Merge lp:~albertog/siesta/merge-OSSO into lp:siesta
- merge-OSSO
- Merge into trunk
Status: | Superseded |
---|---|
Proposed branch: | lp:~albertog/siesta/merge-OSSO |
Merge into: | lp:siesta |
Diff against target: |
34796 lines (+22348/-10287) 180 files modified
Docs/Contributors.txt (+2/-1) Docs/siesta.tex (+115/-76) Src/Makefile (+9/-6) Src/atm_types.f (+6/-3) Src/atmfuncs.f (+2/-0) Src/atmparams.f (+5/-1) Src/atom.F (+177/-141) Src/bands.F (+4/-4) Src/basis_io.F (+31/-5) Src/broadcast_basis.F (+6/-0) Src/compute_energies.F90 (+180/-48) Src/dfscf.f (+2/-1) Src/final_H_f_stress.F (+39/-23) Src/initatