
546 | 16 | ! The k-point-type | ||
547 | 17 | use kpoint_t_m | ||
548 | 18 | |||
549 | 19 | implicit none | ||
550 | 20 | |||
551 | 21 | public :: setup_kpoint_ldos | ||
552 | 22 | public :: reset_kpoint_ldos | ||
553 | 23 | public :: kpoint_ldos | ||
554 | 24 | public :: gamma_ldos | ||
555 | 25 | |||
556 | 26 | private | ||
557 | 27 | |||
558 | 28 | logical, save :: gamma_ldos | ||
559 | 29 | type(kpoint_t), save :: kpoint_ldos | ||
560 | 30 | |||
561 | 31 | contains | ||
562 | 32 | |||
563 | 33 | subroutine setup_kpoint_ldos( ucell ) | ||
564 | 34 | use parallel, only: Node | ||
565 | 35 | use siesta_options, only: writek | ||
566 | 36 | use m_spin, only: TrSym | ||
567 | 37 | use kpoint_dos_m, only: setup_kpoint_dos, kpoints_dos, gamma_dos | ||
568 | 38 | |||
569 | 39 | real(dp), intent(in) :: ucell(3,3) | ||
570 | 40 | |||
571 | 41 | ! First try and read the k-points | ||
572 | 42 | call kpoint_read(kpoint_ldos, 'LDOS', ucell, TrSym) | ||
573 | 43 | |||
574 | 44 | if ( kpoint_ldos%method == K_METHOD_NONE ) then | ||
575 | 45 | ! Default to the DOS related quantity | ||
576 | 46 | |||
577 | 47 | if ( kpoints_DOS%N == 0 ) & | ||
578 | 48 | call setup_kpoint_dos( ucell ) | ||
579 | 49 | |||
580 | 50 | call kpoint_associate(kpoint_ldos, kpoints_dos) | ||
581 | 51 | gamma_ldos = gamma_dos | ||
582 | 52 | |||
583 | 53 | else | ||
584 | 54 | |||
585 | 55 | gamma_ldos = (kpoint_ldos%N == 1 .and. & | ||
586 | 56 | dot_product(kpoint_ldos%k(:,1),kpoint_ldos%k(:,1)) < 1.0e-20_dp) | ||
587 | 57 | |||
588 | 58 | end if | ||
589 | 59 | |||
590 | 60 | ! Quick-return if non-IO | ||
591 | 61 | if ( Node /= 0 ) return | ||
592 | 62 | |||
593 | 63 | ! Write to XML file | ||
594 | 64 | call kpoint_write_stdout(kpoint_ldos, writek, 'LDOS') | ||
595 | 65 | call kpoint_write_xml(kpoint_ldos, 'LDOS') | ||
596 | 66 | call kpoint_write_file(kpoint_ldos, 'LDOS.KP') | ||
597 | 67 | |||
598 | 68 | end subroutine setup_kpoint_ldos | ||
599 | 69 | |||
600 | 70 | subroutine reset_kpoint_ldos() | ||
601 | 71 | use kpoint_dos_m, only: kpoints_dos | ||
602 | 72 | |||
603 | 73 | if ( kpoint_associated(kpoint_ldos, kpoints_DOS) ) then | ||
604 | 74 | call kpoint_nullify(kpoint_ldos) | ||
605 | 75 | else | ||
606 | 76 | call kpoint_delete(kpoint_ldos) | ||
607 | 77 | end if | ||
608 | 78 | gamma_LDOS = .true. | ||
609 | 79 | |||
610 | 80 | end subroutine reset_kpoint_ldos | ||
611 | 81 | |||
612 | 82 | |||
613 | 83 | end module kpoint_ldos_m | ||
614 | 0 | 84 | ||
615 | === modified file 'Src/kpoint_pdos.F90' | |||
616 | --- Src/kpoint_pdos.F90 2018-05-25 11:12:14 +0000 | |||
617 | +++ Src/kpoint_pdos.F90 2018-06-28 08:26:38 +0000 | |||
618 | @@ -8,7 +8,7 @@ | |||
619 | 8 | module kpoint_pdos_m | 8 | module kpoint_pdos_m |
620 | 9 | ! | 9 | ! |
621 | 10 | ! Contains data structures and routines to deal with the kpoint-grid | 10 | ! Contains data structures and routines to deal with the kpoint-grid |
623 | 11 | ! for the self-consistent calculation | 11 | ! only for the PDOS kgrid. |
624 | 12 | ! Other uses (bands, optical, polarization) have their own structures. | 12 | ! Other uses (bands, optical, polarization) have their own structures. |
625 | 13 | ! | 13 | ! |
626 | 14 | use precision, only : dp | 14 | use precision, only : dp |
627 | @@ -19,13 +19,14 @@ | |||
628 | 19 | implicit none | 19 | implicit none |
629 | 20 | 20 | ||
630 | 21 | public :: setup_kpoint_pdos | 21 | public :: setup_kpoint_pdos |
632 | 22 | public :: kpoints_pdos | 22 | public :: reset_kpoint_pdos |
633 | 23 | public :: kpoint_pdos | ||
634 | 23 | public :: gamma_pdos | 24 | public :: gamma_pdos |
635 | 24 | 25 | ||
636 | 25 | private | 26 | private |
637 | 26 | 27 | ||
638 | 27 | logical, save :: gamma_pdos | 28 | logical, save :: gamma_pdos |
640 | 28 | type(kpoint_t), save :: kpoints_pdos | 29 | type(kpoint_t), save :: kpoint_pdos |
641 | 29 | 30 | ||
642 | 30 | contains | 31 | contains |
643 | 31 | 32 | ||
644 | @@ -33,31 +34,49 @@ | |||
645 | 33 | use parallel, only: Node | 34 | use parallel, only: Node |
646 | 34 | use siesta_options, only: writek | 35 | use siesta_options, only: writek |
647 | 35 | use m_spin, only: TrSym | 36 | use m_spin, only: TrSym |
648 | 37 | use kpoint_dos_m, only: setup_kpoint_dos, kpoints_dos, gamma_dos | ||
649 | 36 | 38 | ||
650 | 37 | real(dp), intent(in) :: ucell(3,3) | 39 | real(dp), intent(in) :: ucell(3,3) |
651 | 38 | 40 | ||
652 | 39 | ! First try and read the k-points | 41 | ! First try and read the k-points |
660 | 40 | call kpoint_read(kpoints_pdos, 'PDOS', ucell, TrSym) | 42 | call kpoint_read(kpoint_pdos, 'PDOS', ucell, TrSym) |
661 | 41 | 43 | ||
662 | 42 | if ( kpoints_pdos%method == K_METHOD_NONE ) then | 44 | if ( kpoint_pdos%method == K_METHOD_NONE ) then |
663 | 43 | 45 | ! Default to the DOS related quantity | |
664 | 44 | ! The user hasn't specified a specific PDOS k-point sampling. | 46 | |
665 | 45 | call kpoint_delete(kpoints_pdos) | 47 | if ( kpoints_DOS%N == 0 ) & |
666 | 46 | call kpoint_read(kpoints_pdos, '', ucell, TrSym) | 48 | call setup_kpoint_dos( ucell ) |
667 | 49 | |||
668 | 50 | call kpoint_associate(kpoint_pdos, kpoints_dos) | ||
669 | 51 | gamma_pdos = gamma_dos | ||
670 | 52 | |||
671 | 53 | else | ||
672 | 54 | |||
673 | 55 | gamma_pdos = (kpoint_pdos%N == 1 .and. & | ||
674 | 56 | dot_product(kpoint_pdos%k(:,1),kpoint_pdos%k(:,1)) < 1.0e-20_dp) | ||
675 | 47 | 57 | ||
676 | 48 | end if | 58 | end if |
681 | 49 | 59 | ||
678 | 50 | gamma_pdos = (kpoints_pdos%N == 1 .and. & | ||
679 | 51 | dot_product(kpoints_pdos%k(:,1),kpoints_pdos%k(:,1)) < 1.0e-20_dp) | ||
680 | 52 | |||
682 | 53 | ! Quick-return if non-IO | 60 | ! Quick-return if non-IO |
683 | 54 | if ( Node /= 0 ) return | 61 | if ( Node /= 0 ) return |
685 | 55 | 62 | ||
686 | 56 | ! Write to XML file | 63 | ! Write to XML file |
691 | 57 | call kpoint_write_stdout(kpoints_pdos, writek, 'PDOS') | 64 | call kpoint_write_stdout(kpoint_pdos, writek, 'PDOS') |
692 | 58 | call kpoint_write_xml(kpoints_pdos, 'PDOS') | 65 | call kpoint_write_xml(kpoint_pdos, 'PDOS') |
693 | 59 | call kpoint_write_file(kpoints_pdos, 'PDOS.KP') | 66 | call kpoint_write_file(kpoint_pdos, 'PDOS.KP') |
694 | 60 | 67 | ||
695 | 61 | end subroutine setup_kpoint_pdos | 68 | end subroutine setup_kpoint_pdos |
696 | 69 | |||
697 | 70 | subroutine reset_kpoint_pdos() | ||
698 | 71 | use kpoint_dos_m, only: kpoints_dos | ||
699 | 72 | |||
700 | 73 | if ( kpoint_associated(kpoint_pdos, kpoints_DOS) ) then | ||
701 | 74 | call kpoint_nullify(kpoint_pdos) | ||
702 | 75 | else | ||
703 | 76 | call kpoint_delete(kpoint_pdos) | ||
704 | 77 | end if | ||
705 | 78 | gamma_PDOS = .true. | ||
706 | 79 | |||
707 | 80 | end subroutine reset_kpoint_pdos | ||
708 | 62 | 81 | ||
709 | 63 | end module kpoint_pdos_m | 82 | end module kpoint_pdos_m |
710 | 64 | 83 | ||
711 | === modified file 'Src/kpoint_scf.F90' | |||
712 | --- Src/kpoint_scf.F90 2018-05-24 19:58:35 +0000 | |||
713 | +++ Src/kpoint_scf.F90 2018-06-28 08:26:38 +0000 | |||
714 | @@ -19,13 +19,14 @@ | |||
715 | 19 | implicit none | 19 | implicit none |
716 | 20 | 20 | ||
717 | 21 | public :: setup_kpoint_scf | 21 | public :: setup_kpoint_scf |
719 | 22 | public :: kpoints_scf | 22 | public :: reset_kpoint_scf |
720 | 23 | public :: kpoint_scf | ||
721 | 23 | public :: gamma_scf | 24 | public :: gamma_scf |
722 | 24 | 25 | ||
723 | 25 | private | 26 | private |
724 | 26 | 27 | ||
725 | 27 | logical, save :: gamma_scf | 28 | logical, save :: gamma_scf |
727 | 28 | type(kpoint_t), save :: kpoints_scf | 29 | type(kpoint_t), save :: kpoint_scf |
728 | 29 | 30 | ||
729 | 30 | contains | 31 | contains |
730 | 31 | 32 | ||
731 | @@ -36,18 +37,25 @@ | |||
732 | 36 | 37 | ||
733 | 37 | real(dp), intent(in) :: ucell(3,3) | 38 | real(dp), intent(in) :: ucell(3,3) |
734 | 38 | 39 | ||
736 | 39 | call kpoint_read(kpoints_scf, '', ucell, TrSym) | 40 | call kpoint_read(kpoint_scf, '', ucell, TrSym) |
737 | 40 | 41 | ||
740 | 41 | gamma_scf = (kpoints_scf%N == 1 .and. & | 42 | gamma_scf = (kpoint_scf%N == 1 .and. & |
741 | 42 | dot_product(kpoints_scf%k(:,1),kpoints_scf%k(:,1)) < 1.0e-20_dp) | 43 | dot_product(kpoint_scf%k(:,1),kpoint_scf%k(:,1)) < 1.0e-20_dp) |
742 | 43 | 44 | ||
743 | 44 | ! Quick-return if non-IO | 45 | ! Quick-return if non-IO |
744 | 45 | if ( Node /= 0 ) return | 46 | if ( Node /= 0 ) return |
745 | 46 | 47 | ||
749 | 47 | call kpoint_write_stdout(kpoints_scf, all=writek) | 48 | call kpoint_write_stdout(kpoint_scf, all=writek) |
750 | 48 | call kpoint_write_xml(kpoints_scf) | 49 | call kpoint_write_xml(kpoint_scf) |
751 | 49 | call kpoint_write_file(kpoints_scf, 'KP') | 50 | call kpoint_write_file(kpoint_scf, 'KP') |
752 | 50 | 51 | ||
753 | 51 | end subroutine setup_kpoint_scf | 52 | end subroutine setup_kpoint_scf |
755 | 52 | 53 | ||
756 | 54 | subroutine reset_kpoint_scf() | ||
757 | 55 | |||
758 | 56 | call kpoint_delete(kpoint_scf) | ||
759 | 57 | gamma_scf = .true. | ||
760 | 58 | |||
761 | 59 | end subroutine reset_kpoint_scf | ||
762 | 60 | |||
763 | 53 | end module kpoint_scf_m | 61 | end module kpoint_scf_m |
764 | 54 | 62 | ||
765 | === removed file 'Src/local_DOS.F' | |||
766 | --- Src/local_DOS.F 2018-06-26 13:02:38 +0000 | |||
767 | +++ Src/local_DOS.F 1970-01-01 00:00:00 +0000 | |||
768 | @@ -1,111 +0,0 @@ | |||
769 | 1 | ! --- | ||
770 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
771 | 3 | ! This file is distributed under the terms of the | ||
772 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
773 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
774 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
775 | 7 | ! --- | ||
776 | 8 | |||
777 | 9 | MODULE m_local_DOS | ||
778 | 10 | private | ||
779 | 11 | public :: local_DOS | ||
780 | 12 | |||
781 | 13 | CONTAINS | ||
782 | 14 | |||
783 | 15 | subroutine local_DOS( ) | ||
784 | 16 | use m_energies | ||
785 | 17 | |||
786 | 18 | use sparse_matrices | ||
787 | 19 | USE siesta_options | ||
788 | 20 | use siesta_geom | ||
789 | 21 | use atomlist, only: indxuo, indxua | ||
790 | 22 | use atomlist, only: qtot, qtots, no_u, no_l | ||
791 | 23 | use atomlist, only: iphorb | ||
792 | 24 | use atomlist, only: datm, no_s, iaorb | ||
793 | 25 | use fdf | ||
794 | 26 | use sys, only: die | ||
795 | 27 | use files, only: slabel ! system label | ||
796 | 28 | use files, only: filesOut_t ! derived type for output file names | ||
797 | 29 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | ||
798 | 30 | use parallel, only: IOnode | ||
799 | 31 | use files, only : label_length | ||
800 | 32 | use m_ntm | ||
801 | 33 | use m_forces, only: fa | ||
802 | 34 | use m_energies, only: Ef, Efs | ||
803 | 35 | use m_eo | ||
804 | 36 | use m_spin, only: nspin | ||
805 | 37 | use m_spin, only: spinor_dim | ||
806 | 38 | use m_diagon, only: diagon | ||
807 | 39 | use m_dhscf, only: dhscf | ||
808 | 40 | implicit none | ||
809 | 41 | |||
810 | 42 | integer :: dummy_iscf = 1 | ||
811 | 43 | |||
812 | 44 | real(dp):: e1 ! Lower bound of energy range | ||
813 | 45 | real(dp):: e2 ! Upper bound of energy range | ||
814 | 46 | |||
815 | 47 | real(dp) :: dummy_str(3,3), dummy_strl(3,3) ! for dhscf call | ||
816 | 48 | real(dp) :: dummy_dipol(3) | ||
817 | 49 | |||
818 | 50 | real(dp) :: factor, g2max, dummy_Entrop | ||
819 | 51 | logical :: genlogic ! Generate local density of states? | ||
820 | 52 | |||
821 | 53 | type(block_fdf) :: bfdf | ||
822 | 54 | type(parsed_line), pointer :: pline | ||
823 | 55 | type(filesOut_t) :: filesOut ! blank output file names | ||
824 | 56 | |||
825 | 57 | #ifdef DEBUG | ||
826 | 58 | call write_debug( ' PRE local_DOS' ) | ||
827 | 59 | #endif | ||
828 | 60 | ! Find local density of states | ||
829 | 61 | genlogic = fdf_block('LocalDensityOfStates',bfdf) | ||
830 | 62 | |||
831 | 63 | if ( genlogic ) then | ||
832 | 64 | |||
833 | 65 | ! Find the desired energy range | ||
834 | 66 | if (.not. fdf_bline(bfdf,pline)) | ||
835 | 67 | . call die('local_DOS: ERROR in LocalDensityOfStates block') | ||
836 | 68 | if (.not. fdf_bmatch(pline,'vvn')) | ||
837 | 69 | . call die("Wrong format in LocalDensityofStates") | ||
838 | 70 | factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' ) | ||
839 | 71 | e1 = fdf_bvalues(pline,1)*factor | ||
840 | 72 | e2 = fdf_bvalues(pline,2)*factor | ||
841 | 73 | |||
842 | 74 | !Find the density matrix for states between e1 and e2 | ||
843 | 75 | if ((isolve .eq. SOLVE_DIAGON) .or. | ||
844 | 76 | . ((isolve .eq. SOLVE_MINIM) .and. | ||
845 | 77 | . minim_calc_eigenvalues)) then | ||
846 | 78 | call diagon(no_s, spinor_dim, no_l, maxnh, maxnh, no_u, | ||
847 | 79 | . numh, listhptr, listh, numh, listhptr, listh, | ||
848 | 80 | . H, S, qtot, fixspin, qtots, temp, e1, e2, | ||
849 | 81 | . xijo, indxuo, gamma_SCF, | ||
850 | 82 | . kpoints_scf%N, kpoints_scf%k, kpoints_scf%w, | ||
851 | 83 | . eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u, | ||
852 | 84 | . occtol, dummy_iscf, neigwanted) | ||
853 | 85 | |||
854 | 86 | !Find the LDOS in the real space mesh | ||
855 | 87 | filesOut%rho = trim(slabel) // '.LDOS' | ||
856 | 88 | g2max = g2cut | ||
857 | 89 | call dhscf( nspin, no_s, iaorb, iphorb, no_l, | ||
858 | 90 | . no_u, na_u, na_s, isa, xa_last, indxua, | ||
859 | 91 | . ntm, 0, 0, 0, filesOut, | ||
860 | 92 | . maxnh, numh, listhptr, listh, Dscf, Datm, maxnh, H, | ||
861 | 93 | . Enaatm, Enascf, Uatm, Uscf, DUscf, DUext, Exc, Dxc, | ||
862 | 94 | . dummy_dipol, dummy_str, fa, dummy_strl ) | ||
863 | 95 | ! next to last argument is dummy here, | ||
864 | 96 | ! as no forces are calculated | ||
865 | 97 | ! todo: make all these optional | ||
866 | 98 | else | ||
867 | 99 | if (IOnode) write(6,*) | ||
868 | 100 | . 'siesta: ERROR: LDOS implemented only with diagon' | ||
869 | 101 | endif | ||
870 | 102 | |||
871 | 103 | endif ! genlogic | ||
872 | 104 | |||
873 | 105 | |||
874 | 106 | #ifdef DEBUG | ||
875 | 107 | call write_debug( ' POS local_DOS' ) | ||
876 | 108 | #endif | ||
877 | 109 | END subroutine local_DOS | ||
878 | 110 | |||
879 | 111 | END module m_local_DOS | ||
880 | 112 | 0 | ||
881 | === added file 'Src/local_DOS.F90' | |||
882 | --- Src/local_DOS.F90 1970-01-01 00:00:00 +0000 | |||
883 | +++ Src/local_DOS.F90 2018-06-28 08:26:38 +0000 | |||
884 | @@ -0,0 +1,176 @@ | |||
885 | 1 | ! --- | ||
886 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
887 | 3 | ! This file is distributed under the terms of the | ||
888 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
889 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
890 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
891 | 7 | ! --- | ||
892 | 8 | |||
893 | 9 | module m_local_DOS | ||
894 | 10 | |||
895 | 11 | implicit none | ||
896 | 12 | private | ||
897 | 13 | |||
898 | 14 | public :: init_local_DOS | ||
899 | 15 | public :: local_DOS | ||
900 | 16 | |||
901 | 17 | contains | ||
902 | 18 | |||
903 | 19 | subroutine init_local_DOS( ucell ) | ||
904 | 20 | |||
905 | 21 | use precision, only: dp | ||
906 | 22 | use siesta_options | ||
907 | 23 | use fdf, only: fdf_block, block_fdf | ||
908 | 24 | use kpoint_ldos_m, only: setup_kpoint_ldos | ||
909 | 25 | use parallel, only: IOnode | ||
910 | 26 | |||
911 | 27 | real(dp), intent(in) :: ucell(3,3) | ||
912 | 28 | type(block_fdf) :: bfdf | ||
913 | 29 | |||
914 | 30 | !-------------------------------------------------------------------------BEGIN | ||
915 | 31 | ! Compute the projected density of states | ||
916 | 32 | do_ldos = fdf_block('LocalDensityOfStates', bfdf) | ||
917 | 33 | if ( .not. do_ldos ) return | ||
918 | 34 | |||
919 | 35 | if ( isolve /= SOLVE_DIAGON ) then | ||
920 | 36 | if (.not.((isolve == SOLVE_MINIM).and. minim_calc_eigenvalues)) then | ||
921 | 37 | if (IONode) then | ||
922 | 38 | write(*,*) 'siesta: ERROR: LDOS implemented only with diagon' | ||
923 | 39 | end if | ||
924 | 40 | do_ldos = .false. | ||
925 | 41 | end if | ||
926 | 42 | end if | ||
927 | 43 | |||
928 | 44 | if ( .not. do_ldos ) return | ||
929 | 45 | |||
930 | 46 | call setup_kpoint_ldos( ucell ) | ||
931 | 47 | |||
932 | 48 | end subroutine init_local_DOS | ||
933 | 49 | |||
934 | 50 | subroutine local_DOS( ) | ||
935 | 51 | |||
936 | 52 | use units, only: eV | ||
937 | 53 | use alloc, only: re_alloc | ||
938 | 54 | use m_energies | ||
939 | 55 | use sparse_matrices | ||
940 | 56 | use siesta_options | ||
941 | 57 | use siesta_geom | ||
942 | 58 | use atomlist, only: indxuo, indxua | ||
943 | 59 | use atomlist, only: qtot, qtots, no_u, no_l | ||
944 | 60 | use atomlist, only: iphorb | ||
945 | 61 | use atomlist, only: datm, no_s, iaorb | ||
946 | 62 | use fdf | ||
947 | 63 | use sys, only: die | ||
948 | 64 | use files, only: slabel ! system label | ||
949 | 65 | use files, only: filesOut_t ! derived type for output file names | ||
950 | 66 | use kpoint_scf_m, only: kpoint_scf | ||
951 | 67 | use kpoint_ldos_m, only: kpoint_ldos, gamma_ldos | ||
952 | 68 | use parallel, only: IOnode | ||
953 | 69 | use files, only : label_length | ||
954 | 70 | use m_ntm | ||
955 | 71 | use m_forces, only: fa | ||
956 | 72 | use m_energies, only: Ef, Efs | ||
957 | 73 | use m_eo | ||
958 | 74 | use m_spin, only: nspin | ||
959 | 75 | use m_spin, only: spinor_dim | ||
960 | 76 | use m_diagon, only: diagon | ||
961 | 77 | use m_dhscf, only: dhscf | ||
962 | 78 | |||
963 | 79 | integer :: dummy_iscf = 1 | ||
964 | 80 | |||
965 | 81 | real(dp):: e1 ! Lower bound of energy range | ||
966 | 82 | real(dp):: e2 ! Upper bound of energy range | ||
967 | 83 | |||
968 | 84 | real(dp) :: dummy_str(3,3), dummy_strl(3,3) ! for dhscf call | ||
969 | 85 | real(dp) :: dummy_dipol(3) | ||
970 | 86 | |||
971 | 87 | real(dp) :: factor, g2max, dummy_Entrop | ||
972 | 88 | |||
973 | 89 | type(block_fdf) :: bfdf | ||
974 | 90 | type(parsed_line), pointer :: pline | ||
975 | 91 | type(filesOut_t) :: filesOut ! blank output file names | ||
976 | 92 | |||
977 | 93 | if ( .not. do_ldos ) return | ||
978 | 94 | |||
979 | 95 | #ifdef DEBUG | ||
980 | 96 | call write_debug( ' PRE local_DOS' ) | ||
981 | 97 | #endif | ||
982 | 98 | |||
983 | 99 | ! Find local density of states | ||
984 | 100 | if ( fdf_block('LocalDensityOfStates',bfdf) ) then | ||
985 | 101 | |||
986 | 102 | ! Find the desired energy range | ||
987 | 103 | if (.not. fdf_bline(bfdf,pline)) & | ||
988 | 104 | call die('local_DOS: ERROR in LocalDensityOfStates block') | ||
989 | 105 | |||
990 | 106 | if ( IONode ) write(*,'(/a)') 'siesta: LDOS info' | ||
991 | 107 | |||
992 | 108 | if ( fdf_bmatch(pline, 'nvvn') ) then | ||
993 | 109 | ! EF e1 e2 unit | ||
994 | 110 | if ( .not. leqi(fdf_bnames(pline,1), 'Ef') ) then | ||
995 | 111 | call die('local_DOS: ERROR in LocalDensityOfStates block, first name *must* be EF or not set') | ||
996 | 112 | end if | ||
997 | 113 | if ( IONode ) & | ||
998 | 114 | write(*,'(a)') 'siesta: Shifting energies with respect to Fermi-level' | ||
999 | 115 | |||
1000 | 116 | factor = fdf_convfac( fdf_bnames(pline,2), 'Ry' ) | ||
1001 | 117 | e1 = fdf_bvalues(pline,1)*factor + Ef | ||
1002 | 118 | e2 = fdf_bvalues(pline,2)*factor + Ef | ||
1003 | 119 | |||
1004 | 120 | else if ( fdf_bmatch(pline, 'vvn') ) then | ||
1005 | 121 | |||
1006 | 122 | factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' ) | ||
1007 | 123 | e1 = fdf_bvalues(pline,1)*factor | ||
1008 | 124 | e2 = fdf_bvalues(pline,2)*factor | ||
1009 | 125 | |||
1010 | 126 | else | ||
1011 | 127 | call die('local_DOS: ERROR in LocalDensityOfStates block!') | ||
1012 | 128 | end if | ||
1013 | 129 | |||
1014 | 130 | if ( IONode ) then | ||
1015 | 131 | write(*,'(a,tr1,f8.3," -- ",f8.3)') 'siesta: E1 -- E2 [eV]:', e1/eV, e2/eV | ||
1016 | 132 | end if | ||
1017 | 133 | |||
1018 | 134 | ! If the k points have been set specifically for the LDOS then use this set | ||
1019 | 135 | if ( kpoint_ldos%N > kpoint_scf%N ) then | ||
1020 | 136 | call re_alloc(eo,1,no_u,1,spinor_dim,1,kpoint_ldos%N,name="eo", & | ||
1021 | 137 | routine="local_dos") | ||
1022 | 138 | call re_alloc(qo,1,no_u,1,spinor_dim,1,kpoint_ldos%N,name="qo", & | ||
1023 | 139 | routine="local_dos") | ||
1024 | 140 | end if | ||
1025 | 141 | |||
1026 | 142 | ! Find the density matrix for states between e1 and e2 | ||
1027 | 143 | call diagon(no_s, spinor_dim, no_l, maxnh, maxnh, no_u, & | ||
1028 | 144 | numh, listhptr, listh, numh, listhptr, listh, & | ||
1029 | 145 | H, S, qtot, fixspin, qtots, temp, e1, e2, & | ||
1030 | 146 | xijo, indxuo, gamma_ldos, & | ||
1031 | 147 | kpoint_ldos%N, kpoint_ldos%k, kpoint_ldos%w, & | ||
1032 | 148 | eo, qo, Dscf, Escf, ef, efs, dummy_Entrop, no_u, & | ||
1033 | 149 | occtol, dummy_iscf, neigwanted) | ||
1034 | 150 | |||
1035 | 151 | ! Find the LDOS in the real space mesh | ||
1036 | 152 | filesOut%rho = trim(slabel) // '.LDOS' | ||
1037 | 153 | g2max = g2cut | ||
1038 | 154 | call dhscf( nspin, no_s, iaorb, iphorb, no_l, & | ||
1039 | 155 | no_u, na_u, na_s, isa, xa_last, indxua, & | ||
1040 | 156 | ntm, 0, 0, 0, filesOut, & | ||
1041 | 157 | maxnh, numh, listhptr, listh, Dscf, Datm, maxnh, H, & | ||
1042 | 158 | Enaatm, Enascf, Uatm, Uscf, DUscf, DUext, Exc, Dxc, & | ||
1043 | 159 | dummy_dipol, dummy_str, fa, dummy_strl ) | ||
1044 | 160 | |||
1045 | 161 | ! next to last argument is dummy here, | ||
1046 | 162 | ! as no forces are calculated | ||
1047 | 163 | ! todo: make all these optional | ||
1048 | 164 | |||
1049 | 165 | else | ||
1050 | 166 | |||
1051 | 167 | call die('LDOS: something went terribly wrong') | ||
1052 | 168 | |||
1053 | 169 | end if | ||
1054 | 170 | |||
1055 | 171 | #ifdef DEBUG | ||
1056 | 172 | call write_debug( ' POS local_DOS' ) | ||
1057 | 173 | #endif | ||
1058 | 174 | end subroutine local_DOS | ||
1059 | 175 | |||
1060 | 176 | end module m_local_DOS | ||
1061 | 0 | 177 | ||
1062 | === modified file 'Src/m_initwf.F90' | |||
1063 | --- Src/m_initwf.F90 2018-06-26 13:02:38 +0000 | |||
1064 | +++ Src/m_initwf.F90 2018-06-28 08:26:38 +0000 | |||
1065 | @@ -76,7 +76,7 @@ | |||
1066 | 76 | use fdf | 76 | use fdf |
1067 | 77 | use densematrix, only : Haux, Saux, psi | 77 | use densematrix, only : Haux, Saux, psi |
1068 | 78 | use sparse_matrices, only : maxnh | 78 | use sparse_matrices, only : maxnh |
1070 | 79 | use kpoint_scf_m, only : kpoints_scf, gamma_scf | 79 | use kpoint_scf_m, only : kpoint_scf, gamma_scf |
1071 | 80 | use atomlist, only : no_s, no_l, no_u, qtot, indxuo | 80 | use atomlist, only : no_s, no_l, no_u, qtot, indxuo |
1072 | 81 | use m_spin, only : nspin | 81 | use m_spin, only : nspin |
1073 | 82 | use alloc | 82 | use alloc |
1074 | @@ -161,10 +161,10 @@ | |||
1075 | 161 | call re_alloc(psi,1,npsi,name='psi',routine='initwf') | 161 | call re_alloc(psi,1,npsi,name='psi',routine='initwf') |
1076 | 162 | allocate(muo(nuo),stat=mem_stat) | 162 | allocate(muo(nuo),stat=mem_stat) |
1077 | 163 | call memory('A','I',nuo,'initwf',stat=mem_stat) | 163 | call memory('A','I',nuo,'initwf',stat=mem_stat) |
1082 | 164 | allocate(nocck(kpoints_scf%N,nspin),stat=mem_stat) | 164 | allocate(nocck(kpoint_scf%N,nspin),stat=mem_stat) |
1083 | 165 | call memory('A','I',kpoints_scf%N*nspin,'initwf',stat=mem_stat) | 165 | call memory('A','I',kpoint_scf%N*nspin,'initwf',stat=mem_stat) |
1084 | 166 | allocate(occup(no_u,nspin,kpoints_scf%N),stat=mem_stat) | 166 | allocate(occup(no_u,nspin,kpoint_scf%N),stat=mem_stat) |
1085 | 167 | call memory('A','L',nuo*kpoints_scf%N*nspin,'initwf',stat=mem_stat) | 167 | call memory('A','L',nuo*kpoint_scf%N*nspin,'initwf',stat=mem_stat) |
1086 | 168 | ! Check indxuo ....................................................... | 168 | ! Check indxuo ....................................................... |
1087 | 169 | do iuo = 1,nuo | 169 | do iuo = 1,nuo |
1088 | 170 | muo(iuo) = 0 | 170 | muo(iuo) = 0 |
1089 | @@ -197,7 +197,7 @@ | |||
1090 | 197 | ! evolved by integrating TDKS equations. ! | 197 | ! evolved by integrating TDKS equations. ! |
1091 | 198 | ! ............................................................................! | 198 | ! ............................................................................! |
1092 | 199 | temp=1.0d-6 | 199 | temp=1.0d-6 |
1094 | 200 | call fermid( nspin, nspin, kpoints_scf%N, kpoints_scf%w, no_u, no_u, eo, & | 200 | call fermid( nspin, nspin, kpoint_scf%N, kpoint_scf%w, no_u, no_u, eo, & |
1095 | 201 | temp, qtot, qo, ef, entrp ) | 201 | temp, qtot, qo, ef, entrp ) |
1096 | 202 | nocc(1) = 0 | 202 | nocc(1) = 0 |
1097 | 203 | nocc(2) = 0 | 203 | nocc(2) = 0 |
1098 | @@ -205,26 +205,26 @@ | |||
1099 | 205 | degen= .false. | 205 | degen= .false. |
1100 | 206 | ! | 206 | ! |
1101 | 207 | ! | 207 | ! |
1103 | 208 | do ik=1,kpoints_scf%N | 208 | do ik=1,kpoint_scf%N |
1104 | 209 | do ispin=1,nspin | 209 | do ispin=1,nspin |
1105 | 210 | nocck(ik,ispin)=0 | 210 | nocck(ik,ispin)=0 |
1106 | 211 | do io=1,no_u | 211 | do io=1,no_u |
1107 | 212 | occup(io,ispin,ik)=.false. | 212 | occup(io,ispin,ik)=.false. |
1110 | 213 | if(dabs(qo(io,ispin,ik)-2.0d0*kpoints_scf%w(ik)/nspin).le. & | 213 | if(dabs(qo(io,ispin,ik)-2.0d0*kpoint_scf%w(ik)/nspin).le. & |
1111 | 214 | 1.0d-2*dabs(2.0d0**kpoints_scf%w(ik)/nspin)) then | 214 | 1.0d-2*dabs(2.0d0**kpoint_scf%w(ik)/nspin)) then |
1112 | 215 | nocc(ispin)=nocc(ispin)+1 | 215 | nocc(ispin)=nocc(ispin)+1 |
1113 | 216 | nocck(ik,ispin)=nocck(ik,ispin)+1 | 216 | nocck(ik,ispin)=nocck(ik,ispin)+1 |
1114 | 217 | ! Accounting the number of electrons corresponding the states being marked | 217 | ! Accounting the number of electrons corresponding the states being marked |
1115 | 218 | ! as occupied. | 218 | ! as occupied. |
1117 | 219 | nelect=nelect+dabs(2.0d0*kpoints_scf%w(ik)/nspin) | 219 | nelect=nelect+dabs(2.0d0*kpoint_scf%w(ik)/nspin) |
1118 | 220 | occup(io,ispin,ik)=.true. | 220 | occup(io,ispin,ik)=.true. |
1119 | 221 | else | 221 | else |
1121 | 222 | if ( dabs( qo(io,ispin,ik)) .gt.1.0d-2*dabs(2.0d0*kpoints_scf%w(ik)/nspin)) then | 222 | if ( dabs( qo(io,ispin,ik)) .gt.1.0d-2*dabs(2.0d0*kpoint_scf%w(ik)/nspin)) then |
1122 | 223 | IF (Node .eq. 0) THEN | 223 | IF (Node .eq. 0) THEN |
1123 | 224 | IF(.not. degen) write(6,fmt="(/,a,tr3,a,tr3,a,tr3,a)") "initwf:","ik", & | 224 | IF(.not. degen) write(6,fmt="(/,a,tr3,a,tr3,a,tr3,a)") "initwf:","ik", & |
1124 | 225 | "occupancy","maximum occupancy" | 225 | "occupancy","maximum occupancy" |
1125 | 226 | write(6,"(tr2,I10,tr3,f8.6,tr4,f8.6)") ik, qo(io,ispin,ik), & | 226 | write(6,"(tr2,I10,tr3,f8.6,tr4,f8.6)") ik, qo(io,ispin,ik), & |
1127 | 227 | 2.0d0*kpoints_scf%w(ik)/nspin | 227 | 2.0d0*kpoint_scf%w(ik)/nspin |
1128 | 228 | END IF | 228 | END IF |
1129 | 229 | degen = .true. | 229 | degen = .true. |
1130 | 230 | end if | 230 | end if |
1131 | @@ -257,8 +257,8 @@ | |||
1132 | 257 | #else | 257 | #else |
1133 | 258 | m_storage='szden' | 258 | m_storage='szden' |
1134 | 259 | #endif | 259 | #endif |
1137 | 260 | allocate(wavef_ms(1:kpoints_scf%N,1:nspin)) ! allocate (nkpnt*npsin) matrices inside wavef_ms | 260 | allocate(wavef_ms(1:kpoint_scf%N,1:nspin)) ! allocate (nkpnt*npsin) matrices inside wavef_ms |
1138 | 261 | do i=1,kpoints_scf%N !for every value of nkpnt and nspin, allocate a matrix of size (no_u x nocck(i,j)) | 261 | do i=1,kpoint_scf%N !for every value of nkpnt and nspin, allocate a matrix of size (no_u x nocck(i,j)) |
1139 | 262 | do j=1,nspin | 262 | do j=1,nspin |
1140 | 263 | call m_allocate(wavef_ms(i,j),no_u,nocck(i,j),m_storage) | 263 | call m_allocate(wavef_ms(i,j),no_u,nocck(i,j),m_storage) |
1141 | 264 | end do | 264 | end do |
1142 | @@ -269,7 +269,7 @@ | |||
1143 | 269 | Haux, Saux, psi, no_u, occup) | 269 | Haux, Saux, psi, no_u, occup) |
1144 | 270 | else if (nspin.le.2 .and. .not.gamma_scf) then | 270 | else if (nspin.le.2 .and. .not.gamma_scf) then |
1145 | 271 | call diagkiwf( nspin, nuo, no_s, nspin, no_l, maxnh, & | 271 | call diagkiwf( nspin, nuo, no_s, nspin, no_l, maxnh, & |
1147 | 272 | no_u, indxuo, kpoints_scf%N, kpoints_scf%k, Haux, Saux, & | 272 | no_u, indxuo, kpoint_scf%N, kpoint_scf%k, Haux, Saux, & |
1148 | 273 | psi, no_u, occup) | 273 | psi, no_u, occup) |
1149 | 274 | else | 274 | else |
1150 | 275 | call die('initwf: ERROR: non-collinear spin options for TDDFT not yet implemented') | 275 | call die('initwf: ERROR: non-collinear spin options for TDDFT not yet implemented') |
1151 | @@ -277,7 +277,7 @@ | |||
1152 | 277 | ! Write/save wavefunction in .TDWF file to use for TDDFT calculation. | 277 | ! Write/save wavefunction in .TDWF file to use for TDDFT calculation. |
1153 | 278 | IF (Node .eq. 0) WRITE(6,'(a)') 'initwf: Saving wavefunctions & | 278 | IF (Node .eq. 0) WRITE(6,'(a)') 'initwf: Saving wavefunctions & |
1154 | 279 | &in <systemlabel>.TDWF file.' | 279 | &in <systemlabel>.TDWF file.' |
1156 | 280 | call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin) | 280 | call iowavef('write',wavef_ms,no_u,kpoint_scf%N,nspin) |
1157 | 281 | ! Free local arrays | 281 | ! Free local arrays |
1158 | 282 | call memory('D','I',size(muo),'initwf',stat=mem_stat) | 282 | call memory('D','I',size(muo),'initwf',stat=mem_stat) |
1159 | 283 | deallocate(muo,stat=mem_stat) | 283 | deallocate(muo,stat=mem_stat) |
1160 | 284 | 284 | ||
1161 | === modified file 'Src/m_ncdf_siesta.F90' | |||
1162 | --- Src/m_ncdf_siesta.F90 2018-06-26 13:02:38 +0000 | |||
1163 | +++ Src/m_ncdf_siesta.F90 2018-06-28 08:26:38 +0000 | |||
1164 | @@ -490,12 +490,12 @@ | |||
1165 | 490 | 490 | ||
1166 | 491 | subroutine cdf_save_settings(fname) | 491 | subroutine cdf_save_settings(fname) |
1167 | 492 | 492 | ||
1169 | 493 | use kpoint_scf_m, only: kpoints_scf | 493 | use kpoint_scf_m, only: kpoint_scf |
1170 | 494 | use siesta_options, only: cdf_w_parallel | 494 | use siesta_options, only: cdf_w_parallel |
1171 | 495 | use siesta_options, only: dDtol, dHtol, charnet, wmix, temp, g2cut | 495 | use siesta_options, only: dDtol, dHtol, charnet, wmix, temp, g2cut |
1172 | 496 | use siesta_options, only: isolve | 496 | use siesta_options, only: isolve |
1173 | 497 | use siesta_options, only: SOLVE_DIAGON, SOLVE_ORDERN, SOLVE_TRANSI | 497 | use siesta_options, only: SOLVE_DIAGON, SOLVE_ORDERN, SOLVE_TRANSI |
1175 | 498 | use ts_kpoint_scf_m, only: ts_kpoints_scf | 498 | use ts_kpoint_scf_m, only: ts_kpoint_scf |
1176 | 499 | 499 | ||
1177 | 500 | character(len=*), intent(in) :: fname | 500 | character(len=*), intent(in) :: fname |
1178 | 501 | 501 | ||
1179 | @@ -508,8 +508,8 @@ | |||
1180 | 508 | call ncdf_open_grp(ncdf,'SETTINGS',grp) | 508 | call ncdf_open_grp(ncdf,'SETTINGS',grp) |
1181 | 509 | 509 | ||
1182 | 510 | ! Save settings | 510 | ! Save settings |
1185 | 511 | call ncdf_put_var(grp,'BZ',kpoints_scf%k_cell) | 511 | call ncdf_put_var(grp,'BZ',kpoint_scf%k_cell) |
1186 | 512 | call ncdf_put_var(grp,'BZ_displ',kpoints_scf%k_displ) | 512 | call ncdf_put_var(grp,'BZ_displ',kpoint_scf%k_displ) |
1187 | 513 | call ncdf_put_var(grp,'DMTolerance',dDtol) | 513 | call ncdf_put_var(grp,'DMTolerance',dDtol) |
1188 | 514 | call ncdf_put_var(grp,'HTolerance',dHtol) | 514 | call ncdf_put_var(grp,'HTolerance',dHtol) |
1189 | 515 | call ncdf_put_var(grp,'NetCharge',charnet) | 515 | call ncdf_put_var(grp,'NetCharge',charnet) |
1190 | @@ -523,8 +523,8 @@ | |||
1191 | 523 | if ( isolve == SOLVE_TRANSI ) then | 523 | if ( isolve == SOLVE_TRANSI ) then |
1192 | 524 | call ncdf_open_grp(ncdf,'TRANSIESTA',grp) | 524 | call ncdf_open_grp(ncdf,'TRANSIESTA',grp) |
1193 | 525 | 525 | ||
1196 | 526 | call ncdf_put_var(grp,'BZ',ts_kpoints_scf%k_cell) | 526 | call ncdf_put_var(grp,'BZ',ts_kpoint_scf%k_cell) |
1197 | 527 | call ncdf_put_var(grp,'BZ_displ',ts_kpoints_scf%k_displ) | 527 | call ncdf_put_var(grp,'BZ_displ',ts_kpoint_scf%k_displ) |
1198 | 528 | 528 | ||
1199 | 529 | end if | 529 | end if |
1200 | 530 | 530 | ||
1201 | 531 | 531 | ||
1202 | === modified file 'Src/m_transiesta.F90' | |||
1203 | --- Src/m_transiesta.F90 2018-06-26 13:02:38 +0000 | |||
1204 | +++ Src/m_transiesta.F90 2018-06-28 08:26:38 +0000 | |||
1205 | @@ -58,7 +58,7 @@ | |||
1206 | 58 | use class_OrbitalDistribution | 58 | use class_OrbitalDistribution |
1207 | 59 | use class_Sparsity | 59 | use class_Sparsity |
1208 | 60 | 60 | ||
1210 | 61 | use ts_kpoint_scf_m, only : ts_kpoints_scf, ts_gamma_scf | 61 | use ts_kpoint_scf_m, only : ts_kpoint_scf, ts_gamma_scf |
1211 | 62 | 62 | ||
1212 | 63 | use m_ts_electype | 63 | use m_ts_electype |
1213 | 64 | 64 | ||
1214 | @@ -588,7 +588,7 @@ | |||
1215 | 588 | end if | 588 | end if |
1216 | 589 | 589 | ||
1217 | 590 | if ( Elecs(iEl)%out_of_core ) then | 590 | if ( Elecs(iEl)%out_of_core ) then |
1219 | 591 | call read_Green(uGF(iEl),Elecs(iEl), ts_kpoints_scf%N, NEn ) | 591 | call read_Green(uGF(iEl),Elecs(iEl), ts_kpoint_scf%N, NEn ) |
1220 | 592 | end if | 592 | end if |
1221 | 593 | 593 | ||
1222 | 594 | end do | 594 | end do |
1223 | 595 | 595 | ||
1224 | === modified file 'Src/m_ts_fullk.F90' | |||
1225 | --- Src/m_ts_fullk.F90 2018-05-24 19:58:35 +0000 | |||
1226 | +++ Src/m_ts_fullk.F90 2018-06-28 08:26:38 +0000 | |||
1227 | @@ -96,7 +96,7 @@ | |||
1228 | 96 | ! Self-energy expansion | 96 | ! Self-energy expansion |
1229 | 97 | use m_ts_elec_se | 97 | use m_ts_elec_se |
1230 | 98 | 98 | ||
1232 | 99 | use ts_kpoint_scf_m, only : ts_kpoints_scf | 99 | use ts_kpoint_scf_m, only : ts_kpoint_scf |
1233 | 100 | 100 | ||
1234 | 101 | use m_ts_options, only : Calc_Forces | 101 | use m_ts_options, only : Calc_Forces |
1235 | 102 | use m_ts_options, only : N_mu, mus | 102 | use m_ts_options, only : N_mu, mus |
1236 | @@ -282,7 +282,7 @@ | |||
1237 | 282 | end if | 282 | end if |
1238 | 283 | 283 | ||
1239 | 284 | ! start the itterators | 284 | ! start the itterators |
1241 | 285 | call itt_init (SpKp,end1=nspin,end2=ts_kpoints_scf%N) | 285 | call itt_init (SpKp,end1=nspin,end2=ts_kpoint_scf%N) |
1242 | 286 | ! point to the index iterators | 286 | ! point to the index iterators |
1243 | 287 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) | 287 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) |
1244 | 288 | 288 | ||
1245 | @@ -300,10 +300,10 @@ | |||
1246 | 300 | end if | 300 | end if |
1247 | 301 | 301 | ||
1248 | 302 | ! Include spin factor and 1/(2\pi) | 302 | ! Include spin factor and 1/(2\pi) |
1250 | 303 | kpt(:) = ts_kpoints_scf%k(:,ikpt) | 303 | kpt(:) = ts_kpoint_scf%k(:,ikpt) |
1251 | 304 | ! create the k-point in reciprocal space | 304 | ! create the k-point in reciprocal space |
1252 | 305 | call kpoint_convert(ucell,kpt,bkpt,1) | 305 | call kpoint_convert(ucell,kpt,bkpt,1) |
1254 | 306 | kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt) | 306 | kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt) |
1255 | 307 | if ( nspin == 1 ) kw = kw * 2._dp | 307 | if ( nspin == 1 ) kw = kw * 2._dp |
1256 | 308 | 308 | ||
1257 | 309 | #ifdef TRANSIESTA_TIMING | 309 | #ifdef TRANSIESTA_TIMING |
1258 | 310 | 310 | ||
1259 | === modified file 'Src/m_ts_mumpsk.F90' | |||
1260 | --- Src/m_ts_mumpsk.F90 2018-05-24 19:58:35 +0000 | |||
1261 | +++ Src/m_ts_mumpsk.F90 2018-06-28 08:26:38 +0000 | |||
1262 | @@ -66,7 +66,7 @@ | |||
1263 | 66 | ! Self-energy expansion | 66 | ! Self-energy expansion |
1264 | 67 | use m_ts_elec_se | 67 | use m_ts_elec_se |
1265 | 68 | 68 | ||
1267 | 69 | use ts_kpoint_scf_m, only : ts_kpoints_scf | 69 | use ts_kpoint_scf_m, only : ts_kpoint_scf |
1268 | 70 | 70 | ||
1269 | 71 | use m_ts_options, only : Calc_Forces | 71 | use m_ts_options, only : Calc_Forces |
1270 | 72 | use m_ts_options, only : N_mu, mus | 72 | use m_ts_options, only : N_mu, mus |
1271 | @@ -236,7 +236,7 @@ | |||
1272 | 236 | end if | 236 | end if |
1273 | 237 | 237 | ||
1274 | 238 | ! start the itterators | 238 | ! start the itterators |
1276 | 239 | call itt_init (SpKp,end1=nspin,end2=ts_kpoints_scf%N) | 239 | call itt_init (SpKp,end1=nspin,end2=ts_kpoint_scf%N) |
1277 | 240 | ! point to the index iterators | 240 | ! point to the index iterators |
1278 | 241 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) | 241 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) |
1279 | 242 | 242 | ||
1280 | @@ -252,10 +252,10 @@ | |||
1281 | 252 | end if | 252 | end if |
1282 | 253 | 253 | ||
1283 | 254 | ! Include spin factor and 1/(2\pi) | 254 | ! Include spin factor and 1/(2\pi) |
1285 | 255 | kpt(:) = ts_kpoints_scf%k(:,ikpt) | 255 | kpt(:) = ts_kpoint_scf%k(:,ikpt) |
1286 | 256 | ! create the k-point in reciprocal space | 256 | ! create the k-point in reciprocal space |
1287 | 257 | call kpoint_convert(ucell,kpt,bkpt,1) | 257 | call kpoint_convert(ucell,kpt,bkpt,1) |
1289 | 258 | kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt) | 258 | kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt) |
1290 | 259 | if ( nspin == 1 ) kw = kw * 2._dp | 259 | if ( nspin == 1 ) kw = kw * 2._dp |
1291 | 260 | 260 | ||
1292 | 261 | write(mum%ICNTL(1),'(/,a,i0,a,3(tr1,g10.4),/)') & | 261 | write(mum%ICNTL(1),'(/,a,i0,a,3(tr1,g10.4),/)') & |
1293 | 262 | 262 | ||
1294 | === modified file 'Src/m_ts_trik.F90' | |||
1295 | --- Src/m_ts_trik.F90 2018-05-24 19:58:35 +0000 | |||
1296 | +++ Src/m_ts_trik.F90 2018-06-28 08:26:38 +0000 | |||
1297 | @@ -72,7 +72,7 @@ | |||
1298 | 72 | ! Self-energy expansion | 72 | ! Self-energy expansion |
1299 | 73 | use m_ts_elec_se | 73 | use m_ts_elec_se |
1300 | 74 | 74 | ||
1302 | 75 | use ts_kpoint_scf_m, only : ts_kpoints_scf | 75 | use ts_kpoint_scf_m, only : ts_kpoint_scf |
1303 | 76 | 76 | ||
1304 | 77 | use m_ts_options, only : Calc_Forces | 77 | use m_ts_options, only : Calc_Forces |
1305 | 78 | use m_ts_options, only : N_mu, mus | 78 | use m_ts_options, only : N_mu, mus |
1306 | @@ -298,7 +298,7 @@ | |||
1307 | 298 | 298 | ||
1308 | 299 | 299 | ||
1309 | 300 | ! start the itterators | 300 | ! start the itterators |
1311 | 301 | call itt_init (SpKp,end1=nspin,end2=ts_kpoints_scf%N) | 301 | call itt_init (SpKp,end1=nspin,end2=ts_kpoint_scf%N) |
1312 | 302 | ! point to the index iterators | 302 | ! point to the index iterators |
1313 | 303 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) | 303 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) |
1314 | 304 | 304 | ||
1315 | @@ -311,10 +311,10 @@ | |||
1316 | 311 | end if | 311 | end if |
1317 | 312 | 312 | ||
1318 | 313 | ! Include spin factor and 1/(2\pi) | 313 | ! Include spin factor and 1/(2\pi) |
1320 | 314 | kpt(:) = ts_kpoints_scf%k(:,ikpt) | 314 | kpt(:) = ts_kpoint_scf%k(:,ikpt) |
1321 | 315 | ! create the k-point in reciprocal space | 315 | ! create the k-point in reciprocal space |
1322 | 316 | call kpoint_convert(ucell,kpt,bkpt,1) | 316 | call kpoint_convert(ucell,kpt,bkpt,1) |
1324 | 317 | kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt) | 317 | kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt) |
1325 | 318 | if ( nspin == 1 ) kw = kw * 2._dp | 318 | if ( nspin == 1 ) kw = kw * 2._dp |
1326 | 319 | 319 | ||
1327 | 320 | #ifdef TRANSIESTA_TIMING | 320 | #ifdef TRANSIESTA_TIMING |
1328 | @@ -685,7 +685,7 @@ | |||
1329 | 685 | ! Self-energy expansion | 685 | ! Self-energy expansion |
1330 | 686 | use m_ts_elec_se | 686 | use m_ts_elec_se |
1331 | 687 | 687 | ||
1333 | 688 | use ts_kpoint_scf_m, only : ts_kpoints_scf | 688 | use ts_kpoint_scf_m, only : ts_kpoint_scf |
1334 | 689 | 689 | ||
1335 | 690 | use m_ts_sparse, only : ts_sp_uc, tsup_sp_uc | 690 | use m_ts_sparse, only : ts_sp_uc, tsup_sp_uc |
1336 | 691 | use m_ts_sparse, only : ltsup_sp_sc, sc_off | 691 | use m_ts_sparse, only : ltsup_sp_sc, sc_off |
1337 | @@ -811,15 +811,15 @@ | |||
1338 | 811 | zDM => val(spuDM) | 811 | zDM => val(spuDM) |
1339 | 812 | call newdSpData2D(ltsup_sp_sc,1, sp_dist,spDM ,name='TS spDM') | 812 | call newdSpData2D(ltsup_sp_sc,1, sp_dist,spDM ,name='TS spDM') |
1340 | 813 | 813 | ||
1342 | 814 | call itt_init (SpKp,end1=nspin,end2=ts_kpoints_scf%N) | 814 | call itt_init (SpKp,end1=nspin,end2=ts_kpoint_scf%N) |
1343 | 815 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) | 815 | call itt_attach(SpKp,cur1=ispin,cur2=ikpt) |
1344 | 816 | 816 | ||
1345 | 817 | call init_val(spDM) | 817 | call init_val(spDM) |
1346 | 818 | do while ( .not. itt_step(SpKp) ) | 818 | do while ( .not. itt_step(SpKp) ) |
1347 | 819 | 819 | ||
1349 | 820 | kpt(:) = ts_kpoints_scf%k(:,ikpt) | 820 | kpt(:) = ts_kpoint_scf%k(:,ikpt) |
1350 | 821 | call kpoint_convert(ucell,kpt,bkpt,1) | 821 | call kpoint_convert(ucell,kpt,bkpt,1) |
1352 | 822 | kw = 0.5_dp / Pi * ts_kpoints_scf%w(ikpt) | 822 | kw = 0.5_dp / Pi * ts_kpoint_scf%w(ikpt) |
1353 | 823 | if ( nspin == 1 ) kw = kw * 2._dp | 823 | if ( nspin == 1 ) kw = kw * 2._dp |
1354 | 824 | 824 | ||
1355 | 825 | #ifdef TRANSIESTA_TIMING | 825 | #ifdef TRANSIESTA_TIMING |
1356 | 826 | 826 | ||
1357 | === modified file 'Src/post_scf_work.F' | |||
1358 | --- Src/post_scf_work.F 2018-06-26 13:02:38 +0000 | |||
1359 | +++ Src/post_scf_work.F 2018-06-28 08:26:38 +0000 | |||
1360 | @@ -40,7 +40,7 @@ | |||
1361 | 40 | use m_steps, only : istp, inicoor | 40 | use m_steps, only : istp, inicoor |
1362 | 41 | use m_compute_dm, only : PreviousCallDiagon | 41 | use m_compute_dm, only : PreviousCallDiagon |
1363 | 42 | use m_eo | 42 | use m_eo |
1365 | 43 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | 43 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
1366 | 44 | implicit none | 44 | implicit none |
1367 | 45 | 45 | ||
1368 | 46 | ! MD-step, SCF-step | 46 | ! MD-step, SCF-step |
1369 | @@ -77,7 +77,7 @@ | |||
1370 | 77 | & numh, listhptr, listh, numh, listhptr, listh, | 77 | & numh, listhptr, listh, numh, listhptr, listh, |
1371 | 78 | & 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, |
1372 | 79 | & xijo, indxuo, gamma_SCF, | 79 | & xijo, indxuo, gamma_SCF, |
1374 | 80 | & kpoints_scf%N, kpoints_scf%k, kpoints_scf%w, | 80 | & kpoint_scf%N, kpoint_scf%k, kpoint_scf%w, |
1375 | 81 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, | 81 | & eo, qo, Dscf, Escf, ef, efs, Entropy, no_u, |
1376 | 82 | & occtol, iscf, neigwanted) | 82 | & occtol, iscf, neigwanted) |
1377 | 83 | Ecorrec = 0.0_dp | 83 | Ecorrec = 0.0_dp |
1378 | @@ -91,7 +91,7 @@ | |||
1379 | 91 | call zminim(.true., .false., iscf, istp, no_l, nspin, no_u, | 91 | call zminim(.true., .false., iscf, istp, no_l, nspin, no_u, |
1380 | 92 | & maxnh, numh, listhptr, listh, Escf, eta, qtots, | 92 | & maxnh, numh, listhptr, listh, Escf, eta, qtots, |
1381 | 93 | & no_s, xijo, indxuo, | 93 | & no_s, xijo, indxuo, |
1383 | 94 | & kpoints_scf%N, kpoints_scf%k, kpoints_scf%w) | 94 | & kpoint_scf%N, kpoint_scf%k, kpoint_scf%w) |
1384 | 95 | end if | 95 | end if |
1385 | 96 | endif | 96 | endif |
1386 | 97 | endif | 97 | endif |
1387 | 98 | 98 | ||
1388 | === removed file 'Src/projected_DOS.F' | |||
1389 | --- Src/projected_DOS.F 2018-06-26 13:02:38 +0000 | |||
1390 | +++ Src/projected_DOS.F 1970-01-01 00:00:00 +0000 | |||
1391 | @@ -1,127 +0,0 @@ | |||
1392 | 1 | ! --- | ||
1393 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
1394 | 3 | ! This file is distributed under the terms of the | ||
1395 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
1396 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
1397 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
1398 | 7 | ! --- | ||
1399 | 8 | module m_projected_DOS | ||
1400 | 9 | |||
1401 | 10 | use precision | ||
1402 | 11 | |||
1403 | 12 | implicit none | ||
1404 | 13 | |||
1405 | 14 | private | ||
1406 | 15 | |||
1407 | 16 | public :: init_projected_DOS, projected_DOS | ||
1408 | 17 | |||
1409 | 18 | CONTAINS | ||
1410 | 19 | |||
1411 | 20 | subroutine init_projected_DOS() | ||
1412 | 21 | |||
1413 | 22 | USE siesta_options | ||
1414 | 23 | use fdf, only: fdf_block, block_fdf | ||
1415 | 24 | ! This is to get the reference kpoints in case PDOS.kgrid* has not | ||
1416 | 25 | ! been specified | ||
1417 | 26 | use kpoint_pdos_m, only: setup_kpoint_pdos | ||
1418 | 27 | use parallel, only: IOnode, Nodes | ||
1419 | 28 | use siesta_geom, only: ucell | ||
1420 | 29 | use m_spin, only: spin | ||
1421 | 30 | |||
1422 | 31 | type(block_fdf) :: bfdf | ||
1423 | 32 | |||
1424 | 33 | !-------------------------------------------------------------------------BEGIN | ||
1425 | 34 | ! Compute the projected density of states | ||
1426 | 35 | do_pdos = fdf_block('ProjectedDensityOfStates', bfdf) | ||
1427 | 36 | if ( .not. do_pdos ) return | ||
1428 | 37 | |||
1429 | 38 | if (isolve.ne.SOLVE_DIAGON) then | ||
1430 | 39 | if (.not.((isolve.eq.SOLVE_MINIM).and. | ||
1431 | 40 | . minim_calc_eigenvalues)) then | ||
1432 | 41 | if (IONode) then | ||
1433 | 42 | write(6,*) | ||
1434 | 43 | . 'siesta: ERROR: PDOS implemented only with diagon' | ||
1435 | 44 | endif | ||
1436 | 45 | do_pdos = .false. | ||
1437 | 46 | endif | ||
1438 | 47 | endif | ||
1439 | 48 | |||
1440 | 49 | if ( .not. do_pdos ) return | ||
1441 | 50 | |||
1442 | 51 | ! Determine whether the projected density of states is to be computed | ||
1443 | 52 | ! on a different grid to the SCF calculation | ||
1444 | 53 | call setup_kpoint_pdos( ucell ) | ||
1445 | 54 | |||
1446 | 55 | !---------------------------------------------------------------------------END | ||
1447 | 56 | |||
1448 | 57 | end subroutine init_projected_DOS | ||
1449 | 58 | |||
1450 | 59 | subroutine projected_DOS() | ||
1451 | 60 | |||
1452 | 61 | use sparse_matrices | ||
1453 | 62 | USE siesta_options | ||
1454 | 63 | use alloc, only : re_alloc | ||
1455 | 64 | use atomlist, only : indxuo, no_s, no_u, no_l | ||
1456 | 65 | use fdf | ||
1457 | 66 | use sys, only : die | ||
1458 | 67 | use kpoint_scf_m, only: kpoints_scf | ||
1459 | 68 | use Kpoint_pdos_m, only: kpoints_pdos, gamma_pdos | ||
1460 | 69 | use parallel, only: IOnode | ||
1461 | 70 | use m_eo | ||
1462 | 71 | use m_spin, only: h_spin_dim, spinor_dim | ||
1463 | 72 | use units, only: eV | ||
1464 | 73 | |||
1465 | 74 | implicit none | ||
1466 | 75 | |||
1467 | 76 | type(block_fdf) :: bfdf | ||
1468 | 77 | type(parsed_line), pointer :: pline | ||
1469 | 78 | |||
1470 | 79 | real(dp) :: factor | ||
1471 | 80 | logical :: dummy ! Logical to hold return value from call to fdf_block | ||
1472 | 81 | integer :: nhist ! Number of histogram intervals in projected DOS | ||
1473 | 82 | real(dp) :: e1 ! Lower bound of energy range | ||
1474 | 83 | real(dp) :: e2 ! Upper bound of energy range | ||
1475 | 84 | real(dp) :: sigma ! Energy width used to convolute partial DOS | ||
1476 | 85 | |||
1477 | 86 | !------------------------------------------------------------------------- BEGIN | ||
1478 | 87 | ! Compute the projected density of states | ||
1479 | 88 | |||
1480 | 89 | if ( .not. do_PDOS ) return | ||
1481 | 90 | |||
1482 | 91 | ! Call fdf_block to get iu - presence has already been tested in init_projected_PDOS | ||
1483 | 92 | dummy = fdf_block('ProjectedDensityOfStates',bfdf) | ||
1484 | 93 | ! Find the desired energy range | ||
1485 | 94 | if (.not. fdf_bline(bfdf,pline)) | ||
1486 | 95 | $ call die('projected_DOS: ERROR in ' // | ||
1487 | 96 | $ 'ProjectedDensityOfStates block') | ||
1488 | 97 | if ((fdf_bnreals(pline) .lt. 3) .or. | ||
1489 | 98 | $ (fdf_bnnames(pline) .ne. 1)) | ||
1490 | 99 | $ call die("Wrong format in PDOS block, not enough reals/names") | ||
1491 | 100 | factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' ) | ||
1492 | 101 | e1 = fdf_breals(pline,1) * factor | ||
1493 | 102 | e2 = fdf_breals(pline,2) * factor | ||
1494 | 103 | sigma = fdf_breals(pline,3) * factor | ||
1495 | 104 | nhist = fdf_bintegers(pline,1) | ||
1496 | 105 | if (IOnode) then | ||
1497 | 106 | write(6,'(a)') 'siesta: PDOS info: ' | ||
1498 | 107 | write(6,'(a,3(f8.2,a),2x,i5)') | ||
1499 | 108 | $ 'siesta: e1, e2, sigma, nhist: ', | ||
1500 | 109 | $ e1/eV,' eV',e2/eV,' eV',sigma/eV,' eV', nhist | ||
1501 | 110 | end if | ||
1502 | 111 | |||
1503 | 112 | ! If the k points have been set specifically for the PDOS then use this set | ||
1504 | 113 | if ( kpoints_pdos%N > kpoints_scf%N ) then | ||
1505 | 114 | call re_alloc(eo,1,no_u,1,spinor_dim,1,kpoints_pdos%N,name="eo", | ||
1506 | 115 | . routine="projected_dos") | ||
1507 | 116 | end if | ||
1508 | 117 | |||
1509 | 118 | call pdos( no_s, h_spin_dim, spinor_dim, no_l, | ||
1510 | 119 | . maxnh, no_u, numh, listhptr, listh, H, S, | ||
1511 | 120 | . e1, e2, sigma, nhist, xijo, indxuo, gamma_PDOS, | ||
1512 | 121 | . kpoints_pdos%N, kpoints_pdos%k, kpoints_pdos%w, eo, | ||
1513 | 122 | . no_u) | ||
1514 | 123 | |||
1515 | 124 | |||
1516 | 125 | end subroutine projected_DOS | ||
1517 | 126 | |||
1518 | 127 | end module m_projected_DOS | ||
1519 | 128 | 0 | ||
1520 | === added file 'Src/projected_DOS.F90' | |||
1521 | --- Src/projected_DOS.F90 1970-01-01 00:00:00 +0000 | |||
1522 | +++ Src/projected_DOS.F90 2018-06-28 08:26:38 +0000 | |||
1523 | @@ -0,0 +1,150 @@ | |||
1524 | 1 | ! --- | ||
1525 | 2 | ! Copyright (C) 1996-2016 The SIESTA group | ||
1526 | 3 | ! This file is distributed under the terms of the | ||
1527 | 4 | ! GNU General Public License: see COPYING in the top directory | ||
1528 | 5 | ! or http://www.gnu.org/copyleft/gpl.txt . | ||
1529 | 6 | ! See Docs/Contributors.txt for a list of contributors. | ||
1530 | 7 | ! --- | ||
1531 | 8 | module m_projected_DOS | ||
1532 | 9 | |||
1533 | 10 | use precision | ||
1534 | 11 | |||
1535 | 12 | implicit none | ||
1536 | 13 | |||
1537 | 14 | private | ||
1538 | 15 | |||
1539 | 16 | public :: init_projected_DOS, projected_DOS | ||
1540 | 17 | |||
1541 | 18 | contains | ||
1542 | 19 | |||
1543 | 20 | subroutine init_projected_DOS( ucell ) | ||
1544 | 21 | |||
1545 | 22 | use precision, only: dp | ||
1546 | 23 | use siesta_options | ||
1547 | 24 | use fdf, only: fdf_block, block_fdf | ||
1548 | 25 | ! This is to get the reference kpoints in case PDOS.kgrid* has not | ||
1549 | 26 | ! been specified | ||
1550 | 27 | use kpoint_pdos_m, only: setup_kpoint_pdos | ||
1551 | 28 | use parallel, only: IOnode, Nodes | ||
1552 | 29 | |||
1553 | 30 | real(dp), intent(in) :: ucell(3,3) | ||
1554 | 31 | type(block_fdf) :: bfdf | ||
1555 | 32 | |||
1556 | 33 | ! Compute the projected density of states | ||
1557 | 34 | do_pdos = fdf_block('ProjectedDensityOfStates', bfdf) | ||
1558 | 35 | if ( .not. do_pdos ) return | ||
1559 | 36 | |||
1560 | 37 | if (isolve.ne.SOLVE_DIAGON) then | ||
1561 | 38 | if (.not.((isolve.eq.SOLVE_MINIM).and. minim_calc_eigenvalues)) then | ||
1562 | 39 | if (IONode) then | ||
1563 | 40 | write(*,*) 'siesta: ERROR: PDOS implemented only with diagon' | ||
1564 | 41 | end if | ||
1565 | 42 | do_pdos = .false. | ||
1566 | 43 | end if | ||
1567 | 44 | end if | ||
1568 | 45 | |||
1569 | 46 | if ( .not. do_pdos ) return | ||
1570 | 47 | |||
1571 | 48 | ! Determine whether the projected density of states is to be computed | ||
1572 | 49 | ! on a different grid to the SCF calculation | ||
1573 | 50 | call setup_kpoint_pdos( ucell ) | ||
1574 | 51 | |||
1575 | 52 | end subroutine init_projected_DOS | ||
1576 | 53 | |||
1577 | 54 | subroutine projected_DOS() | ||
1578 | 55 | |||
1579 | 56 | use sparse_matrices | ||
1580 | 57 | USE siesta_options | ||
1581 | 58 | use alloc, only : re_alloc | ||
1582 | 59 | use atomlist, only : indxuo, no_s, no_u, no_l | ||
1583 | 60 | use fdf | ||
1584 | 61 | use sys, only : die | ||
1585 | 62 | use kpoint_scf_m, only: kpoint_scf | ||
1586 | 63 | use Kpoint_pdos_m, only: kpoint_pdos, gamma_pdos | ||
1587 | 64 | use parallel, only: IOnode | ||
1588 | 65 | use m_energies, only: Ef | ||
1589 | 66 | use m_eo | ||
1590 | 67 | use m_spin, only: h_spin_dim, spinor_dim | ||
1591 | 68 | use units, only: eV | ||
1592 | 69 | |||
1593 | 70 | type(block_fdf) :: bfdf | ||
1594 | 71 | type(parsed_line), pointer :: pline | ||
1595 | 72 | |||
1596 | 73 | real(dp) :: factor | ||
1597 | 74 | logical :: dummy ! Logical to hold return value from call to fdf_block | ||
1598 | 75 | integer :: nhist ! Number of histogram intervals in projected DOS | ||
1599 | 76 | real(dp) :: e1 ! Lower bound of energy range | ||
1600 | 77 | real(dp) :: e2 ! Upper bound of energy range | ||
1601 | 78 | real(dp) :: sigma ! Energy width used to convolute partial DOS | ||
1602 | 79 | |||
1603 | 80 | ! Compute the projected density of states | ||
1604 | 81 | |||
1605 | 82 | if ( .not. do_PDOS ) return | ||
1606 | 83 | |||
1607 | 84 | #ifdef DEBUG | ||
1608 | 85 | call write_debug( ' PRE projected_DOS' ) | ||
1609 | 86 | #endif | ||
1610 | 87 | |||
1611 | 88 | ! Call fdf_block to get iu - presence has already been tested in init_projected_PDOS | ||
1612 | 89 | if ( fdf_block('ProjectedDensityOfStates',bfdf) ) then | ||
1613 | 90 | |||
1614 | 91 | ! Find the desired energy range | ||
1615 | 92 | if ( .not. fdf_bline(bfdf,pline) ) & | ||
1616 | 93 | call die('projected_DOS: ERROR in ProjectedDensityOfStates block') | ||
1617 | 94 | |||
1618 | 95 | if ( IONode ) write(*,'(/a)') 'siesta: PDOS info' | ||
1619 | 96 | |||
1620 | 97 | if ( fdf_bmatch(pline, 'nvvvin') ) then | ||
1621 | 98 | |||
1622 | 99 | if ( .not. leqi(fdf_bnames(pline,1), 'Ef') ) then | ||
1623 | 100 | call die('projected_DOS: ERROR in ProjectedDensityOfStates block, first name *must* be EF or not set') | ||
1624 | 101 | end if | ||
1625 | 102 | if ( IONode ) & | ||
1626 | 103 | write(*,'(a)') 'siesta: Shifting energies with respect to Fermi-level' | ||
1627 | 104 | |||
1628 | 105 | factor = fdf_convfac( fdf_bnames(pline,2), 'Ry' ) | ||
1629 | 106 | e1 = fdf_breals(pline,1) * factor + Ef | ||
1630 | 107 | e2 = fdf_breals(pline,2) * factor + Ef | ||
1631 | 108 | |||
1632 | 109 | else if ( fdf_bmatch(pline, 'vvvin') ) then | ||
1633 | 110 | |||
1634 | 111 | factor = fdf_convfac( fdf_bnames(pline,1), 'Ry' ) | ||
1635 | 112 | e1 = fdf_breals(pline,1) * factor | ||
1636 | 113 | e2 = fdf_breals(pline,2) * factor | ||
1637 | 114 | |||
1638 | 115 | else | ||
1639 | 116 | call die("projected_DOS: ERROR Wrong format in PDOS block, not enough reals/integer/names") | ||
1640 | 117 | end if | ||
1641 | 118 | |||
1642 | 119 | ! Get sigma and n-hist | ||
1643 | 120 | sigma = fdf_breals(pline,3) * factor | ||
1644 | 121 | nhist = fdf_bintegers(pline,1) | ||
1645 | 122 | |||
1646 | 123 | if ( IOnode ) then | ||
1647 | 124 | write(*,'(a,f8.3," -- ",2(f8.3,tr1),i0)') 'siesta: E1 -- E2, sigma [eV], nhist: ', & | ||
1648 | 125 | e1/eV, e2/eV, sigma/eV, nhist | ||
1649 | 126 | end if | ||
1650 | 127 | |||
1651 | 128 | ! If the k points have been set specifically for the PDOS then use this set | ||
1652 | 129 | if ( kpoint_pdos%N > kpoint_scf%N ) then | ||
1653 | 130 | call re_alloc(eo,1,no_u,1,spinor_dim,1,kpoint_pdos%N,name="eo", routine="projected_dos") | ||
1654 | 131 | end if | ||
1655 | 132 | |||
1656 | 133 | call pdos( no_s, h_spin_dim, spinor_dim, no_l, & | ||
1657 | 134 | maxnh, no_u, numh, listhptr, listh, H, S, & | ||
1658 | 135 | e1, e2, sigma, nhist, xijo, indxuo, gamma_pdos, & | ||
1659 | 136 | kpoint_pdos%N, kpoint_pdos%k, kpoint_pdos%w, eo, no_u) | ||
1660 | 137 | |||
1661 | 138 | else | ||
1662 | 139 | |||
1663 | 140 | call die('PDOS: something went terribly wrong') | ||
1664 | 141 | |||
1665 | 142 | end if | ||
1666 | 143 | |||
1667 | 144 | #ifdef DEBUG | ||
1668 | 145 | call write_debug( ' POS projected_DOS' ) | ||
1669 | 146 | #endif | ||
1670 | 147 | |||
1671 | 148 | end subroutine projected_DOS | ||
1672 | 149 | |||
1673 | 150 | end module m_projected_DOS | ||
1674 | 0 | 151 | ||
1675 | === modified file 'Src/sankey_change_basis.F90' | |||
1676 | --- Src/sankey_change_basis.F90 2018-06-26 13:02:38 +0000 | |||
1677 | +++ Src/sankey_change_basis.F90 2018-06-28 08:26:38 +0000 | |||
1678 | @@ -45,7 +45,7 @@ | |||
1679 | 45 | use mpi_siesta, only : mpi_bcast, mpi_comm_world, mpi_logical | 45 | use mpi_siesta, only : mpi_bcast, mpi_comm_world, mpi_logical |
1680 | 46 | #endif | 46 | #endif |
1681 | 47 | use m_spin, only: nspin | 47 | use m_spin, only: nspin |
1683 | 48 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | 48 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
1684 | 49 | use atomlist, only: no_u, indxuo | 49 | use atomlist, only: no_u, indxuo |
1685 | 50 | use wavefunctions | 50 | use wavefunctions |
1686 | 51 | use sparse_matrices, only : numh, listhptr, listh, S, xijo, Dscf | 51 | use sparse_matrices, only : numh, listhptr, listh, S, xijo, Dscf |
1687 | @@ -105,8 +105,8 @@ | |||
1688 | 105 | END IF | 105 | END IF |
1689 | 106 | ! Allocate local arrays | 106 | ! Allocate local arrays |
1690 | 107 | if(frstme) then | 107 | if(frstme) then |
1693 | 108 | allocate(sqrtS(kpoints_scf%N)) | 108 | allocate(sqrtS(kpoint_scf%N)) |
1694 | 109 | do ik=1,kpoints_scf%N | 109 | do ik=1,kpoint_scf%N |
1695 | 110 | call m_allocate(sqrtS(ik),no_u,no_u,m_storage) | 110 | call m_allocate(sqrtS(ik),no_u,no_u,m_storage) |
1696 | 111 | end do | 111 | end do |
1697 | 112 | frstme=.false. | 112 | frstme=.false. |
1698 | @@ -114,7 +114,7 @@ | |||
1699 | 114 | call m_allocate(Maux,no_u,no_u,m_storage) | 114 | call m_allocate(Maux,no_u,no_u,m_storage) |
1700 | 115 | call m_allocate(invsqS,no_u,no_u,m_storage) | 115 | call m_allocate(invsqS,no_u,no_u,m_storage) |
1701 | 116 | ! | 116 | ! |
1703 | 117 | do ik = 1,kpoints_scf%N | 117 | do ik = 1,kpoint_scf%N |
1704 | 118 | call m_allocate(Sauxms,no_u,no_u,m_storage) | 118 | call m_allocate(Sauxms,no_u,no_u,m_storage) |
1705 | 119 | do iuo = 1,nuo | 119 | do iuo = 1,nuo |
1706 | 120 | call LocalToGlobalOrb(iuo, Node, Nodes, io) | 120 | call LocalToGlobalOrb(iuo, Node, Nodes, io) |
1707 | @@ -123,9 +123,9 @@ | |||
1708 | 123 | juo = listh(ind) | 123 | juo = listh(ind) |
1709 | 124 | jo = indxuo (juo) | 124 | jo = indxuo (juo) |
1710 | 125 | if(.not.gamma_scf) then | 125 | if(.not.gamma_scf) then |
1714 | 126 | kxij = kpoints_scf%k(1,ik) * xijo(1,ind) +& | 126 | kxij = kpoint_scf%k(1,ik) * xijo(1,ind) +& |
1715 | 127 | kpoints_scf%k(2,ik) * xijo(2,ind) +& | 127 | kpoint_scf%k(2,ik) * xijo(2,ind) +& |
1716 | 128 | kpoints_scf%k(3,ik) * xijo(3,ind) | 128 | kpoint_scf%k(3,ik) * xijo(3,ind) |
1717 | 129 | ckxij = cos(kxij) | 129 | ckxij = cos(kxij) |
1718 | 130 | skxij = -sin(kxij) | 130 | skxij = -sin(kxij) |
1719 | 131 | else | 131 | else |
1720 | @@ -150,7 +150,7 @@ | |||
1721 | 150 | call m_add ( Maux,'n',sqrtS(ik),cmplx(1.0_dp,0.0_dp,dp), & | 150 | call m_add ( Maux,'n',sqrtS(ik),cmplx(1.0_dp,0.0_dp,dp), & |
1722 | 151 | cmplx(0.0_dp,0.0_dp,dp),m_operation ) | 151 | cmplx(0.0_dp,0.0_dp,dp),m_operation ) |
1723 | 152 | ! C1=S0^1/2*S1^1/2*C0 | 152 | ! C1=S0^1/2*S1^1/2*C0 |
1725 | 153 | qe=2.0d0*kpoints_scf%w(ik)/dble(nspin) | 153 | qe=2.0d0*kpoint_scf%w(ik)/dble(nspin) |
1726 | 154 | do ispin=1,nspin | 154 | do ispin=1,nspin |
1727 | 155 | ! Cn = Saux*Cn-1 where Saux= Sn-1^1/2*Sn^-1/2 | 155 | ! Cn = Saux*Cn-1 where Saux= Sn-1^1/2*Sn^-1/2 |
1728 | 156 | call m_allocate ( phi,wavef_ms(ik,ispin)%dim1, & | 156 | call m_allocate ( phi,wavef_ms(ik,ispin)%dim1, & |
1729 | 157 | 157 | ||
1730 | === modified file 'Src/siesta_analysis.F' | |||
1731 | --- Src/siesta_analysis.F 2018-06-26 13:02:38 +0000 | |||
1732 | +++ Src/siesta_analysis.F 2018-06-28 08:26:38 +0000 | |||
1733 | @@ -39,7 +39,7 @@ | |||
1734 | 39 | use files, only : slabel | 39 | use files, only : slabel |
1735 | 40 | use files, only : filesOut_t ! derived type for output file names | 40 | use files, only : filesOut_t ! derived type for output file names |
1736 | 41 | use zmatrix, only: lUseZmatrix, write_zmatrix | 41 | use zmatrix, only: lUseZmatrix, write_zmatrix |
1738 | 42 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | 42 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
1739 | 43 | use parallel, only: IOnode | 43 | use parallel, only: IOnode |
1740 | 44 | use parallel, only: SIESTA_worker | 44 | use parallel, only: SIESTA_worker |
1741 | 45 | use files, only : label_length | 45 | use files, only : label_length |
1742 | @@ -284,7 +284,7 @@ | |||
1743 | 284 | ! The user is responsible for using appropriate values. | 284 | ! The user is responsible for using appropriate values. |
1744 | 285 | wfs_band_min = fdf_get("WFS.BandMin",1) | 285 | wfs_band_min = fdf_get("WFS.BandMin",1) |
1745 | 286 | wfs_band_max = fdf_get("WFS.BandMax",no_u) | 286 | wfs_band_max = fdf_get("WFS.BandMax",no_u) |
1747 | 287 | call setup_wfs_list(kpoints_scf%N,no_u, | 287 | call setup_wfs_list(kpoint_scf%N,no_u, |
1748 | 288 | & wfs_band_min,wfs_band_max, | 288 | & wfs_band_min,wfs_band_max, |
1749 | 289 | $ use_scf_weights=.true., | 289 | $ use_scf_weights=.true., |
1750 | 290 | $ use_energy_window=.true.) | 290 | $ use_energy_window=.true.) |
1751 | @@ -292,9 +292,9 @@ | |||
1752 | 292 | if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " | 292 | if (IONode) print "(a)", "Writing WFSX for COOP/COHP in " |
1753 | 293 | $ // trim(wfs_filename) | 293 | $ // trim(wfs_filename) |
1754 | 294 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, | 294 | call wwave( no_s, h_spin_dim, spinor_dim, no_u, no_l, maxnh, |
1756 | 295 | . kpoints_scf%N, | 295 | . kpoint_scf%N, |
1757 | 296 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, | 296 | . numh, listhptr, listh, H, S, Ef, xijo, indxuo, |
1759 | 297 | . gamma_scf, kpoints_scf%N, kpoints_scf%k, no_u, occtol) | 297 | . gamma_scf, kpoint_scf%N, kpoint_scf%k, no_u, occtol) |
1760 | 298 | endif | 298 | endif |
1761 | 299 | 299 | ||
1762 | 300 | ! Compute bands | 300 | ! Compute bands |
1763 | @@ -352,7 +352,7 @@ | |||
1764 | 352 | if ( h_spin_dim <= 2 ) then | 352 | if ( h_spin_dim <= 2 ) then |
1765 | 353 | write(6,'(/,a,/,a4,a3,a7)') | 353 | write(6,'(/,a,/,a4,a3,a7)') |
1766 | 354 | & 'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps' | 354 | & 'siesta: Eigenvalues (eV):', 'ik', 'is', 'eps' |
1768 | 355 | do ik = 1,kpoints_scf%N | 355 | do ik = 1,kpoint_scf%N |
1769 | 356 | do ispin = 1,spinor_dim | 356 | do ispin = 1,spinor_dim |
1770 | 357 | write(6,'(i4,i3,10f7.2)') | 357 | write(6,'(i4,i3,10f7.2)') |
1771 | 358 | & ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted)) | 358 | & ik,ispin,(eo(io,ispin,ik)/eV,io=1,min(10,neigwanted)) |
1772 | @@ -362,7 +362,7 @@ | |||
1773 | 362 | enddo | 362 | enddo |
1774 | 363 | else | 363 | else |
1775 | 364 | write(6,'(/,a)') 'siesta: Eigenvalues (eV):' | 364 | write(6,'(/,a)') 'siesta: Eigenvalues (eV):' |
1777 | 365 | do ik = 1,kpoints_scf%N | 365 | do ik = 1,kpoint_scf%N |
1778 | 366 | write(6,'(a,i6)') 'ik =', ik | 366 | write(6,'(a,i6)') 'ik =', ik |
1779 | 367 | write(6,'(10f7.2)') | 367 | write(6,'(10f7.2)') |
1780 | 368 | & ((eo(io,ispin,ik)/eV,io=1,neigwanted),ispin=1,2) | 368 | & ((eo(io,ispin,ik)/eV,io=1,neigwanted),ispin=1,2) |
1781 | @@ -375,9 +375,9 @@ | |||
1782 | 375 | if (((isolve.eq.SOLVE_DIAGON).or. | 375 | if (((isolve.eq.SOLVE_DIAGON).or. |
1783 | 376 | & ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues)) | 376 | & ((isolve.eq.SOLVE_MINIM).and.minim_calc_eigenvalues)) |
1784 | 377 | & .and.IOnode) | 377 | & .and.IOnode) |
1786 | 378 | & call ioeig(eo,ef,neigwanted,nspin,kpoints_scf%N, | 378 | & call ioeig(eo,ef,neigwanted,nspin,kpoint_scf%N, |
1787 | 379 | & no_u,spinor_dim, | 379 | & no_u,spinor_dim, |
1789 | 380 | & kpoints_scf%N, kpoints_scf%k, kpoints_scf%w) | 380 | & kpoint_scf%N, kpoint_scf%k, kpoint_scf%w) |
1790 | 381 | 381 | ||
1791 | 382 | 382 | ||
1792 | 383 | !** This uses H,S, and xa, as it diagonalizes them again | 383 | !** This uses H,S, and xa, as it diagonalizes them again |
1793 | 384 | 384 | ||
1794 | === modified file 'Src/siesta_dicts.F90' | |||
1795 | --- Src/siesta_dicts.F90 2018-05-24 19:58:35 +0000 | |||
1796 | +++ Src/siesta_dicts.F90 2018-06-28 08:26:38 +0000 | |||
1797 | @@ -218,7 +218,7 @@ | |||
1798 | 218 | subroutine dict_populate_variables() | 218 | subroutine dict_populate_variables() |
1799 | 219 | 219 | ||
1800 | 220 | use siesta_geom | 220 | use siesta_geom |
1802 | 221 | use kpoint_scf_m, only: kpoints_scf | 221 | use kpoint_scf_m, only: kpoint_scf |
1803 | 222 | use m_forces | 222 | use m_forces |
1804 | 223 | use m_energies | 223 | use m_energies |
1805 | 224 | use atomlist | 224 | use atomlist |
1806 | @@ -327,9 +327,9 @@ | |||
1807 | 327 | 327 | ||
1808 | 328 | ! Add the k-point sampling | 328 | ! Add the k-point sampling |
1809 | 329 | variables = variables // & | 329 | variables = variables // & |
1811 | 330 | ('BZ.k.Matrix'.kvp.kpoints_scf%k_cell) | 330 | ('BZ.k.Matrix'.kvp.kpoint_scf%k_cell) |
1812 | 331 | variables = variables // & | 331 | variables = variables // & |
1814 | 332 | ('BZ.k.Displacement'.kvp.kpoints_scf%k_displ) | 332 | ('BZ.k.Displacement'.kvp.kpoint_scf%k_displ) |
1815 | 333 | 333 | ||
1816 | 334 | end subroutine dict_populate_variables | 334 | end subroutine dict_populate_variables |
1817 | 335 | 335 | ||
1818 | 336 | 336 | ||
1819 | === modified file 'Src/siesta_end.F' | |||
1820 | --- Src/siesta_end.F 2017-10-10 19:49:27 +0000 | |||
1821 | +++ Src/siesta_end.F 2018-06-28 08:26:38 +0000 | |||
1822 | @@ -38,6 +38,13 @@ | |||
1823 | 38 | ! NP, new mixing | 38 | ! NP, new mixing |
1824 | 39 | use m_mixing_scf, only : mixers_scf_reset | 39 | use m_mixing_scf, only : mixers_scf_reset |
1825 | 40 | USE siesta_options, only : isolve, SOLVE_CHESS | 40 | USE siesta_options, only : isolve, SOLVE_CHESS |
1826 | 41 | |||
1827 | 42 | use kpoint_scf_m, only: reset_kpoint_scf | ||
1828 | 43 | use kpoint_dos_m, only: reset_kpoint_dos | ||
1829 | 44 | use kpoint_pdos_m, only: reset_kpoint_pdos | ||
1830 | 45 | use kpoint_ldos_m, only: reset_kpoint_ldos | ||
1831 | 46 | use ts_kpoint_scf_m, only: reset_ts_kpoint_scf | ||
1832 | 47 | |||
1833 | 41 | #ifdef SIESTA__CHESS | 48 | #ifdef SIESTA__CHESS |
1834 | 42 | use m_chess, only: CheSS_finalize | 49 | use m_chess, only: CheSS_finalize |
1835 | 43 | #endif | 50 | #endif |
1836 | @@ -81,6 +88,16 @@ | |||
1837 | 81 | call resetRhog() | 88 | call resetRhog() |
1838 | 82 | call mixers_scf_reset() | 89 | call mixers_scf_reset() |
1839 | 83 | 90 | ||
1840 | 91 | call reset_kpoint_ldos() | ||
1841 | 92 | call reset_kpoint_pdos() | ||
1842 | 93 | ! This *must* be called after LDOS+PDOS since | ||
1843 | 94 | ! they may be associated with DOS | ||
1844 | 95 | call reset_kpoint_dos() | ||
1845 | 96 | ! This *must* be called before SCF since | ||
1846 | 97 | ! they may be associated with SCF | ||
1847 | 98 | call reset_ts_kpoint_scf() | ||
1848 | 99 | call reset_kpoint_scf() | ||
1849 | 100 | |||
1850 | 84 | ! Clean diagonalization | 101 | ! Clean diagonalization |
1851 | 85 | call diag_exit() | 102 | call diag_exit() |
1852 | 86 | 103 | ||
1853 | @@ -116,6 +133,7 @@ | |||
1854 | 116 | 133 | ||
1855 | 117 | ! Print final date and time | 134 | ! Print final date and time |
1856 | 118 | if (IOnode) then | 135 | if (IOnode) then |
1857 | 136 | write(*,*) ! Newline | ||
1858 | 119 | call timestamp('End of run') | 137 | call timestamp('End of run') |
1859 | 120 | call wallclock('End of run') | 138 | call wallclock('End of run') |
1860 | 121 | ! Ensure clock file is closed | 139 | ! Ensure clock file is closed |
1861 | 122 | 140 | ||
1862 | === modified file 'Src/siesta_init.F' | |||
1863 | --- Src/siesta_init.F 2018-06-26 13:02:38 +0000 | |||
1864 | +++ Src/siesta_init.F 2018-06-28 08:26:38 +0000 | |||
1865 | @@ -12,9 +12,10 @@ | |||
1866 | 12 | CONTAINS | 12 | CONTAINS |
1867 | 13 | 13 | ||
1868 | 14 | subroutine siesta_init() | 14 | subroutine siesta_init() |
1870 | 15 | use kpoint_scf_m, only: setup_kpoint_scf, kpoints_scf | 15 | use kpoint_scf_m, only: setup_kpoint_scf, kpoint_scf |
1871 | 16 | use kpoint_scf_m, only: gamma_scf | 16 | use kpoint_scf_m, only: gamma_scf |
1872 | 17 | use kpoint_pdos_m, only: gamma_pdos | 17 | use kpoint_pdos_m, only: gamma_pdos |
1873 | 18 | use kpoint_ldos_m, only: gamma_ldos | ||
1874 | 18 | use Band, only: gamma_bands, setup_bands | 19 | use Band, only: gamma_bands, setup_bands |
1875 | 19 | use m_ksvinit, only: gamma_polarization, | 20 | use m_ksvinit, only: gamma_polarization, |
1876 | 20 | & estimate_pol_kpoints | 21 | & estimate_pol_kpoints |
1877 | @@ -60,6 +61,7 @@ | |||
1878 | 60 | use m_eo | 61 | use m_eo |
1879 | 61 | use m_fixed, only: init_fixed, print_fixed | 62 | use m_fixed, only: init_fixed, print_fixed |
1880 | 62 | use m_ioxv, only: xv_file_read | 63 | use m_ioxv, only: xv_file_read |
1881 | 64 | use m_local_DOS, only: init_local_DOS | ||
1882 | 63 | use m_projected_DOS, only: init_projected_DOS | 65 | use m_projected_DOS, only: init_projected_DOS |
1883 | 64 | use writewave, only: gamma_wavefunctions, | 66 | use writewave, only: gamma_wavefunctions, |
1884 | 65 | & setup_wf_kpoints | 67 | & setup_wf_kpoints |
1885 | @@ -586,11 +588,18 @@ | |||
1886 | 586 | 588 | ||
1887 | 587 | ! Call initialisation of PDOS here since we need to check if | 589 | ! Call initialisation of PDOS here since we need to check if |
1888 | 588 | ! the auxiliary supercell is needed for a non-gamma calculation | 590 | ! the auxiliary supercell is needed for a non-gamma calculation |
1890 | 589 | call init_projected_DOS( ) | 591 | call init_projected_DOS( ucell ) |
1891 | 590 | if ( do_pdos ) then | 592 | if ( do_pdos ) then |
1892 | 591 | not_using_auxcell = not_using_auxcell.and. gamma_pdos | 593 | not_using_auxcell = not_using_auxcell.and. gamma_pdos |
1893 | 592 | endif | 594 | endif |
1894 | 593 | 595 | ||
1895 | 596 | ! Call initialisation of LDOS here since we need to check if | ||
1896 | 597 | ! the auxiliary supercell is needed for a non-gamma calculation | ||
1897 | 598 | call init_local_DOS( ucell ) | ||
1898 | 599 | if ( do_ldos ) then | ||
1899 | 600 | not_using_auxcell = not_using_auxcell .and. gamma_ldos | ||
1900 | 601 | endif | ||
1901 | 602 | |||
1902 | 594 | ! Read in diagonalization routines | 603 | ! Read in diagonalization routines |
1903 | 595 | ! Note that only the sampled BZ is responsible for | 604 | ! Note that only the sampled BZ is responsible for |
1904 | 596 | ! ParallelOverK option, the remaning options are | 605 | ! ParallelOverK option, the remaning options are |
1905 | @@ -599,9 +608,9 @@ | |||
1906 | 599 | call print_diag() | 608 | call print_diag() |
1907 | 600 | 609 | ||
1908 | 601 | nullify(eo,qo) | 610 | nullify(eo,qo) |
1910 | 602 | call re_alloc(eo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, 'eo', | 611 | call re_alloc(eo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, 'eo', |
1911 | 603 | & 'siesta_init') | 612 | & 'siesta_init') |
1913 | 604 | call re_alloc(qo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, 'qo', | 613 | call re_alloc(qo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, 'qo', |
1914 | 605 | & 'siesta_init') | 614 | & 'siesta_init') |
1915 | 606 | 615 | ||
1916 | 607 | call setup_bands( ) | 616 | call setup_bands( ) |
1917 | 608 | 617 | ||
1918 | === modified file 'Src/siesta_options.F90' | |||
1919 | --- Src/siesta_options.F90 2018-06-26 13:02:38 +0000 | |||
1920 | +++ Src/siesta_options.F90 2018-06-28 08:26:38 +0000 | |||
1921 | @@ -99,6 +99,7 @@ | |||
1922 | 99 | logical :: writic ! Write the initial atomic ccordinates? | 99 | logical :: writic ! Write the initial atomic ccordinates? |
1923 | 100 | logical :: varcel ! Change unit cell during relaxation or dynamics? | 100 | logical :: varcel ! Change unit cell during relaxation or dynamics? |
1924 | 101 | logical :: do_pdos ! Compute the projected density of states? | 101 | logical :: do_pdos ! Compute the projected density of states? |
1925 | 102 | logical :: do_ldos ! Compute the local density of states? | ||
1926 | 102 | logical :: write_tshs_history ! Write the MD track of Hamiltonian and overlap matrices in transiesta format | 103 | logical :: write_tshs_history ! Write the MD track of Hamiltonian and overlap matrices in transiesta format |
1927 | 103 | logical :: write_hs_history ! Write the MD track of Hamiltonian and overlap matrices | 104 | logical :: write_hs_history ! Write the MD track of Hamiltonian and overlap matrices |
1928 | 104 | logical :: writedm ! Write file with density matrix? | 105 | logical :: writedm ! Write file with density matrix? |
1929 | 105 | 106 | ||
1930 | === modified file 'Src/siesta_tddft.F90' | |||
1931 | --- Src/siesta_tddft.F90 2018-06-26 13:02:38 +0000 | |||
1932 | +++ Src/siesta_tddft.F90 2018-06-28 08:26:38 +0000 | |||
1933 | @@ -34,7 +34,7 @@ | |||
1934 | 34 | use m_energies, only: Etot ! Total energy | 34 | use m_energies, only: Etot ! Total energy |
1935 | 35 | use atomlist, only: no_s, no_l, no_u, indxuo | 35 | use atomlist, only: no_s, no_l, no_u, indxuo |
1936 | 36 | use m_spin, only: nspin | 36 | use m_spin, only: nspin |
1938 | 37 | use kpoint_scf_m, only: kpoints_scf | 37 | use kpoint_scf_m, only: kpoint_scf |
1939 | 38 | 38 | ||
1940 | 39 | use m_compute_energies, only: compute_energies | 39 | use m_compute_energies, only: compute_energies |
1941 | 40 | use m_state_analysis, only: state_analysis | 40 | use m_state_analysis, only: state_analysis |
1942 | @@ -113,8 +113,8 @@ | |||
1943 | 113 | ! ms_scalapack_setup. Which is now implicit in changebasis. | 113 | ! ms_scalapack_setup. Which is now implicit in changebasis. |
1944 | 114 | 114 | ||
1945 | 115 | if ( istep == 1 ) then | 115 | if ( istep == 1 ) then |
1948 | 116 | allocate(wavef_ms(kpoints_scf%N,nspin)) | 116 | allocate(wavef_ms(kpoint_scf%N,nspin)) |
1949 | 117 | call iowavef('read',wavef_ms,no_u,kpoints_scf%N,nspin) | 117 | call iowavef('read',wavef_ms,no_u,kpoint_scf%N,nspin) |
1950 | 118 | IF (IONode) THEN | 118 | IF (IONode) THEN |
1951 | 119 | write(6,'(a)') 'Computing DM from initial KS wavefunctions' | 119 | write(6,'(a)') 'Computing DM from initial KS wavefunctions' |
1952 | 120 | END IF | 120 | END IF |
1953 | @@ -126,7 +126,7 @@ | |||
1954 | 126 | ! The wavefunctions are saved after transforming into the current basis | 126 | ! The wavefunctions are saved after transforming into the current basis |
1955 | 127 | ! but before evolving them to future.This keeps the wavefunctions | 127 | ! but before evolving them to future.This keeps the wavefunctions |
1956 | 128 | ! concurrent with atomic position. | 128 | ! concurrent with atomic position. |
1958 | 129 | if(fincoor .gt. 1) call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin) | 129 | if(fincoor .gt. 1) call iowavef('write',wavef_ms,no_u,kpoint_scf%N,nspin) |
1959 | 130 | end if | 130 | end if |
1960 | 131 | 131 | ||
1961 | 132 | do itded = 1 , ntded ! TDED loop | 132 | do itded = 1 , ntded ! TDED loop |
1962 | @@ -141,7 +141,7 @@ | |||
1963 | 141 | 141 | ||
1964 | 142 | if (tdsavewf) then | 142 | if (tdsavewf) then |
1965 | 143 | if (fincoor .eq. 1 .and. itded .eq. ntded) then | 143 | if (fincoor .eq. 1 .and. itded .eq. ntded) then |
1967 | 144 | call iowavef('write',wavef_ms,no_u,kpoints_scf%N,nspin) | 144 | call iowavef('write',wavef_ms,no_u,kpoint_scf%N,nspin) |
1968 | 145 | endif | 145 | endif |
1969 | 146 | end if | 146 | end if |
1970 | 147 | 147 | ||
1971 | @@ -154,7 +154,7 @@ | |||
1972 | 154 | 154 | ||
1973 | 155 | call compute_energies (itded) | 155 | call compute_energies (itded) |
1974 | 156 | call write_tddft(totime, istep, itded, ntded, rstart_time, & | 156 | call write_tddft(totime, istep, itded, ntded, rstart_time, & |
1976 | 157 | etot, eo, no_u,nspin,kpoints_scf%N) | 157 | etot, eo, no_u,nspin,kpoint_scf%N) |
1977 | 158 | 158 | ||
1978 | 159 | end do ! TDED loop | 159 | end do ! TDED loop |
1979 | 160 | call compute_tdEdm (Escf) | 160 | call compute_tdEdm (Escf) |
1980 | 161 | 161 | ||
1981 | === modified file 'Src/state_init.F' | |||
1982 | --- Src/state_init.F 2018-06-26 13:02:38 +0000 | |||
1983 | +++ Src/state_init.F 2018-06-28 08:26:38 +0000 | |||
1984 | @@ -13,8 +13,8 @@ | |||
1985 | 13 | CONTAINS | 13 | CONTAINS |
1986 | 14 | 14 | ||
1987 | 15 | subroutine state_init( istep ) | 15 | subroutine state_init( istep ) |
1990 | 16 | use kpoint_scf_m, only: setup_kpoint_scf, kpoints_scf | 16 | use kpoint_scf_m, only: setup_kpoint_scf |
1991 | 17 | use kpoint_scf_m, only: gamma_scf | 17 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
1992 | 18 | use kpoint_t_m, only: kpoint_delete, kpoint_nullify | 18 | use kpoint_t_m, only: kpoint_delete, kpoint_nullify |
1993 | 19 | 19 | ||
1994 | 20 | use m_os, only: file_exist | 20 | use m_os, only: file_exist |
1995 | @@ -80,7 +80,7 @@ | |||
1996 | 80 | use sys, only: message, die | 80 | use sys, only: message, die |
1997 | 81 | use m_sparse, only : xij_offset | 81 | use m_sparse, only : xij_offset |
1998 | 82 | 82 | ||
2000 | 83 | use ts_kpoint_scf_m, only: setup_ts_kpoint_scf, ts_kpoints_scf | 83 | use ts_kpoint_scf_m, only: setup_ts_kpoint_scf, ts_kpoint_scf |
2001 | 84 | use m_ts_charge, only : TS_RHOCORR_METHOD, TS_RHOCORR_FERMI | 84 | use m_ts_charge, only : TS_RHOCORR_METHOD, TS_RHOCORR_FERMI |
2002 | 85 | use m_ts_options, only : BTD_method | 85 | use m_ts_options, only : BTD_method |
2003 | 86 | use m_ts_options, only : TS_Analyze | 86 | use m_ts_options, only : TS_Analyze |
2004 | @@ -265,19 +265,19 @@ | |||
2005 | 265 | & (istep.ne.inicoor) .and. (.not.gamma_scf) ) then | 265 | & (istep.ne.inicoor) .and. (.not.gamma_scf) ) then |
2006 | 266 | 266 | ||
2007 | 267 | ! Will print k-points also | 267 | ! Will print k-points also |
2009 | 268 | call kpoint_delete(kpoints_scf) | 268 | call kpoint_delete(kpoint_scf) |
2010 | 269 | call setup_kpoint_scf( ucell ) | 269 | call setup_kpoint_scf( ucell ) |
2011 | 270 | 270 | ||
2012 | 271 | if ( TSmode ) then | 271 | if ( TSmode ) then |
2014 | 272 | call kpoint_delete( ts_kpoints_scf ) | 272 | call kpoint_delete( ts_kpoint_scf ) |
2015 | 273 | else | 273 | else |
2017 | 274 | call kpoint_nullify( ts_kpoints_scf ) | 274 | call kpoint_nullify( ts_kpoint_scf ) |
2018 | 275 | end if | 275 | end if |
2020 | 276 | call setup_ts_kpoint_scf( ucell, kpoints_scf ) | 276 | call setup_ts_kpoint_scf( ucell, kpoint_scf ) |
2021 | 277 | 277 | ||
2023 | 278 | call re_alloc( eo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, | 278 | call re_alloc( eo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, |
2024 | 279 | & 'eo', 'state_init') | 279 | & 'eo', 'state_init') |
2026 | 280 | call re_alloc( qo, 1, no_u, 1, spin%spinor, 1, kpoints_scf%N, | 280 | call re_alloc( qo, 1, no_u, 1, spin%spinor, 1, kpoint_scf%N, |
2027 | 281 | & 'qo', 'state_init' ) | 281 | & 'qo', 'state_init' ) |
2028 | 282 | 282 | ||
2029 | 283 | ! Find required supercell | 283 | ! Find required supercell |
2030 | 284 | 284 | ||
2031 | === modified file 'Src/ts_init.F90' | |||
2032 | --- Src/ts_init.F90 2018-05-25 11:12:14 +0000 | |||
2033 | +++ Src/ts_init.F90 2018-06-28 08:26:38 +0000 | |||
2034 | @@ -36,9 +36,9 @@ | |||
2035 | 36 | use m_ts_gf, only : do_Green, do_Green_Fermi | 36 | use m_ts_gf, only : do_Green, do_Green_Fermi |
2036 | 37 | use m_ts_electrode, only : init_Electrode_HS | 37 | use m_ts_electrode, only : init_Electrode_HS |
2037 | 38 | 38 | ||
2039 | 39 | use kpoint_scf_m, only : kpoints_scf | 39 | use kpoint_scf_m, only : kpoint_scf |
2040 | 40 | use ts_kpoint_scf_m, only : setup_ts_kpoint_scf | 40 | use ts_kpoint_scf_m, only : setup_ts_kpoint_scf |
2042 | 41 | use ts_kpoint_scf_m, only : ts_kpoints_scf, ts_Gamma_scf | 41 | use ts_kpoint_scf_m, only : ts_kpoint_scf, ts_Gamma_scf |
2043 | 42 | use m_ts_cctype | 42 | use m_ts_cctype |
2044 | 43 | use m_ts_electype | 43 | use m_ts_electype |
2045 | 44 | use m_ts_options ! Just everything (easier) | 44 | use m_ts_options ! Just everything (easier) |
2046 | @@ -91,11 +91,11 @@ | |||
2047 | 91 | call read_ts_elec( ucell, na_u, xa, lasto ) | 91 | call read_ts_elec( ucell, na_u, xa, lasto ) |
2048 | 92 | 92 | ||
2049 | 93 | ! Read in the k-points | 93 | ! Read in the k-points |
2051 | 94 | call setup_ts_kpoint_scf( ucell, kpoints_scf ) | 94 | call setup_ts_kpoint_scf( ucell, kpoint_scf ) |
2052 | 95 | 95 | ||
2053 | 96 | ! Read after electrode stuff | 96 | ! Read after electrode stuff |
2054 | 97 | call read_ts_after_Elec( ucell, nspin, na_u, xa, lasto, & | 97 | call read_ts_after_Elec( ucell, nspin, na_u, xa, lasto, & |
2056 | 98 | ts_kpoints_scf%k_cell, ts_kpoints_scf%k_displ) | 98 | ts_kpoint_scf%k_cell, ts_kpoint_scf%k_displ) |
2057 | 99 | 99 | ||
2058 | 100 | ! Print the options | 100 | ! Print the options |
2059 | 101 | call print_ts_options( ucell ) | 101 | call print_ts_options( ucell ) |
2060 | @@ -188,13 +188,13 @@ | |||
2061 | 188 | call init_Electrode_HS(Elecs(i)) | 188 | call init_Electrode_HS(Elecs(i)) |
2062 | 189 | 189 | ||
2063 | 190 | call do_Green(Elecs(i), & | 190 | call do_Green(Elecs(i), & |
2065 | 191 | ucell,ts_kpoints_scf%N,ts_kpoints_scf%k,ts_kpoints_scf%w, & | 191 | ucell,ts_kpoint_scf%N,ts_kpoint_scf%k,ts_kpoint_scf%w, & |
2066 | 192 | Elecs_xa_Eps, .false. ) | 192 | Elecs_xa_Eps, .false. ) |
2067 | 193 | 193 | ||
2068 | 194 | if ( TS_RHOCORR_METHOD == TS_RHOCORR_FERMI ) then | 194 | if ( TS_RHOCORR_METHOD == TS_RHOCORR_FERMI ) then |
2069 | 195 | 195 | ||
2070 | 196 | call do_Green_Fermi(mean_kT, Elecs(i), & | 196 | call do_Green_Fermi(mean_kT, Elecs(i), & |
2072 | 197 | ucell,ts_kpoints_scf%N,ts_kpoints_scf%k,ts_kpoints_scf%w, & | 197 | ucell,ts_kpoint_scf%N,ts_kpoint_scf%k,ts_kpoint_scf%w, & |
2073 | 198 | Elecs_xa_Eps, .false. ) | 198 | Elecs_xa_Eps, .false. ) |
2074 | 199 | 199 | ||
2075 | 200 | end if | 200 | end if |
2076 | 201 | 201 | ||
2077 | === modified file 'Src/ts_kpoint_scf.F90' | |||
2078 | --- Src/ts_kpoint_scf.F90 2018-05-25 11:12:14 +0000 | |||
2079 | +++ Src/ts_kpoint_scf.F90 2018-06-28 08:26:38 +0000 | |||
2080 | @@ -19,55 +19,69 @@ | |||
2081 | 19 | implicit none | 19 | implicit none |
2082 | 20 | 20 | ||
2083 | 21 | public :: setup_ts_kpoint_scf | 21 | public :: setup_ts_kpoint_scf |
2086 | 22 | public :: ts_kpoints_scf | 22 | public :: reset_ts_kpoint_scf |
2087 | 23 | public :: ts_gamma_scf | 23 | public :: ts_kpoint_scf |
2088 | 24 | public :: ts_gamma_SCF | ||
2089 | 24 | 25 | ||
2090 | 25 | private | 26 | private |
2091 | 26 | 27 | ||
2094 | 27 | logical, save :: ts_gamma_scf | 28 | logical, save :: ts_gamma_SCF |
2095 | 28 | type(kpoint_t), save :: ts_kpoints_scf | 29 | type(kpoint_t), save :: ts_kpoint_scf |
2096 | 29 | 30 | ||
2097 | 30 | contains | 31 | contains |
2098 | 31 | 32 | ||
2100 | 32 | subroutine setup_ts_kpoint_scf( ucell, kpoints_scf ) | 33 | subroutine setup_ts_kpoint_scf( ucell, kpoint_scf ) |
2101 | 33 | use parallel, only: Node | 34 | use parallel, only: Node |
2102 | 34 | use siesta_options, only: writek | 35 | use siesta_options, only: writek |
2103 | 35 | use m_spin, only: TrSym | 36 | use m_spin, only: TrSym |
2104 | 36 | use m_ts_global_vars, only : TSmode | 37 | use m_ts_global_vars, only : TSmode |
2105 | 37 | 38 | ||
2106 | 38 | real(dp), intent(in) :: ucell(3,3) | 39 | real(dp), intent(in) :: ucell(3,3) |
2114 | 39 | type(kpoint_t), intent(in) :: kpoints_scf | 40 | type(kpoint_t), intent(in) :: kpoint_scf |
2115 | 40 | 41 | ||
2116 | 41 | call kpoint_read(ts_kpoints_scf, 'TS', ucell, TrSym, process_k_cell=process_k_cell_displ) | 42 | call kpoint_read(ts_kpoint_scf, 'TS', ucell, TrSym, process_k_cell=process_k_cell_displ) |
2117 | 42 | 43 | ||
2118 | 43 | if ( ts_kpoints_scf%method == K_METHOD_NONE ) then | 44 | if ( ts_kpoint_scf%method == K_METHOD_NONE ) then |
2119 | 44 | 45 | ||
2120 | 45 | call kpoint_delete(ts_kpoints_scf) | 46 | call kpoint_delete(ts_kpoint_scf) |
2121 | 46 | 47 | ||
2122 | 47 | if ( TSmode ) then | 48 | if ( TSmode ) then |
2123 | 48 | ! The user hasn't specified anything. | 49 | ! The user hasn't specified anything. |
2124 | 49 | ! This means that we will use the default setting from siesta | 50 | ! This means that we will use the default setting from siesta |
2126 | 50 | call kpoint_read(ts_kpoints_scf, '', ucell, TrSym, process_k_cell=process_k_cell_displ) | 51 | call kpoint_read(ts_kpoint_scf, '', ucell, TrSym, process_k_cell=process_k_cell_displ) |
2127 | 51 | else | 52 | else |
2128 | 52 | ! To limit memory usage for very high number of k-points | 53 | ! To limit memory usage for very high number of k-points |
2130 | 53 | call kpoint_associate(ts_kpoints_scf, kpoints_scf) | 54 | call kpoint_associate(ts_kpoint_scf, kpoint_scf) |
2131 | 54 | end if | 55 | end if |
2132 | 55 | 56 | ||
2133 | 56 | end if | 57 | end if |
2134 | 57 | 58 | ||
2137 | 58 | ts_gamma_scf = (ts_kpoints_scf%N == 1 .and. & | 59 | ts_gamma_SCF = (ts_kpoint_scf%N == 1 .and. & |
2138 | 59 | dot_product(ts_kpoints_scf%k(:,1),ts_kpoints_scf%k(:,1)) < 1.0e-20_dp) | 60 | dot_product(ts_kpoint_scf%k(:,1),ts_kpoint_scf%k(:,1)) < 1.0e-20_dp) |
2139 | 60 | 61 | ||
2140 | 61 | ! Quick-return if non-IO or not a transiesta run | 62 | ! Quick-return if non-IO or not a transiesta run |
2141 | 62 | if ( .not. TSmode ) return | 63 | if ( .not. TSmode ) return |
2142 | 63 | if ( Node /= 0 ) return | 64 | if ( Node /= 0 ) return |
2143 | 64 | 65 | ||
2147 | 65 | call kpoint_write_stdout(ts_kpoints_scf, writek, 'transiesta') | 66 | call kpoint_write_stdout(ts_kpoint_scf, writek, 'transiesta') |
2148 | 66 | call kpoint_write_xml(ts_kpoints_scf, 'TS') | 67 | call kpoint_write_xml(ts_kpoint_scf, 'TS') |
2149 | 67 | call kpoint_write_file(ts_kpoints_scf, 'TS.KP') | 68 | call kpoint_write_file(ts_kpoint_scf, 'TS.KP') |
2150 | 68 | 69 | ||
2151 | 69 | end subroutine setup_ts_kpoint_scf | 70 | end subroutine setup_ts_kpoint_scf |
2152 | 70 | 71 | ||
2153 | 72 | subroutine reset_ts_kpoint_scf() | ||
2154 | 73 | use kpoint_scf_m, only: kpoint_scf | ||
2155 | 74 | |||
2156 | 75 | if ( kpoint_associated(ts_kpoint_scf, kpoint_scf) ) then | ||
2157 | 76 | call kpoint_nullify(ts_kpoint_scf) | ||
2158 | 77 | else | ||
2159 | 78 | call kpoint_delete(ts_kpoint_scf) | ||
2160 | 79 | end if | ||
2161 | 80 | ts_gamma_SCF = .true. | ||
2162 | 81 | |||
2163 | 82 | end subroutine reset_ts_kpoint_scf | ||
2164 | 83 | |||
2165 | 84 | |||
2166 | 71 | subroutine process_k_cell_displ(k_cell, k_displ) | 85 | subroutine process_k_cell_displ(k_cell, k_displ) |
2167 | 72 | use m_ts_global_vars, only : TSmode | 86 | use m_ts_global_vars, only : TSmode |
2168 | 73 | use m_ts_tdir, only: ts_tidx | 87 | use m_ts_tdir, only: ts_tidx |
2169 | 74 | 88 | ||
2170 | === modified file 'Src/wavefunctions.F90' | |||
2171 | --- Src/wavefunctions.F90 2018-06-26 13:02:38 +0000 | |||
2172 | +++ Src/wavefunctions.F90 2018-06-28 08:26:38 +0000 | |||
2173 | @@ -166,7 +166,7 @@ | |||
2174 | 166 | !*********************************** | 166 | !*********************************** |
2175 | 167 | use sparse_matrices, only: numh, maxnh, listh, listhptr, & | 167 | use sparse_matrices, only: numh, maxnh, listh, listhptr, & |
2176 | 168 | xijo | 168 | xijo |
2178 | 169 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | 169 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
2179 | 170 | use atomlist, only: no_l, no_u, indxuo | 170 | use atomlist, only: no_l, no_u, indxuo |
2180 | 171 | use m_spin, only: nspin | 171 | use m_spin, only: nspin |
2181 | 172 | integer :: ispin, nuo, nuotot | 172 | integer :: ispin, nuo, nuotot |
2182 | @@ -185,9 +185,9 @@ | |||
2183 | 185 | #endif | 185 | #endif |
2184 | 186 | Dnew(1:maxnh,1:nspin) = 0.0_dp | 186 | Dnew(1:maxnh,1:nspin) = 0.0_dp |
2185 | 187 | call m_allocate(Daux,no_u,no_u,m_storage) | 187 | call m_allocate(Daux,no_u,no_u,m_storage) |
2187 | 188 | Do ik = 1, kpoints_scf%N | 188 | Do ik = 1, kpoint_scf%N |
2188 | 189 | Do ispin =1, nspin | 189 | Do ispin =1, nspin |
2190 | 190 | wk = 2.00_dp*kpoints_scf%w(ik)/dble(nspin) | 190 | wk = 2.00_dp*kpoint_scf%w(ik)/dble(nspin) |
2191 | 191 | ! Calculating density matrix using MatrixSwitch. | 191 | ! Calculating density matrix using MatrixSwitch. |
2192 | 192 | call mm_multiply(wavef_ms(ik,ispin),'n',wavef_ms(ik,ispin),'c',Daux, & | 192 | call mm_multiply(wavef_ms(ik,ispin),'n',wavef_ms(ik,ispin),'c',Daux, & |
2193 | 193 | cmplx(wk,0.0_dp,dp),cmplx(0.0_dp,0.0_dp,dp),m_operation) | 193 | cmplx(wk,0.0_dp,dp),cmplx(0.0_dp,0.0_dp,dp),m_operation) |
2194 | @@ -198,9 +198,9 @@ | |||
2195 | 198 | juo = listh(ind) | 198 | juo = listh(ind) |
2196 | 199 | jo = indxuo(juo) | 199 | jo = indxuo(juo) |
2197 | 200 | IF (.NOT. gamma_scf) THEN | 200 | IF (.NOT. gamma_scf) THEN |
2201 | 201 | kxij = kpoints_scf%k(1,ik) * xijo(1,ind) + & | 201 | kxij = kpoint_scf%k(1,ik) * xijo(1,ind) + & |
2202 | 202 | kpoints_scf%k(2,ik) * xijo(2,ind) + & | 202 | kpoint_scf%k(2,ik) * xijo(2,ind) + & |
2203 | 203 | kpoints_scf%k(3,ik) * xijo(3,ind) | 203 | kpoint_scf%k(3,ik) * xijo(3,ind) |
2204 | 204 | ckxij = cos(kxij) | 204 | ckxij = cos(kxij) |
2205 | 205 | skxij = -sin(kxij) | 205 | skxij = -sin(kxij) |
2206 | 206 | ELSE | 206 | ELSE |
2207 | @@ -231,7 +231,7 @@ | |||
2208 | 231 | use parallelsubs, only: LocalToGlobalOrb | 231 | use parallelsubs, only: LocalToGlobalOrb |
2209 | 232 | use sparse_matrices, only: numh, maxnh, listh, listhptr, xijo | 232 | use sparse_matrices, only: numh, maxnh, listh, listhptr, xijo |
2210 | 233 | use sparse_matrices, only: H, S | 233 | use sparse_matrices, only: H, S |
2212 | 234 | use kpoint_scf_m, only: kpoints_scf, gamma_scf | 234 | use kpoint_scf_m, only: kpoint_scf, gamma_scf |
2213 | 235 | use atomlist, only: no_l, no_u, indxuo | 235 | use atomlist, only: no_l, no_u, indxuo |
2214 | 236 | use m_spin, only: nspin | 236 | use m_spin, only: nspin |
2215 | 237 | use MatrixSwitch | 237 | use MatrixSwitch |
2216 | @@ -259,9 +259,9 @@ | |||
2217 | 259 | Enew(1:maxnh,1:nspin) = 0.0_dp | 259 | Enew(1:maxnh,1:nspin) = 0.0_dp |
2218 | 260 | call m_allocate(S_1,no_u,no_u,m_storage) | 260 | call m_allocate(S_1,no_u,no_u,m_storage) |
2219 | 261 | call m_allocate(Eaux,no_u,no_u,m_storage) | 261 | call m_allocate(Eaux,no_u,no_u,m_storage) |
2221 | 262 | Do ik=1,kpoints_scf%N | 262 | Do ik=1,kpoint_scf%N |
2222 | 263 | Do ispin=1,nspin | 263 | Do ispin=1,nspin |
2224 | 264 | wk = 2.00_dp*kpoints_scf%w(ik)/dble(nspin) | 264 | wk = 2.00_dp*kpoint_scf%w(ik)/dble(nspin) |
2225 | 265 | nocc = wavef_ms(ik,ispin)%dim2 | 265 | nocc = wavef_ms(ik,ispin)%dim2 |
2226 | 266 | call m_allocate(psi,nocc,no_u,m_storage) | 266 | call m_allocate(psi,nocc,no_u,m_storage) |
2227 | 267 | call m_allocate (Hauxms,no_u, no_u, m_storage) | 267 | call m_allocate (Hauxms,no_u, no_u, m_storage) |
2228 | @@ -273,8 +273,8 @@ | |||
2229 | 273 | juo = listh(ind) | 273 | juo = listh(ind) |
2230 | 274 | jo = indxuo(juo) | 274 | jo = indxuo(juo) |
2231 | 275 | if( .not. gamma_scf ) then | 275 | if( .not. gamma_scf ) then |
2234 | 276 | kxij = kpoints_scf%k(1,ik)*xijo(1,ind) + kpoints_scf%k(2,ik)*xijo(2,ind) + & | 276 | kxij = kpoint_scf%k(1,ik)*xijo(1,ind) + kpoint_scf%k(2,ik)*xijo(2,ind) + & |
2235 | 277 | kpoints_scf%k(3,ik)*xijo(3,ind) | 277 | kpoint_scf%k(3,ik)*xijo(3,ind) |
2236 | 278 | ckxij = cos(kxij) | 278 | ckxij = cos(kxij) |
2237 | 279 | skxij = -sin(kxij) | 279 | skxij = -sin(kxij) |
2238 | 280 | else | 280 | else |
2239 | @@ -306,9 +306,9 @@ | |||
2240 | 306 | juo = listh(ind) | 306 | juo = listh(ind) |
2241 | 307 | jo = indxuo(juo) | 307 | jo = indxuo(juo) |
2242 | 308 | IF (.NOT. gamma_scf) THEN | 308 | IF (.NOT. gamma_scf) THEN |
2246 | 309 | kxij = kpoints_scf%k(1,ik) * xijo(1,ind) + & | 309 | kxij = kpoint_scf%k(1,ik) * xijo(1,ind) + & |
2247 | 310 | kpoints_scf%k(2,ik) * xijo(2,ind) + & | 310 | kpoint_scf%k(2,ik) * xijo(2,ind) + & |
2248 | 311 | kpoints_scf%k(3,ik) * xijo(3,ind) | 311 | kpoint_scf%k(3,ik) * xijo(3,ind) |
2249 | 312 | ckxij = cos(kxij) | 312 | ckxij = cos(kxij) |
2250 | 313 | skxij = -sin(kxij) | 313 | skxij = -sin(kxij) |
2251 | 314 | ELSE | 314 | ELSE |
2252 | 315 | 315 | ||
2253 | === modified file 'Src/writewave.F' | |||
2254 | --- Src/writewave.F 2018-06-26 13:02:38 +0000 | |||
2255 | +++ Src/writewave.F 2018-06-28 08:26:38 +0000 | |||
2256 | @@ -660,7 +660,7 @@ | |||
2257 | 660 | use parallel, only : Node, Nodes | 660 | use parallel, only : Node, Nodes |
2258 | 661 | use parallelsubs, only : GlobalToLocalOrb, WhichNodeOrb | 661 | use parallelsubs, only : GlobalToLocalOrb, WhichNodeOrb |
2259 | 662 | use units, only : eV | 662 | use units, only : eV |
2261 | 663 | use kpoint_scf_m, only: kpoints_scf | 663 | use kpoint_scf_m, only: kpoint_scf |
2262 | 664 | 664 | ||
2263 | 665 | #ifdef MPI | 665 | #ifdef MPI |
2264 | 666 | use mpi_siesta | 666 | use mpi_siesta |
2265 | @@ -739,7 +739,7 @@ | |||
2266 | 739 | $ // "wavefunction coefficients from WFSX file" | 739 | $ // "wavefunction coefficients from WFSX file" |
2267 | 740 | endif | 740 | endif |
2268 | 741 | if (scf_set) then | 741 | if (scf_set) then |
2270 | 742 | kpoint_weight = kpoints_scf%w(ik) | 742 | kpoint_weight = kpoint_scf%w(ik) |
2271 | 743 | else | 743 | else |
2272 | 744 | kpoint_weight = 1.0_dp | 744 | kpoint_weight = 1.0_dp |
2273 | 745 | endif | 745 | endif |
2274 | 746 | 746 | ||
2275 | === modified file 'Util/COOP/Makefile' | |||
2276 | --- Util/COOP/Makefile 2018-06-26 13:02:38 +0000 | |||
2277 | +++ Util/COOP/Makefile 2018-06-28 08:26:38 +0000 | |||
2278 | @@ -238,14 +238,6 @@ | |||
2279 | 238 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 238 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
2280 | 239 | fft.o: precision.o | 239 | fft.o: precision.o |
2281 | 240 | fft1d.o: local_sys.o parallel.o precision.o | 240 | fft1d.o: local_sys.o parallel.o precision.o |
2282 | 241 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
2283 | 242 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
2284 | 243 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
2285 | 244 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
2286 | 245 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
2287 | 246 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
2288 | 247 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
2289 | 248 | final.old.o: ts_kpoint_scf.o units.o | ||
2290 | 249 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 241 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
2291 | 250 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 242 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
2292 | 251 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 243 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
2293 | @@ -307,7 +299,11 @@ | |||
2294 | 307 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 299 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
2295 | 308 | kinefsm.o: precision.o | 300 | kinefsm.o: precision.o |
2296 | 309 | kpoint_convert.o: local_sys.o precision.o units.o | 301 | kpoint_convert.o: local_sys.o precision.o units.o |
2298 | 310 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 302 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2299 | 303 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2300 | 304 | kpoint_ldos.o: siesta_options.o | ||
2301 | 305 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2302 | 306 | kpoint_pdos.o: siesta_options.o | ||
2303 | 311 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 307 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2304 | 312 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 308 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
2305 | 313 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 309 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
2306 | @@ -321,9 +317,10 @@ | |||
2307 | 321 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 317 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
2308 | 322 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 318 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2309 | 323 | listsc.o: alloc.o | 319 | listsc.o: alloc.o |
2313 | 324 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 320 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
2314 | 325 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 321 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
2315 | 326 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 322 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
2316 | 323 | local_DOS.o: sparse_matrices.o units.o | ||
2317 | 327 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 324 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2318 | 328 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 325 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2319 | 329 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 326 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2320 | @@ -364,7 +361,7 @@ | |||
2321 | 364 | m_getopts.o: f2kcli.o | 361 | m_getopts.o: f2kcli.o |
2322 | 365 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 362 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
2323 | 366 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 363 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
2325 | 367 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 364 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
2326 | 368 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 365 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
2327 | 369 | m_hartree_add.o: parallel.o precision.o units.o | 366 | m_hartree_add.o: parallel.o precision.o units.o |
2328 | 370 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 367 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
2329 | @@ -667,8 +664,6 @@ | |||
2330 | 667 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 664 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
2331 | 668 | obc.o: alloc.o precision.o | 665 | obc.o: alloc.o precision.o |
2332 | 669 | ofc.o: alloc.o files.o precision.o units.o | 666 | ofc.o: alloc.o files.o precision.o units.o |
2333 | 670 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
2334 | 671 | old.o: precision.o | ||
2335 | 672 | on_subs.o: alloc.o onmod.o onmod.o | 667 | on_subs.o: alloc.o onmod.o onmod.o |
2336 | 673 | onmod.o: precision.o | 668 | onmod.o: precision.o |
2337 | 674 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 669 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
2338 | @@ -709,7 +704,7 @@ | |||
2339 | 709 | print_spin.o: siesta_cml.o sparse_matrices.o | 704 | print_spin.o: siesta_cml.o sparse_matrices.o |
2340 | 710 | printmatrix.o: alloc.o | 705 | printmatrix.o: alloc.o |
2341 | 711 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 706 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
2343 | 712 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 707 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
2344 | 713 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 708 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2345 | 714 | propor.o: local_sys.o precision.o | 709 | propor.o: local_sys.o precision.o |
2346 | 715 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 710 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2347 | @@ -793,10 +788,12 @@ | |||
2348 | 793 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 788 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
2349 | 794 | siesta_dicts.o: siesta_options.o | 789 | siesta_dicts.o: siesta_options.o |
2350 | 795 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 790 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
2352 | 796 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 791 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
2353 | 792 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
2354 | 797 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 793 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
2355 | 798 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 794 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
2356 | 799 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 795 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
2357 | 796 | siesta_end.o: ts_kpoint_scf.o | ||
2358 | 800 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 797 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
2359 | 801 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 798 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
2360 | 802 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 799 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
2361 | @@ -814,15 +811,15 @@ | |||
2362 | 814 | siesta_geom.o: precision.o | 811 | siesta_geom.o: precision.o |
2363 | 815 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 812 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
2364 | 816 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 813 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2374 | 817 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 814 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
2375 | 818 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 815 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
2376 | 819 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 816 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
2377 | 820 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 817 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
2378 | 821 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 818 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
2379 | 822 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 819 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
2380 | 823 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 820 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
2381 | 824 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 821 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
2382 | 825 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 822 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
2383 | 826 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 823 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
2384 | 827 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 824 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
2385 | 828 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 825 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
2386 | @@ -877,8 +874,8 @@ | |||
2387 | 877 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 874 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
2388 | 878 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 875 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
2389 | 879 | ts_init.o: ts_kpoint_scf.o | 876 | ts_init.o: ts_kpoint_scf.o |
2392 | 880 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 877 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
2393 | 881 | ts_kpoint_scf.o: precision.o siesta_options.o | 878 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
2394 | 882 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 879 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
2395 | 883 | ts_show_regions.o: precision.o units.o | 880 | ts_show_regions.o: precision.o units.o |
2396 | 884 | typecell.o: precision.o | 881 | typecell.o: precision.o |
2397 | @@ -980,6 +977,8 @@ | |||
2398 | 980 | diagmemory.o: memoryinfo.o | 977 | diagmemory.o: memoryinfo.o |
2399 | 981 | f90sockets.o: fsockets.o | 978 | f90sockets.o: fsockets.o |
2400 | 982 | fsiesta.o: fsiesta_sockets.o | 979 | fsiesta.o: fsiesta_sockets.o |
2401 | 980 | kpoint_dos_m.o: kpoint_dos.o | ||
2402 | 981 | kpoint_ldos_m.o: kpoint_ldos.o | ||
2403 | 983 | kpoint_pdos_m.o: kpoint_pdos.o | 982 | kpoint_pdos_m.o: kpoint_pdos.o |
2404 | 984 | kpoint_scf_m.o: kpoint_scf.o | 983 | kpoint_scf_m.o: kpoint_scf.o |
2405 | 985 | kpoint_t_m.o: kpoint_t.o | 984 | kpoint_t_m.o: kpoint_t.o |
2406 | 986 | 985 | ||
2407 | === modified file 'Util/Denchar/Src/Makefile' | |||
2408 | --- Util/Denchar/Src/Makefile 2018-06-26 13:02:38 +0000 | |||
2409 | +++ Util/Denchar/Src/Makefile 2018-06-28 08:26:38 +0000 | |||
2410 | @@ -312,14 +312,6 @@ | |||
2411 | 312 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 312 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
2412 | 313 | fft.o: precision.o | 313 | fft.o: precision.o |
2413 | 314 | fft1d.o: local_sys.o parallel.o precision.o | 314 | fft1d.o: local_sys.o parallel.o precision.o |
2414 | 315 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
2415 | 316 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
2416 | 317 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
2417 | 318 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
2418 | 319 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
2419 | 320 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
2420 | 321 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
2421 | 322 | final.old.o: ts_kpoint_scf.o units.o | ||
2422 | 323 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 315 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
2423 | 324 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 316 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
2424 | 325 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 317 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
2425 | @@ -381,7 +373,11 @@ | |||
2426 | 381 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 373 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
2427 | 382 | kinefsm.o: precision.o | 374 | kinefsm.o: precision.o |
2428 | 383 | kpoint_convert.o: local_sys.o precision.o units.o | 375 | kpoint_convert.o: local_sys.o precision.o units.o |
2430 | 384 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 376 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2431 | 377 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2432 | 378 | kpoint_ldos.o: siesta_options.o | ||
2433 | 379 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2434 | 380 | kpoint_pdos.o: siesta_options.o | ||
2435 | 385 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 381 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2436 | 386 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 382 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
2437 | 387 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 383 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
2438 | @@ -395,9 +391,10 @@ | |||
2439 | 395 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 391 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
2440 | 396 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 392 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2441 | 397 | listsc.o: alloc.o | 393 | listsc.o: alloc.o |
2445 | 398 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 394 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
2446 | 399 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 395 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
2447 | 400 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 396 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
2448 | 397 | local_DOS.o: sparse_matrices.o units.o | ||
2449 | 401 | 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 |
2450 | 402 | 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 |
2451 | 403 | 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 |
2452 | @@ -438,7 +435,7 @@ | |||
2453 | 438 | m_getopts.o: f2kcli.o | 435 | m_getopts.o: f2kcli.o |
2454 | 439 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 436 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
2455 | 440 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 437 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
2457 | 441 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 438 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
2458 | 442 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 439 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
2459 | 443 | m_hartree_add.o: parallel.o precision.o units.o | 440 | m_hartree_add.o: parallel.o precision.o units.o |
2460 | 444 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 441 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
2461 | @@ -741,8 +738,6 @@ | |||
2462 | 741 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 738 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
2463 | 742 | obc.o: alloc.o precision.o | 739 | obc.o: alloc.o precision.o |
2464 | 743 | ofc.o: alloc.o files.o precision.o units.o | 740 | ofc.o: alloc.o files.o precision.o units.o |
2465 | 744 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
2466 | 745 | old.o: precision.o | ||
2467 | 746 | on_subs.o: alloc.o onmod.o onmod.o | 741 | on_subs.o: alloc.o onmod.o onmod.o |
2468 | 747 | onmod.o: precision.o | 742 | onmod.o: precision.o |
2469 | 748 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 743 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
2470 | @@ -783,7 +778,7 @@ | |||
2471 | 783 | print_spin.o: siesta_cml.o sparse_matrices.o | 778 | print_spin.o: siesta_cml.o sparse_matrices.o |
2472 | 784 | printmatrix.o: alloc.o | 779 | printmatrix.o: alloc.o |
2473 | 785 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 780 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
2475 | 786 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 781 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
2476 | 787 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 782 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2477 | 788 | propor.o: local_sys.o precision.o | 783 | propor.o: local_sys.o precision.o |
2478 | 789 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 784 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2479 | @@ -867,10 +862,12 @@ | |||
2480 | 867 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 862 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
2481 | 868 | siesta_dicts.o: siesta_options.o | 863 | siesta_dicts.o: siesta_options.o |
2482 | 869 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 864 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
2484 | 870 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 865 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
2485 | 866 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
2486 | 871 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 867 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
2487 | 872 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 868 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
2488 | 873 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 869 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
2489 | 870 | siesta_end.o: ts_kpoint_scf.o | ||
2490 | 874 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 871 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
2491 | 875 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 872 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
2492 | 876 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 873 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
2493 | @@ -888,15 +885,15 @@ | |||
2494 | 888 | siesta_geom.o: precision.o | 885 | siesta_geom.o: precision.o |
2495 | 889 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 886 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
2496 | 890 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 887 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2506 | 891 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 888 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
2507 | 892 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 889 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
2508 | 893 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 890 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
2509 | 894 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 891 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
2510 | 895 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 892 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
2511 | 896 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 893 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
2512 | 897 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 894 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
2513 | 898 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 895 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
2514 | 899 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 896 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
2515 | 900 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 897 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
2516 | 901 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 898 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
2517 | 902 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 899 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
2518 | @@ -951,8 +948,8 @@ | |||
2519 | 951 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 948 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
2520 | 952 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 949 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
2521 | 953 | ts_init.o: ts_kpoint_scf.o | 950 | ts_init.o: ts_kpoint_scf.o |
2524 | 954 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 951 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
2525 | 955 | ts_kpoint_scf.o: precision.o siesta_options.o | 952 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
2526 | 956 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 953 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
2527 | 957 | ts_show_regions.o: precision.o units.o | 954 | ts_show_regions.o: precision.o units.o |
2528 | 958 | typecell.o: precision.o | 955 | typecell.o: precision.o |
2529 | @@ -1059,6 +1056,8 @@ | |||
2530 | 1059 | diagmemory.o: memoryinfo.o | 1056 | diagmemory.o: memoryinfo.o |
2531 | 1060 | f90sockets.o: fsockets.o | 1057 | f90sockets.o: fsockets.o |
2532 | 1061 | fsiesta.o: fsiesta_sockets.o | 1058 | fsiesta.o: fsiesta_sockets.o |
2533 | 1059 | kpoint_dos_m.o: kpoint_dos.o | ||
2534 | 1060 | kpoint_ldos_m.o: kpoint_ldos.o | ||
2535 | 1062 | kpoint_pdos_m.o: kpoint_pdos.o | 1061 | kpoint_pdos_m.o: kpoint_pdos.o |
2536 | 1063 | kpoint_scf_m.o: kpoint_scf.o | 1062 | kpoint_scf_m.o: kpoint_scf.o |
2537 | 1064 | kpoint_t_m.o: kpoint_t.o | 1063 | kpoint_t_m.o: kpoint_t.o |
2538 | 1065 | 1064 | ||
2539 | === modified file 'Util/Gen-basis/Makefile' | |||
2540 | --- Util/Gen-basis/Makefile 2018-06-26 13:02:38 +0000 | |||
2541 | +++ Util/Gen-basis/Makefile 2018-06-28 08:26:38 +0000 | |||
2542 | @@ -302,14 +302,6 @@ | |||
2543 | 302 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 302 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
2544 | 303 | fft.o: precision.o | 303 | fft.o: precision.o |
2545 | 304 | fft1d.o: local_sys.o parallel.o precision.o | 304 | fft1d.o: local_sys.o parallel.o precision.o |
2546 | 305 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
2547 | 306 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
2548 | 307 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
2549 | 308 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
2550 | 309 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
2551 | 310 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
2552 | 311 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
2553 | 312 | final.old.o: ts_kpoint_scf.o units.o | ||
2554 | 313 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 305 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
2555 | 314 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 306 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
2556 | 315 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 307 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
2557 | @@ -371,7 +363,11 @@ | |||
2558 | 371 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 363 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
2559 | 372 | kinefsm.o: precision.o | 364 | kinefsm.o: precision.o |
2560 | 373 | kpoint_convert.o: local_sys.o precision.o units.o | 365 | kpoint_convert.o: local_sys.o precision.o units.o |
2562 | 374 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 366 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2563 | 367 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2564 | 368 | kpoint_ldos.o: siesta_options.o | ||
2565 | 369 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2566 | 370 | kpoint_pdos.o: siesta_options.o | ||
2567 | 375 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 371 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2568 | 376 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 372 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
2569 | 377 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 373 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
2570 | @@ -385,9 +381,10 @@ | |||
2571 | 385 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 381 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
2572 | 386 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 382 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2573 | 387 | listsc.o: alloc.o | 383 | listsc.o: alloc.o |
2577 | 388 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 384 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
2578 | 389 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 385 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
2579 | 390 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 386 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
2580 | 387 | local_DOS.o: sparse_matrices.o units.o | ||
2581 | 391 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 388 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2582 | 392 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 389 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2583 | 393 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 390 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2584 | @@ -428,7 +425,7 @@ | |||
2585 | 428 | m_getopts.o: f2kcli.o | 425 | m_getopts.o: f2kcli.o |
2586 | 429 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 426 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
2587 | 430 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 427 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
2589 | 431 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 428 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
2590 | 432 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 429 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
2591 | 433 | m_hartree_add.o: parallel.o precision.o units.o | 430 | m_hartree_add.o: parallel.o precision.o units.o |
2592 | 434 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 431 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
2593 | @@ -731,8 +728,6 @@ | |||
2594 | 731 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 728 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
2595 | 732 | obc.o: alloc.o precision.o | 729 | obc.o: alloc.o precision.o |
2596 | 733 | ofc.o: alloc.o files.o precision.o units.o | 730 | ofc.o: alloc.o files.o precision.o units.o |
2597 | 734 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
2598 | 735 | old.o: precision.o | ||
2599 | 736 | on_subs.o: alloc.o onmod.o onmod.o | 731 | on_subs.o: alloc.o onmod.o onmod.o |
2600 | 737 | onmod.o: precision.o | 732 | onmod.o: precision.o |
2601 | 738 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 733 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
2602 | @@ -773,7 +768,7 @@ | |||
2603 | 773 | print_spin.o: siesta_cml.o sparse_matrices.o | 768 | print_spin.o: siesta_cml.o sparse_matrices.o |
2604 | 774 | printmatrix.o: alloc.o | 769 | printmatrix.o: alloc.o |
2605 | 775 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 770 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
2607 | 776 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 771 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
2608 | 777 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 772 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2609 | 778 | propor.o: local_sys.o precision.o | 773 | propor.o: local_sys.o precision.o |
2610 | 779 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 774 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2611 | @@ -857,10 +852,12 @@ | |||
2612 | 857 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 852 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
2613 | 858 | siesta_dicts.o: siesta_options.o | 853 | siesta_dicts.o: siesta_options.o |
2614 | 859 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 854 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
2616 | 860 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 855 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
2617 | 856 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
2618 | 861 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 857 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
2619 | 862 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 858 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
2620 | 863 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 859 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
2621 | 860 | siesta_end.o: ts_kpoint_scf.o | ||
2622 | 864 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 861 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
2623 | 865 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 862 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
2624 | 866 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 863 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
2625 | @@ -878,15 +875,15 @@ | |||
2626 | 878 | siesta_geom.o: precision.o | 875 | siesta_geom.o: precision.o |
2627 | 879 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 876 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
2628 | 880 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 877 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2638 | 881 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 878 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
2639 | 882 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 879 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
2640 | 883 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 880 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
2641 | 884 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 881 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
2642 | 885 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 882 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
2643 | 886 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 883 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
2644 | 887 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 884 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
2645 | 888 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 885 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
2646 | 889 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 886 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
2647 | 890 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 887 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
2648 | 891 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 888 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
2649 | 892 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 889 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
2650 | @@ -941,8 +938,8 @@ | |||
2651 | 941 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 938 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
2652 | 942 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 939 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
2653 | 943 | ts_init.o: ts_kpoint_scf.o | 940 | ts_init.o: ts_kpoint_scf.o |
2656 | 944 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 941 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
2657 | 945 | ts_kpoint_scf.o: precision.o siesta_options.o | 942 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
2658 | 946 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 943 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
2659 | 947 | ts_show_regions.o: precision.o units.o | 944 | ts_show_regions.o: precision.o units.o |
2660 | 948 | typecell.o: precision.o | 945 | typecell.o: precision.o |
2661 | @@ -1034,6 +1031,8 @@ | |||
2662 | 1034 | diagmemory.o: memoryinfo.o | 1031 | diagmemory.o: memoryinfo.o |
2663 | 1035 | f90sockets.o: fsockets.o | 1032 | f90sockets.o: fsockets.o |
2664 | 1036 | fsiesta.o: fsiesta_sockets.o | 1033 | fsiesta.o: fsiesta_sockets.o |
2665 | 1034 | kpoint_dos_m.o: kpoint_dos.o | ||
2666 | 1035 | kpoint_ldos_m.o: kpoint_ldos.o | ||
2667 | 1037 | kpoint_pdos_m.o: kpoint_pdos.o | 1036 | kpoint_pdos_m.o: kpoint_pdos.o |
2668 | 1038 | kpoint_scf_m.o: kpoint_scf.o | 1037 | kpoint_scf_m.o: kpoint_scf.o |
2669 | 1039 | kpoint_t_m.o: kpoint_t.o | 1038 | kpoint_t_m.o: kpoint_t.o |
2670 | 1040 | 1039 | ||
2671 | === modified file 'Util/Grimme/Makefile' | |||
2672 | --- Util/Grimme/Makefile 2018-06-26 13:02:38 +0000 | |||
2673 | +++ Util/Grimme/Makefile 2018-06-28 08:26:38 +0000 | |||
2674 | @@ -240,14 +240,6 @@ | |||
2675 | 240 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 240 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
2676 | 241 | fft.o: precision.o | 241 | fft.o: precision.o |
2677 | 242 | fft1d.o: local_sys.o parallel.o precision.o | 242 | fft1d.o: local_sys.o parallel.o precision.o |
2678 | 243 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
2679 | 244 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
2680 | 245 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
2681 | 246 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
2682 | 247 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
2683 | 248 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
2684 | 249 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
2685 | 250 | final.old.o: ts_kpoint_scf.o units.o | ||
2686 | 251 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 243 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
2687 | 252 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 244 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
2688 | 253 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 245 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
2689 | @@ -309,7 +301,11 @@ | |||
2690 | 309 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 301 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
2691 | 310 | kinefsm.o: precision.o | 302 | kinefsm.o: precision.o |
2692 | 311 | kpoint_convert.o: local_sys.o precision.o units.o | 303 | kpoint_convert.o: local_sys.o precision.o units.o |
2694 | 312 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 304 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2695 | 305 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2696 | 306 | kpoint_ldos.o: siesta_options.o | ||
2697 | 307 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2698 | 308 | kpoint_pdos.o: siesta_options.o | ||
2699 | 313 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 309 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2700 | 314 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 310 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
2701 | 315 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 311 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
2702 | @@ -323,9 +319,10 @@ | |||
2703 | 323 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 319 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
2704 | 324 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 320 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2705 | 325 | listsc.o: alloc.o | 321 | listsc.o: alloc.o |
2709 | 326 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 322 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
2710 | 327 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 323 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
2711 | 328 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 324 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
2712 | 325 | local_DOS.o: sparse_matrices.o units.o | ||
2713 | 329 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 326 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2714 | 330 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 327 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2715 | 331 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 328 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2716 | @@ -366,7 +363,7 @@ | |||
2717 | 366 | m_getopts.o: f2kcli.o | 363 | m_getopts.o: f2kcli.o |
2718 | 367 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 364 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
2719 | 368 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 365 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
2721 | 369 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 366 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
2722 | 370 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 367 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
2723 | 371 | m_hartree_add.o: parallel.o precision.o units.o | 368 | m_hartree_add.o: parallel.o precision.o units.o |
2724 | 372 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 369 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
2725 | @@ -669,8 +666,6 @@ | |||
2726 | 669 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 666 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
2727 | 670 | obc.o: alloc.o precision.o | 667 | obc.o: alloc.o precision.o |
2728 | 671 | ofc.o: alloc.o files.o precision.o units.o | 668 | ofc.o: alloc.o files.o precision.o units.o |
2729 | 672 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
2730 | 673 | old.o: precision.o | ||
2731 | 674 | on_subs.o: alloc.o onmod.o onmod.o | 669 | on_subs.o: alloc.o onmod.o onmod.o |
2732 | 675 | onmod.o: precision.o | 670 | onmod.o: precision.o |
2733 | 676 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 671 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
2734 | @@ -711,7 +706,7 @@ | |||
2735 | 711 | print_spin.o: siesta_cml.o sparse_matrices.o | 706 | print_spin.o: siesta_cml.o sparse_matrices.o |
2736 | 712 | printmatrix.o: alloc.o | 707 | printmatrix.o: alloc.o |
2737 | 713 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 708 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
2739 | 714 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 709 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
2740 | 715 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 710 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2741 | 716 | propor.o: local_sys.o precision.o | 711 | propor.o: local_sys.o precision.o |
2742 | 717 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 712 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2743 | @@ -795,10 +790,12 @@ | |||
2744 | 795 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 790 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
2745 | 796 | siesta_dicts.o: siesta_options.o | 791 | siesta_dicts.o: siesta_options.o |
2746 | 797 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 792 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
2748 | 798 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 793 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
2749 | 794 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
2750 | 799 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 795 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
2751 | 800 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 796 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
2752 | 801 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 797 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
2753 | 798 | siesta_end.o: ts_kpoint_scf.o | ||
2754 | 802 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 799 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
2755 | 803 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 800 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
2756 | 804 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 801 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
2757 | @@ -816,15 +813,15 @@ | |||
2758 | 816 | siesta_geom.o: precision.o | 813 | siesta_geom.o: precision.o |
2759 | 817 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 814 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
2760 | 818 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 815 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2770 | 819 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 816 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
2771 | 820 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 817 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
2772 | 821 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 818 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
2773 | 822 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 819 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
2774 | 823 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 820 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
2775 | 824 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 821 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
2776 | 825 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 822 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
2777 | 826 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 823 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
2778 | 827 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 824 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
2779 | 828 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 825 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
2780 | 829 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 826 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
2781 | 830 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 827 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
2782 | @@ -879,8 +876,8 @@ | |||
2783 | 879 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 876 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
2784 | 880 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 877 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
2785 | 881 | ts_init.o: ts_kpoint_scf.o | 878 | ts_init.o: ts_kpoint_scf.o |
2788 | 882 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 879 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
2789 | 883 | ts_kpoint_scf.o: precision.o siesta_options.o | 880 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
2790 | 884 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 881 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
2791 | 885 | ts_show_regions.o: precision.o units.o | 882 | ts_show_regions.o: precision.o units.o |
2792 | 886 | typecell.o: precision.o | 883 | typecell.o: precision.o |
2793 | @@ -970,6 +967,8 @@ | |||
2794 | 970 | diagmemory.o: memoryinfo.o | 967 | diagmemory.o: memoryinfo.o |
2795 | 971 | f90sockets.o: fsockets.o | 968 | f90sockets.o: fsockets.o |
2796 | 972 | fsiesta.o: fsiesta_sockets.o | 969 | fsiesta.o: fsiesta_sockets.o |
2797 | 970 | kpoint_dos_m.o: kpoint_dos.o | ||
2798 | 971 | kpoint_ldos_m.o: kpoint_ldos.o | ||
2799 | 973 | kpoint_pdos_m.o: kpoint_pdos.o | 972 | kpoint_pdos_m.o: kpoint_pdos.o |
2800 | 974 | kpoint_scf_m.o: kpoint_scf.o | 973 | kpoint_scf_m.o: kpoint_scf.o |
2801 | 975 | kpoint_t_m.o: kpoint_t.o | 974 | kpoint_t_m.o: kpoint_t.o |
2802 | 976 | 975 | ||
2803 | === modified file 'Util/Helpers/Makefile' | |||
2804 | --- Util/Helpers/Makefile 2018-06-26 13:02:38 +0000 | |||
2805 | +++ Util/Helpers/Makefile 2018-06-28 08:26:38 +0000 | |||
2806 | @@ -243,14 +243,6 @@ | |||
2807 | 243 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 243 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
2808 | 244 | fft.o: precision.o | 244 | fft.o: precision.o |
2809 | 245 | fft1d.o: local_sys.o parallel.o precision.o | 245 | fft1d.o: local_sys.o parallel.o precision.o |
2810 | 246 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
2811 | 247 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
2812 | 248 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
2813 | 249 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
2814 | 250 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
2815 | 251 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
2816 | 252 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
2817 | 253 | final.old.o: ts_kpoint_scf.o units.o | ||
2818 | 254 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 246 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
2819 | 255 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 247 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
2820 | 256 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 248 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
2821 | @@ -312,7 +304,11 @@ | |||
2822 | 312 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 304 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
2823 | 313 | kinefsm.o: precision.o | 305 | kinefsm.o: precision.o |
2824 | 314 | kpoint_convert.o: local_sys.o precision.o units.o | 306 | kpoint_convert.o: local_sys.o precision.o units.o |
2826 | 315 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 307 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2827 | 308 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2828 | 309 | kpoint_ldos.o: siesta_options.o | ||
2829 | 310 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2830 | 311 | kpoint_pdos.o: siesta_options.o | ||
2831 | 316 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 312 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2832 | 317 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 313 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
2833 | 318 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 314 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
2834 | @@ -326,9 +322,10 @@ | |||
2835 | 326 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 322 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
2836 | 327 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 323 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2837 | 328 | listsc.o: alloc.o | 324 | listsc.o: alloc.o |
2841 | 329 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 325 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
2842 | 330 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 326 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
2843 | 331 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 327 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
2844 | 328 | local_DOS.o: sparse_matrices.o units.o | ||
2845 | 332 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 329 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2846 | 333 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 330 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2847 | 334 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 331 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2848 | @@ -369,7 +366,7 @@ | |||
2849 | 369 | m_getopts.o: f2kcli.o | 366 | m_getopts.o: f2kcli.o |
2850 | 370 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 367 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
2851 | 371 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 368 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
2853 | 372 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 369 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
2854 | 373 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 370 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
2855 | 374 | m_hartree_add.o: parallel.o precision.o units.o | 371 | m_hartree_add.o: parallel.o precision.o units.o |
2856 | 375 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 372 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
2857 | @@ -672,8 +669,6 @@ | |||
2858 | 672 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 669 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
2859 | 673 | obc.o: alloc.o precision.o | 670 | obc.o: alloc.o precision.o |
2860 | 674 | ofc.o: alloc.o files.o precision.o units.o | 671 | ofc.o: alloc.o files.o precision.o units.o |
2861 | 675 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
2862 | 676 | old.o: precision.o | ||
2863 | 677 | on_subs.o: alloc.o onmod.o onmod.o | 672 | on_subs.o: alloc.o onmod.o onmod.o |
2864 | 678 | onmod.o: precision.o | 673 | onmod.o: precision.o |
2865 | 679 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 674 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
2866 | @@ -714,7 +709,7 @@ | |||
2867 | 714 | print_spin.o: siesta_cml.o sparse_matrices.o | 709 | print_spin.o: siesta_cml.o sparse_matrices.o |
2868 | 715 | printmatrix.o: alloc.o | 710 | printmatrix.o: alloc.o |
2869 | 716 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 711 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
2871 | 717 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 712 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
2872 | 718 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 713 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
2873 | 719 | propor.o: local_sys.o precision.o | 714 | propor.o: local_sys.o precision.o |
2874 | 720 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 715 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
2875 | @@ -798,10 +793,12 @@ | |||
2876 | 798 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 793 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
2877 | 799 | siesta_dicts.o: siesta_options.o | 794 | siesta_dicts.o: siesta_options.o |
2878 | 800 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 795 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
2880 | 801 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 796 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
2881 | 797 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
2882 | 802 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 798 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
2883 | 803 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 799 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
2884 | 804 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 800 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
2885 | 801 | siesta_end.o: ts_kpoint_scf.o | ||
2886 | 805 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 802 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
2887 | 806 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 803 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
2888 | 807 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 804 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
2889 | @@ -819,15 +816,15 @@ | |||
2890 | 819 | siesta_geom.o: precision.o | 816 | siesta_geom.o: precision.o |
2891 | 820 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 817 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
2892 | 821 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 818 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
2902 | 822 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 819 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
2903 | 823 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 820 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
2904 | 824 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 821 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
2905 | 825 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 822 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
2906 | 826 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 823 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
2907 | 827 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 824 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
2908 | 828 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 825 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
2909 | 829 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 826 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
2910 | 830 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 827 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
2911 | 831 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 828 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
2912 | 832 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 829 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
2913 | 833 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 830 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
2914 | @@ -882,8 +879,8 @@ | |||
2915 | 882 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 879 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
2916 | 883 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 880 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
2917 | 884 | ts_init.o: ts_kpoint_scf.o | 881 | ts_init.o: ts_kpoint_scf.o |
2920 | 885 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 882 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
2921 | 886 | ts_kpoint_scf.o: precision.o siesta_options.o | 883 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
2922 | 887 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 884 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
2923 | 888 | ts_show_regions.o: precision.o units.o | 885 | ts_show_regions.o: precision.o units.o |
2924 | 889 | typecell.o: precision.o | 886 | typecell.o: precision.o |
2925 | @@ -973,6 +970,8 @@ | |||
2926 | 973 | diagmemory.o: memoryinfo.o | 970 | diagmemory.o: memoryinfo.o |
2927 | 974 | f90sockets.o: fsockets.o | 971 | f90sockets.o: fsockets.o |
2928 | 975 | fsiesta.o: fsiesta_sockets.o | 972 | fsiesta.o: fsiesta_sockets.o |
2929 | 973 | kpoint_dos_m.o: kpoint_dos.o | ||
2930 | 974 | kpoint_ldos_m.o: kpoint_ldos.o | ||
2931 | 976 | kpoint_pdos_m.o: kpoint_pdos.o | 975 | kpoint_pdos_m.o: kpoint_pdos.o |
2932 | 977 | kpoint_scf_m.o: kpoint_scf.o | 976 | kpoint_scf_m.o: kpoint_scf.o |
2933 | 978 | kpoint_t_m.o: kpoint_t.o | 977 | kpoint_t_m.o: kpoint_t.o |
2934 | 979 | 978 | ||
2935 | === modified file 'Util/STM/ol-stm/Src/Makefile' | |||
2936 | --- Util/STM/ol-stm/Src/Makefile 2018-06-26 13:02:38 +0000 | |||
2937 | +++ Util/STM/ol-stm/Src/Makefile 2018-06-28 08:26:38 +0000 | |||
2938 | @@ -325,14 +325,6 @@ | |||
2939 | 325 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 325 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
2940 | 326 | fft.o: precision.o | 326 | fft.o: precision.o |
2941 | 327 | fft1d.o: local_sys.o parallel.o precision.o | 327 | fft1d.o: local_sys.o parallel.o precision.o |
2942 | 328 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
2943 | 329 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
2944 | 330 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
2945 | 331 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
2946 | 332 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
2947 | 333 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
2948 | 334 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
2949 | 335 | final.old.o: ts_kpoint_scf.o units.o | ||
2950 | 336 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 328 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
2951 | 337 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 329 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
2952 | 338 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 330 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
2953 | @@ -394,7 +386,11 @@ | |||
2954 | 394 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 386 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
2955 | 395 | kinefsm.o: precision.o | 387 | kinefsm.o: precision.o |
2956 | 396 | kpoint_convert.o: local_sys.o precision.o units.o | 388 | kpoint_convert.o: local_sys.o precision.o units.o |
2958 | 397 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 389 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2959 | 390 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2960 | 391 | kpoint_ldos.o: siesta_options.o | ||
2961 | 392 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
2962 | 393 | kpoint_pdos.o: siesta_options.o | ||
2963 | 398 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 394 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
2964 | 399 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 395 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
2965 | 400 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 396 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
2966 | @@ -408,9 +404,10 @@ | |||
2967 | 408 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 404 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
2968 | 409 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 405 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
2969 | 410 | listsc.o: alloc.o | 406 | listsc.o: alloc.o |
2973 | 411 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 407 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
2974 | 412 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 408 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
2975 | 413 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 409 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
2976 | 410 | local_DOS.o: sparse_matrices.o units.o | ||
2977 | 414 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 411 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
2978 | 415 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 412 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
2979 | 416 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 413 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
2980 | @@ -451,7 +448,7 @@ | |||
2981 | 451 | m_getopts.o: f2kcli.o | 448 | m_getopts.o: f2kcli.o |
2982 | 452 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 449 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
2983 | 453 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 450 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
2985 | 454 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 451 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
2986 | 455 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 452 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
2987 | 456 | m_hartree_add.o: parallel.o precision.o units.o | 453 | m_hartree_add.o: parallel.o precision.o units.o |
2988 | 457 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 454 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
2989 | @@ -754,8 +751,6 @@ | |||
2990 | 754 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 751 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
2991 | 755 | obc.o: alloc.o precision.o | 752 | obc.o: alloc.o precision.o |
2992 | 756 | ofc.o: alloc.o files.o precision.o units.o | 753 | ofc.o: alloc.o files.o precision.o units.o |
2993 | 757 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
2994 | 758 | old.o: precision.o | ||
2995 | 759 | on_subs.o: alloc.o onmod.o onmod.o | 754 | on_subs.o: alloc.o onmod.o onmod.o |
2996 | 760 | onmod.o: precision.o | 755 | onmod.o: precision.o |
2997 | 761 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 756 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
2998 | @@ -796,7 +791,7 @@ | |||
2999 | 796 | print_spin.o: siesta_cml.o sparse_matrices.o | 791 | print_spin.o: siesta_cml.o sparse_matrices.o |
3000 | 797 | printmatrix.o: alloc.o | 792 | printmatrix.o: alloc.o |
3001 | 798 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 793 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
3003 | 799 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 794 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
3004 | 800 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 795 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3005 | 801 | propor.o: local_sys.o precision.o | 796 | propor.o: local_sys.o precision.o |
3006 | 802 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 797 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3007 | @@ -880,10 +875,12 @@ | |||
3008 | 880 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 875 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
3009 | 881 | siesta_dicts.o: siesta_options.o | 876 | siesta_dicts.o: siesta_options.o |
3010 | 882 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 877 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
3012 | 883 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 878 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
3013 | 879 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
3014 | 884 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 880 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
3015 | 885 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 881 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
3016 | 886 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 882 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
3017 | 883 | siesta_end.o: ts_kpoint_scf.o | ||
3018 | 887 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 884 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
3019 | 888 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 885 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
3020 | 889 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 886 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
3021 | @@ -901,15 +898,15 @@ | |||
3022 | 901 | siesta_geom.o: precision.o | 898 | siesta_geom.o: precision.o |
3023 | 902 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 899 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
3024 | 903 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 900 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3034 | 904 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 901 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
3035 | 905 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 902 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
3036 | 906 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 903 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
3037 | 907 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 904 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
3038 | 908 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 905 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
3039 | 909 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 906 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
3040 | 910 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 907 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
3041 | 911 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 908 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
3042 | 912 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 909 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
3043 | 913 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 910 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
3044 | 914 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 911 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
3045 | 915 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 912 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
3046 | @@ -964,8 +961,8 @@ | |||
3047 | 964 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 961 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
3048 | 965 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 962 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
3049 | 966 | ts_init.o: ts_kpoint_scf.o | 963 | ts_init.o: ts_kpoint_scf.o |
3052 | 967 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 964 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
3053 | 968 | ts_kpoint_scf.o: precision.o siesta_options.o | 965 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
3054 | 969 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 966 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
3055 | 970 | ts_show_regions.o: precision.o units.o | 967 | ts_show_regions.o: precision.o units.o |
3056 | 971 | typecell.o: precision.o | 968 | typecell.o: precision.o |
3057 | @@ -1060,6 +1057,8 @@ | |||
3058 | 1060 | diagmemory.o: memoryinfo.o | 1057 | diagmemory.o: memoryinfo.o |
3059 | 1061 | f90sockets.o: fsockets.o | 1058 | f90sockets.o: fsockets.o |
3060 | 1062 | fsiesta.o: fsiesta_sockets.o | 1059 | fsiesta.o: fsiesta_sockets.o |
3061 | 1060 | kpoint_dos_m.o: kpoint_dos.o | ||
3062 | 1061 | kpoint_ldos_m.o: kpoint_ldos.o | ||
3063 | 1063 | kpoint_pdos_m.o: kpoint_pdos.o | 1062 | kpoint_pdos_m.o: kpoint_pdos.o |
3064 | 1064 | kpoint_scf_m.o: kpoint_scf.o | 1063 | kpoint_scf_m.o: kpoint_scf.o |
3065 | 1065 | kpoint_t_m.o: kpoint_t.o | 1064 | kpoint_t_m.o: kpoint_t.o |
3066 | 1066 | 1065 | ||
3067 | === modified file 'Util/SpPivot/Makefile' | |||
3068 | --- Util/SpPivot/Makefile 2018-06-26 13:02:38 +0000 | |||
3069 | +++ Util/SpPivot/Makefile 2018-06-28 08:26:38 +0000 | |||
3070 | @@ -254,14 +254,6 @@ | |||
3071 | 254 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 254 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
3072 | 255 | fft.o: precision.o | 255 | fft.o: precision.o |
3073 | 256 | fft1d.o: local_sys.o parallel.o precision.o | 256 | fft1d.o: local_sys.o parallel.o precision.o |
3074 | 257 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
3075 | 258 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
3076 | 259 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
3077 | 260 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
3078 | 261 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
3079 | 262 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
3080 | 263 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
3081 | 264 | final.old.o: ts_kpoint_scf.o units.o | ||
3082 | 265 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 257 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
3083 | 266 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 258 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
3084 | 267 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 259 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
3085 | @@ -323,7 +315,11 @@ | |||
3086 | 323 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 315 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
3087 | 324 | kinefsm.o: precision.o | 316 | kinefsm.o: precision.o |
3088 | 325 | kpoint_convert.o: local_sys.o precision.o units.o | 317 | kpoint_convert.o: local_sys.o precision.o units.o |
3090 | 326 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 318 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3091 | 319 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3092 | 320 | kpoint_ldos.o: siesta_options.o | ||
3093 | 321 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3094 | 322 | kpoint_pdos.o: siesta_options.o | ||
3095 | 327 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 323 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3096 | 328 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 324 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
3097 | 329 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 325 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
3098 | @@ -337,9 +333,10 @@ | |||
3099 | 337 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 333 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
3100 | 338 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 334 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3101 | 339 | listsc.o: alloc.o | 335 | listsc.o: alloc.o |
3105 | 340 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 336 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
3106 | 341 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 337 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
3107 | 342 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 338 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
3108 | 339 | local_DOS.o: sparse_matrices.o units.o | ||
3109 | 343 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 340 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3110 | 344 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 341 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3111 | 345 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 342 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3112 | @@ -380,7 +377,7 @@ | |||
3113 | 380 | m_getopts.o: f2kcli.o | 377 | m_getopts.o: f2kcli.o |
3114 | 381 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 378 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
3115 | 382 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 379 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
3117 | 383 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 380 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
3118 | 384 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 381 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
3119 | 385 | m_hartree_add.o: parallel.o precision.o units.o | 382 | m_hartree_add.o: parallel.o precision.o units.o |
3120 | 386 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 383 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
3121 | @@ -683,8 +680,6 @@ | |||
3122 | 683 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 680 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
3123 | 684 | obc.o: alloc.o precision.o | 681 | obc.o: alloc.o precision.o |
3124 | 685 | ofc.o: alloc.o files.o precision.o units.o | 682 | ofc.o: alloc.o files.o precision.o units.o |
3125 | 686 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
3126 | 687 | old.o: precision.o | ||
3127 | 688 | on_subs.o: alloc.o onmod.o onmod.o | 683 | on_subs.o: alloc.o onmod.o onmod.o |
3128 | 689 | onmod.o: precision.o | 684 | onmod.o: precision.o |
3129 | 690 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 685 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
3130 | @@ -725,7 +720,7 @@ | |||
3131 | 725 | print_spin.o: siesta_cml.o sparse_matrices.o | 720 | print_spin.o: siesta_cml.o sparse_matrices.o |
3132 | 726 | printmatrix.o: alloc.o | 721 | printmatrix.o: alloc.o |
3133 | 727 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 722 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
3135 | 728 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 723 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
3136 | 729 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 724 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3137 | 730 | propor.o: local_sys.o precision.o | 725 | propor.o: local_sys.o precision.o |
3138 | 731 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 726 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3139 | @@ -809,10 +804,12 @@ | |||
3140 | 809 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 804 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
3141 | 810 | siesta_dicts.o: siesta_options.o | 805 | siesta_dicts.o: siesta_options.o |
3142 | 811 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 806 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
3144 | 812 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 807 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
3145 | 808 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
3146 | 813 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 809 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
3147 | 814 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 810 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
3148 | 815 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 811 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
3149 | 812 | siesta_end.o: ts_kpoint_scf.o | ||
3150 | 816 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 813 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
3151 | 817 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 814 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
3152 | 818 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 815 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
3153 | @@ -830,15 +827,15 @@ | |||
3154 | 830 | siesta_geom.o: precision.o | 827 | siesta_geom.o: precision.o |
3155 | 831 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 828 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
3156 | 832 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 829 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3166 | 833 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 830 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
3167 | 834 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 831 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
3168 | 835 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 832 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
3169 | 836 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 833 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
3170 | 837 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 834 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
3171 | 838 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 835 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
3172 | 839 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 836 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
3173 | 840 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 837 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
3174 | 841 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 838 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
3175 | 842 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 839 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
3176 | 843 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 840 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
3177 | 844 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 841 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
3178 | @@ -893,8 +890,8 @@ | |||
3179 | 893 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 890 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
3180 | 894 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 891 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
3181 | 895 | ts_init.o: ts_kpoint_scf.o | 892 | ts_init.o: ts_kpoint_scf.o |
3184 | 896 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 893 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
3185 | 897 | ts_kpoint_scf.o: precision.o siesta_options.o | 894 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
3186 | 898 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 895 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
3187 | 899 | ts_show_regions.o: precision.o units.o | 896 | ts_show_regions.o: precision.o units.o |
3188 | 900 | typecell.o: precision.o | 897 | typecell.o: precision.o |
3189 | @@ -986,6 +983,8 @@ | |||
3190 | 986 | diagmemory.o: memoryinfo.o | 983 | diagmemory.o: memoryinfo.o |
3191 | 987 | f90sockets.o: fsockets.o | 984 | f90sockets.o: fsockets.o |
3192 | 988 | fsiesta.o: fsiesta_sockets.o | 985 | fsiesta.o: fsiesta_sockets.o |
3193 | 986 | kpoint_dos_m.o: kpoint_dos.o | ||
3194 | 987 | kpoint_ldos_m.o: kpoint_ldos.o | ||
3195 | 989 | kpoint_pdos_m.o: kpoint_pdos.o | 988 | kpoint_pdos_m.o: kpoint_pdos.o |
3196 | 990 | kpoint_scf_m.o: kpoint_scf.o | 989 | kpoint_scf_m.o: kpoint_scf.o |
3197 | 991 | kpoint_t_m.o: kpoint_t.o | 990 | kpoint_t_m.o: kpoint_t.o |
3198 | 992 | 991 | ||
3199 | === modified file 'Util/TS/TBtrans/Makefile' | |||
3200 | --- Util/TS/TBtrans/Makefile 2018-06-26 13:02:38 +0000 | |||
3201 | +++ Util/TS/TBtrans/Makefile 2018-06-28 08:26:38 +0000 | |||
3202 | @@ -512,14 +512,6 @@ | |||
3203 | 512 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 512 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
3204 | 513 | fft.o: precision.o | 513 | fft.o: precision.o |
3205 | 514 | fft1d.o: local_sys.o parallel.o precision.o | 514 | fft1d.o: local_sys.o parallel.o precision.o |
3206 | 515 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
3207 | 516 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
3208 | 517 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
3209 | 518 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
3210 | 519 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
3211 | 520 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
3212 | 521 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
3213 | 522 | final.old.o: ts_kpoint_scf.o units.o | ||
3214 | 523 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 515 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
3215 | 524 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 516 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
3216 | 525 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 517 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
3217 | @@ -581,7 +573,11 @@ | |||
3218 | 581 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 573 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
3219 | 582 | kinefsm.o: precision.o | 574 | kinefsm.o: precision.o |
3220 | 583 | kpoint_convert.o: local_sys.o precision.o units.o | 575 | kpoint_convert.o: local_sys.o precision.o units.o |
3222 | 584 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 576 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3223 | 577 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3224 | 578 | kpoint_ldos.o: siesta_options.o | ||
3225 | 579 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3226 | 580 | kpoint_pdos.o: siesta_options.o | ||
3227 | 585 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 581 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3228 | 586 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 582 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
3229 | 587 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 583 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
3230 | @@ -595,9 +591,10 @@ | |||
3231 | 595 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 591 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
3232 | 596 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 592 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3233 | 597 | listsc.o: alloc.o | 593 | listsc.o: alloc.o |
3237 | 598 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 594 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
3238 | 599 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 595 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
3239 | 600 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 596 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
3240 | 597 | local_DOS.o: sparse_matrices.o units.o | ||
3241 | 601 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 598 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3242 | 602 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 599 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3243 | 603 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 600 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3244 | @@ -638,7 +635,7 @@ | |||
3245 | 638 | m_getopts.o: f2kcli.o | 635 | m_getopts.o: f2kcli.o |
3246 | 639 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 636 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
3247 | 640 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 637 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
3249 | 641 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 638 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
3250 | 642 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 639 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
3251 | 643 | m_hartree_add.o: parallel.o precision.o units.o | 640 | m_hartree_add.o: parallel.o precision.o units.o |
3252 | 644 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 641 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
3253 | @@ -941,8 +938,6 @@ | |||
3254 | 941 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 938 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
3255 | 942 | obc.o: alloc.o precision.o | 939 | obc.o: alloc.o precision.o |
3256 | 943 | ofc.o: alloc.o files.o precision.o units.o | 940 | ofc.o: alloc.o files.o precision.o units.o |
3257 | 944 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
3258 | 945 | old.o: precision.o | ||
3259 | 946 | on_subs.o: alloc.o onmod.o onmod.o | 941 | on_subs.o: alloc.o onmod.o onmod.o |
3260 | 947 | onmod.o: precision.o | 942 | onmod.o: precision.o |
3261 | 948 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 943 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
3262 | @@ -983,7 +978,7 @@ | |||
3263 | 983 | print_spin.o: siesta_cml.o sparse_matrices.o | 978 | print_spin.o: siesta_cml.o sparse_matrices.o |
3264 | 984 | printmatrix.o: alloc.o | 979 | printmatrix.o: alloc.o |
3265 | 985 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 980 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
3267 | 986 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 981 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
3268 | 987 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 982 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3269 | 988 | propor.o: local_sys.o precision.o | 983 | propor.o: local_sys.o precision.o |
3270 | 989 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 984 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3271 | @@ -1067,10 +1062,12 @@ | |||
3272 | 1067 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 1062 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
3273 | 1068 | siesta_dicts.o: siesta_options.o | 1063 | siesta_dicts.o: siesta_options.o |
3274 | 1069 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 1064 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
3276 | 1070 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 1065 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
3277 | 1066 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
3278 | 1071 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 1067 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
3279 | 1072 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 1068 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
3280 | 1073 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 1069 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
3281 | 1070 | siesta_end.o: ts_kpoint_scf.o | ||
3282 | 1074 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 1071 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
3283 | 1075 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 1072 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
3284 | 1076 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 1073 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
3285 | @@ -1088,15 +1085,15 @@ | |||
3286 | 1088 | siesta_geom.o: precision.o | 1085 | siesta_geom.o: precision.o |
3287 | 1089 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 1086 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
3288 | 1090 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 1087 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3298 | 1091 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 1088 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
3299 | 1092 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 1089 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
3300 | 1093 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 1090 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
3301 | 1094 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 1091 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
3302 | 1095 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 1092 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
3303 | 1096 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 1093 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
3304 | 1097 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 1094 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
3305 | 1098 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 1095 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
3306 | 1099 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 1096 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
3307 | 1100 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 1097 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
3308 | 1101 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 1098 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
3309 | 1102 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 1099 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
3310 | @@ -1151,8 +1148,8 @@ | |||
3311 | 1151 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 1148 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
3312 | 1152 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 1149 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
3313 | 1153 | ts_init.o: ts_kpoint_scf.o | 1150 | ts_init.o: ts_kpoint_scf.o |
3316 | 1154 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 1151 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
3317 | 1155 | ts_kpoint_scf.o: precision.o siesta_options.o | 1152 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
3318 | 1156 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 1153 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
3319 | 1157 | ts_show_regions.o: precision.o units.o | 1154 | ts_show_regions.o: precision.o units.o |
3320 | 1158 | typecell.o: precision.o | 1155 | typecell.o: precision.o |
3321 | @@ -1332,6 +1329,8 @@ | |||
3322 | 1332 | diagmemory.o: memoryinfo.o | 1329 | diagmemory.o: memoryinfo.o |
3323 | 1333 | f90sockets.o: fsockets.o | 1330 | f90sockets.o: fsockets.o |
3324 | 1334 | fsiesta.o: fsiesta_sockets.o | 1331 | fsiesta.o: fsiesta_sockets.o |
3325 | 1332 | kpoint_dos_m.o: kpoint_dos.o | ||
3326 | 1333 | kpoint_ldos_m.o: kpoint_ldos.o | ||
3327 | 1335 | kpoint_pdos_m.o: kpoint_pdos.o | 1334 | kpoint_pdos_m.o: kpoint_pdos.o |
3328 | 1336 | kpoint_scf_m.o: kpoint_scf.o | 1335 | kpoint_scf_m.o: kpoint_scf.o |
3329 | 1337 | kpoint_t_m.o: kpoint_t.o | 1336 | kpoint_t_m.o: kpoint_t.o |
3330 | 1338 | 1337 | ||
3331 | === modified file 'Util/TS/ts2ts/Makefile' | |||
3332 | --- Util/TS/ts2ts/Makefile 2018-06-26 13:02:38 +0000 | |||
3333 | +++ Util/TS/ts2ts/Makefile 2018-06-28 08:26:38 +0000 | |||
3334 | @@ -247,14 +247,6 @@ | |||
3335 | 247 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 247 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
3336 | 248 | fft.o: precision.o | 248 | fft.o: precision.o |
3337 | 249 | fft1d.o: local_sys.o parallel.o precision.o | 249 | fft1d.o: local_sys.o parallel.o precision.o |
3338 | 250 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
3339 | 251 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
3340 | 252 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
3341 | 253 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
3342 | 254 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
3343 | 255 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
3344 | 256 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
3345 | 257 | final.old.o: ts_kpoint_scf.o units.o | ||
3346 | 258 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 250 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
3347 | 259 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 251 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
3348 | 260 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 252 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
3349 | @@ -316,7 +308,11 @@ | |||
3350 | 316 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 308 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
3351 | 317 | kinefsm.o: precision.o | 309 | kinefsm.o: precision.o |
3352 | 318 | kpoint_convert.o: local_sys.o precision.o units.o | 310 | kpoint_convert.o: local_sys.o precision.o units.o |
3354 | 319 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 311 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3355 | 312 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3356 | 313 | kpoint_ldos.o: siesta_options.o | ||
3357 | 314 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3358 | 315 | kpoint_pdos.o: siesta_options.o | ||
3359 | 320 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 316 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3360 | 321 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 317 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
3361 | 322 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 318 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
3362 | @@ -330,9 +326,10 @@ | |||
3363 | 330 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 326 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
3364 | 331 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 327 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3365 | 332 | listsc.o: alloc.o | 328 | listsc.o: alloc.o |
3369 | 333 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 329 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
3370 | 334 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 330 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
3371 | 335 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 331 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
3372 | 332 | local_DOS.o: sparse_matrices.o units.o | ||
3373 | 336 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 333 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3374 | 337 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 334 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3375 | 338 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 335 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3376 | @@ -373,7 +370,7 @@ | |||
3377 | 373 | m_getopts.o: f2kcli.o | 370 | m_getopts.o: f2kcli.o |
3378 | 374 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 371 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
3379 | 375 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 372 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
3381 | 376 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 373 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
3382 | 377 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 374 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
3383 | 378 | m_hartree_add.o: parallel.o precision.o units.o | 375 | m_hartree_add.o: parallel.o precision.o units.o |
3384 | 379 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 376 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
3385 | @@ -676,8 +673,6 @@ | |||
3386 | 676 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 673 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
3387 | 677 | obc.o: alloc.o precision.o | 674 | obc.o: alloc.o precision.o |
3388 | 678 | ofc.o: alloc.o files.o precision.o units.o | 675 | ofc.o: alloc.o files.o precision.o units.o |
3389 | 679 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
3390 | 680 | old.o: precision.o | ||
3391 | 681 | on_subs.o: alloc.o onmod.o onmod.o | 676 | on_subs.o: alloc.o onmod.o onmod.o |
3392 | 682 | onmod.o: precision.o | 677 | onmod.o: precision.o |
3393 | 683 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 678 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
3394 | @@ -718,7 +713,7 @@ | |||
3395 | 718 | print_spin.o: siesta_cml.o sparse_matrices.o | 713 | print_spin.o: siesta_cml.o sparse_matrices.o |
3396 | 719 | printmatrix.o: alloc.o | 714 | printmatrix.o: alloc.o |
3397 | 720 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 715 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
3399 | 721 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 716 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
3400 | 722 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 717 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3401 | 723 | propor.o: local_sys.o precision.o | 718 | propor.o: local_sys.o precision.o |
3402 | 724 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 719 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3403 | @@ -802,10 +797,12 @@ | |||
3404 | 802 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 797 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
3405 | 803 | siesta_dicts.o: siesta_options.o | 798 | siesta_dicts.o: siesta_options.o |
3406 | 804 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 799 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
3408 | 805 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 800 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
3409 | 801 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
3410 | 806 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 802 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
3411 | 807 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 803 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
3412 | 808 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 804 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
3413 | 805 | siesta_end.o: ts_kpoint_scf.o | ||
3414 | 809 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 806 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
3415 | 810 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 807 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
3416 | 811 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 808 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
3417 | @@ -823,15 +820,15 @@ | |||
3418 | 823 | siesta_geom.o: precision.o | 820 | siesta_geom.o: precision.o |
3419 | 824 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 821 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
3420 | 825 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 822 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3430 | 826 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 823 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
3431 | 827 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 824 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
3432 | 828 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 825 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
3433 | 829 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 826 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
3434 | 830 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 827 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
3435 | 831 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 828 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
3436 | 832 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 829 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
3437 | 833 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 830 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
3438 | 834 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 831 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
3439 | 835 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 832 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
3440 | 836 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 833 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
3441 | 837 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 834 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
3442 | @@ -886,8 +883,8 @@ | |||
3443 | 886 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 883 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
3444 | 887 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 884 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
3445 | 888 | ts_init.o: ts_kpoint_scf.o | 885 | ts_init.o: ts_kpoint_scf.o |
3448 | 889 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 886 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
3449 | 890 | ts_kpoint_scf.o: precision.o siesta_options.o | 887 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
3450 | 891 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 888 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
3451 | 892 | ts_show_regions.o: precision.o units.o | 889 | ts_show_regions.o: precision.o units.o |
3452 | 893 | typecell.o: precision.o | 890 | typecell.o: precision.o |
3453 | @@ -977,6 +974,8 @@ | |||
3454 | 977 | diagmemory.o: memoryinfo.o | 974 | diagmemory.o: memoryinfo.o |
3455 | 978 | f90sockets.o: fsockets.o | 975 | f90sockets.o: fsockets.o |
3456 | 979 | fsiesta.o: fsiesta_sockets.o | 976 | fsiesta.o: fsiesta_sockets.o |
3457 | 977 | kpoint_dos_m.o: kpoint_dos.o | ||
3458 | 978 | kpoint_ldos_m.o: kpoint_ldos.o | ||
3459 | 980 | kpoint_pdos_m.o: kpoint_pdos.o | 979 | kpoint_pdos_m.o: kpoint_pdos.o |
3460 | 981 | kpoint_scf_m.o: kpoint_scf.o | 980 | kpoint_scf_m.o: kpoint_scf.o |
3461 | 982 | kpoint_t_m.o: kpoint_t.o | 981 | kpoint_t_m.o: kpoint_t.o |
3462 | 983 | 982 | ||
3463 | === modified file 'Util/TS/tshs2tshs/Makefile' | |||
3464 | --- Util/TS/tshs2tshs/Makefile 2018-06-26 13:02:38 +0000 | |||
3465 | +++ Util/TS/tshs2tshs/Makefile 2018-06-28 08:26:38 +0000 | |||
3466 | @@ -315,14 +315,6 @@ | |||
3467 | 315 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 315 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
3468 | 316 | fft.o: precision.o | 316 | fft.o: precision.o |
3469 | 317 | fft1d.o: local_sys.o parallel.o precision.o | 317 | fft1d.o: local_sys.o parallel.o precision.o |
3470 | 318 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
3471 | 319 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
3472 | 320 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
3473 | 321 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
3474 | 322 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
3475 | 323 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
3476 | 324 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
3477 | 325 | final.old.o: ts_kpoint_scf.o units.o | ||
3478 | 326 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 318 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
3479 | 327 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 319 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
3480 | 328 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 320 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
3481 | @@ -384,7 +376,11 @@ | |||
3482 | 384 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 376 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
3483 | 385 | kinefsm.o: precision.o | 377 | kinefsm.o: precision.o |
3484 | 386 | kpoint_convert.o: local_sys.o precision.o units.o | 378 | kpoint_convert.o: local_sys.o precision.o units.o |
3486 | 387 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 379 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3487 | 380 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3488 | 381 | kpoint_ldos.o: siesta_options.o | ||
3489 | 382 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3490 | 383 | kpoint_pdos.o: siesta_options.o | ||
3491 | 388 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 384 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3492 | 389 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 385 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
3493 | 390 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 386 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
3494 | @@ -398,9 +394,10 @@ | |||
3495 | 398 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 394 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
3496 | 399 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 395 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3497 | 400 | listsc.o: alloc.o | 396 | listsc.o: alloc.o |
3501 | 401 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 397 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
3502 | 402 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 398 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
3503 | 403 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 399 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
3504 | 400 | local_DOS.o: sparse_matrices.o units.o | ||
3505 | 404 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 401 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3506 | 405 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 402 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3507 | 406 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 403 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3508 | @@ -441,7 +438,7 @@ | |||
3509 | 441 | m_getopts.o: f2kcli.o | 438 | m_getopts.o: f2kcli.o |
3510 | 442 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 439 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
3511 | 443 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 440 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
3513 | 444 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 441 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
3514 | 445 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 442 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
3515 | 446 | m_hartree_add.o: parallel.o precision.o units.o | 443 | m_hartree_add.o: parallel.o precision.o units.o |
3516 | 447 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 444 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
3517 | @@ -744,8 +741,6 @@ | |||
3518 | 744 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 741 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
3519 | 745 | obc.o: alloc.o precision.o | 742 | obc.o: alloc.o precision.o |
3520 | 746 | ofc.o: alloc.o files.o precision.o units.o | 743 | ofc.o: alloc.o files.o precision.o units.o |
3521 | 747 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
3522 | 748 | old.o: precision.o | ||
3523 | 749 | on_subs.o: alloc.o onmod.o onmod.o | 744 | on_subs.o: alloc.o onmod.o onmod.o |
3524 | 750 | onmod.o: precision.o | 745 | onmod.o: precision.o |
3525 | 751 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 746 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
3526 | @@ -786,7 +781,7 @@ | |||
3527 | 786 | print_spin.o: siesta_cml.o sparse_matrices.o | 781 | print_spin.o: siesta_cml.o sparse_matrices.o |
3528 | 787 | printmatrix.o: alloc.o | 782 | printmatrix.o: alloc.o |
3529 | 788 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 783 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
3531 | 789 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 784 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
3532 | 790 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 785 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3533 | 791 | propor.o: local_sys.o precision.o | 786 | propor.o: local_sys.o precision.o |
3534 | 792 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 787 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3535 | @@ -870,10 +865,12 @@ | |||
3536 | 870 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 865 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
3537 | 871 | siesta_dicts.o: siesta_options.o | 866 | siesta_dicts.o: siesta_options.o |
3538 | 872 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 867 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
3540 | 873 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 868 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
3541 | 869 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
3542 | 874 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 870 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
3543 | 875 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 871 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
3544 | 876 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 872 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
3545 | 873 | siesta_end.o: ts_kpoint_scf.o | ||
3546 | 877 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 874 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
3547 | 878 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 875 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
3548 | 879 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 876 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
3549 | @@ -891,15 +888,15 @@ | |||
3550 | 891 | siesta_geom.o: precision.o | 888 | siesta_geom.o: precision.o |
3551 | 892 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 889 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
3552 | 893 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 890 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3562 | 894 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 891 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
3563 | 895 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 892 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
3564 | 896 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 893 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
3565 | 897 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 894 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
3566 | 898 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 895 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
3567 | 899 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 896 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
3568 | 900 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 897 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
3569 | 901 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 898 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
3570 | 902 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 899 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
3571 | 903 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 900 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
3572 | 904 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 901 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
3573 | 905 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 902 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
3574 | @@ -954,8 +951,8 @@ | |||
3575 | 954 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 951 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
3576 | 955 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 952 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
3577 | 956 | ts_init.o: ts_kpoint_scf.o | 953 | ts_init.o: ts_kpoint_scf.o |
3580 | 957 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 954 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
3581 | 958 | ts_kpoint_scf.o: precision.o siesta_options.o | 955 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
3582 | 959 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 956 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
3583 | 960 | ts_show_regions.o: precision.o units.o | 957 | ts_show_regions.o: precision.o units.o |
3584 | 961 | typecell.o: precision.o | 958 | typecell.o: precision.o |
3585 | @@ -1048,6 +1045,8 @@ | |||
3586 | 1048 | diagmemory.o: memoryinfo.o | 1045 | diagmemory.o: memoryinfo.o |
3587 | 1049 | f90sockets.o: fsockets.o | 1046 | f90sockets.o: fsockets.o |
3588 | 1050 | fsiesta.o: fsiesta_sockets.o | 1047 | fsiesta.o: fsiesta_sockets.o |
3589 | 1048 | kpoint_dos_m.o: kpoint_dos.o | ||
3590 | 1049 | kpoint_ldos_m.o: kpoint_ldos.o | ||
3591 | 1051 | kpoint_pdos_m.o: kpoint_pdos.o | 1050 | kpoint_pdos_m.o: kpoint_pdos.o |
3592 | 1052 | kpoint_scf_m.o: kpoint_scf.o | 1051 | kpoint_scf_m.o: kpoint_scf.o |
3593 | 1053 | kpoint_t_m.o: kpoint_t.o | 1052 | kpoint_t_m.o: kpoint_t.o |
3594 | 1054 | 1053 | ||
3595 | === modified file 'Util/VCA/Makefile' | |||
3596 | --- Util/VCA/Makefile 2018-06-26 13:02:38 +0000 | |||
3597 | +++ Util/VCA/Makefile 2018-06-28 08:26:38 +0000 | |||
3598 | @@ -273,14 +273,6 @@ | |||
3599 | 273 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o | 273 | fft.o: alloc.o fft1d.o local_sys.o m_timer.o mesh.o parallel.o parallelsubs.o |
3600 | 274 | fft.o: precision.o | 274 | fft.o: precision.o |
3601 | 275 | fft1d.o: local_sys.o parallel.o precision.o | 275 | fft1d.o: local_sys.o parallel.o precision.o |
3602 | 276 | final.old.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | ||
3603 | 277 | final.old.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o ldau.o | ||
3604 | 278 | final.old.o: ldau_specs.o local_sys.o m_dipol.o m_energies.o m_forces.o m_hsx.o | ||
3605 | 279 | final.old.o: m_mpi_utils.o m_ncdf_siesta.o m_ntm.o m_spin.o m_steps.o | ||
3606 | 280 | final.old.o: m_stress.o m_ts_global_vars.o m_ts_io.o m_ts_options.o metaforce.o | ||
3607 | 281 | final.old.o: molecularmechanics.o naefs.o nlefsm.o overfsm.o parallel.o | ||
3608 | 282 | final.old.o: siesta_geom.o siesta_options.o sparse_matrices.o spinorbit.o | ||
3609 | 283 | final.old.o: ts_kpoint_scf.o units.o | ||
3610 | 284 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o | 276 | final_H_f_stress.o: alloc.o atomlist.o class_SpData2D.o class_SpData2D.o |
3611 | 285 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o | 277 | final_H_f_stress.o: compute_max_diff.o dnaefs.o files.o grdsam.o kinefsm.o |
3612 | 286 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o | 278 | final_H_f_stress.o: ldau.o ldau_specs.o local_sys.o m_dipol.o m_energies.o |
3613 | @@ -342,7 +334,11 @@ | |||
3614 | 342 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | 334 | kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o |
3615 | 343 | kinefsm.o: precision.o | 335 | kinefsm.o: precision.o |
3616 | 344 | kpoint_convert.o: local_sys.o precision.o units.o | 336 | kpoint_convert.o: local_sys.o precision.o units.o |
3618 | 345 | kpoint_pdos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 337 | kpoint_dos.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3619 | 338 | kpoint_ldos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3620 | 339 | kpoint_ldos.o: siesta_options.o | ||
3621 | 340 | kpoint_pdos.o: kpoint_dos.o kpoint_t.o m_spin.o parallel.o precision.o | ||
3622 | 341 | kpoint_pdos.o: siesta_options.o | ||
3623 | 346 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o | 342 | kpoint_scf.o: kpoint_t.o m_spin.o parallel.o precision.o siesta_options.o |
3624 | 347 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o | 343 | kpoint_t.o: alloc.o files.o find_kgrid.o m_char.o m_io.o m_os.o minvec.o |
3625 | 348 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o | 344 | kpoint_t.o: parallel.o precision.o siesta_cml.o units.o |
3626 | @@ -356,9 +352,10 @@ | |||
3627 | 356 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o | 352 | ldau_specs.o: basis_specs.o basis_types.o interpolation.o local_sys.o m_cite.o |
3628 | 357 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o | 353 | ldau_specs.o: parallel.o precision.o pseudopotential.o radial.o units.o |
3629 | 358 | listsc.o: alloc.o | 354 | listsc.o: alloc.o |
3633 | 359 | local_DOS.o: atomlist.o dhscf.o diagon.o files.o kpoint_scf.o local_sys.o | 355 | local_DOS.o: alloc.o atomlist.o dhscf.o diagon.o files.o kpoint_ldos.o |
3634 | 360 | local_DOS.o: m_energies.o m_eo.o m_forces.o m_ntm.o m_spin.o parallel.o | 356 | local_DOS.o: kpoint_scf.o local_sys.o m_energies.o m_eo.o m_forces.o m_ntm.o |
3635 | 361 | local_DOS.o: siesta_geom.o siesta_options.o sparse_matrices.o | 357 | local_DOS.o: m_spin.o parallel.o precision.o siesta_geom.o siesta_options.o |
3636 | 358 | local_DOS.o: sparse_matrices.o units.o | ||
3637 | 362 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o | 359 | m_broyddj.o: alloc.o local_sys.o m_mpi_utils.o parallel.o precision.o |
3638 | 363 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o | 360 | m_broyddj_nocomm.o: alloc.o local_sys.o parallel.o precision.o |
3639 | 364 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o | 361 | m_broyden_mixing.o: alloc.o m_broyddj.o m_mpi_utils.o parallel.o precision.o |
3640 | @@ -399,7 +396,7 @@ | |||
3641 | 399 | m_getopts.o: f2kcli.o | 396 | m_getopts.o: f2kcli.o |
3642 | 400 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o | 397 | m_handle_sparse.o: class_OrbitalDistribution.o class_SpData1D.o |
3643 | 401 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o | 398 | m_handle_sparse.o: class_SpData2D.o class_Sparsity.o geom_helper.o m_iodm.o |
3645 | 402 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o | 399 | m_handle_sparse.o: m_os.o m_ts_io.o parallel.o precision.o units.o |
3646 | 403 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o | 400 | m_hartree_add.o: intrinsic_missing.o m_cite.o m_geom_objects.o m_mesh_node.o |
3647 | 404 | m_hartree_add.o: parallel.o precision.o units.o | 401 | m_hartree_add.o: parallel.o precision.o units.o |
3648 | 405 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o | 402 | m_hs_matrix.o: alloc.o cellsubs.o geom_helper.o local_sys.o precision.o |
3649 | @@ -702,8 +699,6 @@ | |||
3650 | 702 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o | 699 | normalize_dm.o: precision.o siesta_options.o sparse_matrices.o |
3651 | 703 | obc.o: alloc.o precision.o | 700 | obc.o: alloc.o precision.o |
3652 | 704 | ofc.o: alloc.o files.o precision.o units.o | 701 | ofc.o: alloc.o files.o precision.o units.o |
3653 | 705 | old.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o | ||
3654 | 706 | old.o: precision.o | ||
3655 | 707 | on_subs.o: alloc.o onmod.o onmod.o | 702 | on_subs.o: alloc.o onmod.o onmod.o |
3656 | 708 | onmod.o: precision.o | 703 | onmod.o: precision.o |
3657 | 709 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o | 704 | optical.o: alloc.o atomlist.o densematrix.o fermid.o files.o local_sys.o |
3658 | @@ -744,7 +739,7 @@ | |||
3659 | 744 | print_spin.o: siesta_cml.o sparse_matrices.o | 739 | print_spin.o: siesta_cml.o sparse_matrices.o |
3660 | 745 | printmatrix.o: alloc.o | 740 | printmatrix.o: alloc.o |
3661 | 746 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o | 741 | projected_DOS.o: alloc.o atomlist.o kpoint_pdos.o kpoint_scf.o local_sys.o |
3663 | 747 | projected_DOS.o: m_eo.o m_spin.o parallel.o precision.o siesta_geom.o | 742 | projected_DOS.o: m_energies.o m_eo.o m_spin.o parallel.o precision.o |
3664 | 748 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o | 743 | projected_DOS.o: siesta_options.o sparse_matrices.o units.o |
3665 | 749 | propor.o: local_sys.o precision.o | 744 | propor.o: local_sys.o precision.o |
3666 | 750 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o | 745 | proximity_check.o: chemical.o m_ts_global_vars.o mneighb.o parallel.o |
3667 | @@ -828,10 +823,12 @@ | |||
3668 | 828 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o | 823 | siesta_dicts.o: m_mixing_scf.o m_steps.o m_stress.o precision.o siesta_geom.o |
3669 | 829 | siesta_dicts.o: siesta_options.o | 824 | siesta_dicts.o: siesta_options.o |
3670 | 830 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o | 825 | siesta_end.o: alloc.o bands.o densematrix.o diag.o extrae_eventllist.o |
3672 | 831 | siesta_end.o: flook_siesta.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | 826 | siesta_end.o: flook_siesta.o kpoint_dos.o kpoint_ldos.o kpoint_pdos.o |
3673 | 827 | siesta_end.o: kpoint_scf.o m_chess.o m_dscfcomm.o m_fixed.o m_io.o | ||
3674 | 832 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o | 828 | siesta_end.o: m_mixing_scf.o m_rhog.o m_wallclock.o meshdscf.o meshphi.o |
3675 | 833 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o | 829 | siesta_end.o: moremeshsubs.o parallel.o siesta_cml.o siesta_cmlsubs.o |
3676 | 834 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o | 830 | siesta_end.o: siesta_master.o siesta_options.o sparse_matrices.o timestamp.o |
3677 | 831 | siesta_end.o: ts_kpoint_scf.o | ||
3678 | 835 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o | 832 | siesta_forces.o: atomlist.o class_Fstack_Data1D.o class_SpData2D.o compute_dm.o |
3679 | 836 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o | 833 | siesta_forces.o: compute_energies.o compute_max_diff.o densematrix.o |
3680 | 837 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o | 834 | siesta_forces.o: dm_charge.o files.o final_H_f_stress.o flook_siesta.o |
3681 | @@ -849,15 +846,15 @@ | |||
3682 | 849 | siesta_geom.o: precision.o | 846 | siesta_geom.o: precision.o |
3683 | 850 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o | 847 | siesta_init.o: alloc.o atomlist.o bands.o bsc_xcmod.o |
3684 | 851 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o | 848 | siesta_init.o: class_Fstack_Pair_Geometry_SpData2D.o densematrix.o |
3694 | 852 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_pdos.o | 849 | siesta_init.o: diag_option.o files.o flook_siesta.o ioxv.o kpoint_ldos.o |
3695 | 853 | siesta_init.o: kpoint_scf.o ksvinit.o local_sys.o m_check_walltime.o m_cite.o | 850 | siesta_init.o: kpoint_pdos.o kpoint_scf.o ksvinit.o local_DOS.o local_sys.o |
3696 | 854 | siesta_init.o: m_energies.o m_eo.o m_fixed.o m_forces.o m_iostruct.o | 851 | siesta_init.o: m_check_walltime.o m_cite.o m_energies.o m_eo.o m_fixed.o |
3697 | 855 | siesta_init.o: m_mpi_utils.o m_new_dm.o m_rmaxh.o m_spin.o m_steps.o | 852 | siesta_init.o: m_forces.o m_iostruct.o m_mpi_utils.o m_new_dm.o m_rmaxh.o |
3698 | 856 | siesta_init.o: m_supercell.o m_timer.o m_wallclock.o metaforce.o | 853 | siesta_init.o: m_spin.o m_steps.o m_supercell.o m_timer.o m_wallclock.o |
3699 | 857 | siesta_init.o: molecularmechanics.o object_debug.o parallel.o parallelsubs.o | 854 | siesta_init.o: metaforce.o molecularmechanics.o object_debug.o parallel.o |
3700 | 858 | siesta_init.o: projected_DOS.o siesta_cmlsubs.o siesta_dicts.o siesta_geom.o | 855 | siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_dicts.o |
3701 | 859 | siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o timer.o | 856 | siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o |
3702 | 860 | siesta_init.o: timestamp.o ts_init.o units.o writewave.o zmatrix.o | 857 | siesta_init.o: timer.o timestamp.o ts_init.o units.o writewave.o zmatrix.o |
3703 | 861 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o | 858 | siesta_master.o: iopipes.o iosockets.o local_sys.o precision.o |
3704 | 862 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o | 859 | siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o |
3705 | 863 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o | 860 | siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o flook_siesta.o ioxv.o |
3706 | @@ -912,8 +909,8 @@ | |||
3707 | 912 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o | 909 | ts_init.o: m_ts_electrode.o m_ts_electype.o m_ts_gf.o m_ts_global_vars.o |
3708 | 913 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o | 910 | ts_init.o: m_ts_method.o m_ts_options.o parallel.o siesta_options.o |
3709 | 914 | ts_init.o: ts_kpoint_scf.o | 911 | ts_init.o: ts_kpoint_scf.o |
3712 | 915 | ts_kpoint_scf.o: kpoint_t.o m_spin.o m_ts_global_vars.o m_ts_tdir.o parallel.o | 912 | ts_kpoint_scf.o: kpoint_scf.o kpoint_t.o m_spin.o m_ts_global_vars.o |
3713 | 916 | ts_kpoint_scf.o: precision.o siesta_options.o | 913 | ts_kpoint_scf.o: m_ts_tdir.o parallel.o precision.o siesta_options.o |
3714 | 917 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o | 914 | ts_show_regions.o: m_region.o m_ts_electype.o m_ts_method.o parallel.o |
3715 | 918 | ts_show_regions.o: precision.o units.o | 915 | ts_show_regions.o: precision.o units.o |
3716 | 919 | typecell.o: precision.o | 916 | typecell.o: precision.o |
3717 | @@ -1005,6 +1002,8 @@ | |||
3718 | 1005 | diagmemory.o: memoryinfo.o | 1002 | diagmemory.o: memoryinfo.o |
3719 | 1006 | f90sockets.o: fsockets.o | 1003 | f90sockets.o: fsockets.o |
3720 | 1007 | fsiesta.o: fsiesta_sockets.o | 1004 | fsiesta.o: fsiesta_sockets.o |
3721 | 1005 | kpoint_dos_m.o: kpoint_dos.o | ||
3722 | 1006 | kpoint_ldos_m.o: kpoint_ldos.o | ||
3723 | 1008 | kpoint_pdos_m.o: kpoint_pdos.o | 1007 | kpoint_pdos_m.o: kpoint_pdos.o |
3724 | 1009 | kpoint_scf_m.o: kpoint_scf.o | 1008 | kpoint_scf_m.o: kpoint_scf.o |
3725 | 1010 | kpoint_t_m.o: kpoint_t.o | 1009 | kpoint_t_m.o: kpoint_t.o |
3726 | 1011 | 1010 | ||
3727 | === modified file 'version.info' | |||
3728 | --- version.info 2018-06-26 14:07:08 +0000 | |||
3729 | +++ version.info 2018-06-28 08:26:38 +0000 | |||
3730 | @@ -1,1 +1,1 @@ | |||
3732 | 1 | trunk-708 | 1 | trunk-708--kpoint-dos-4 |
Ideally I would like another set of routines dos* which calculates the eigenvalues only and writes them out to the EIG file.
This however is a larger requirement.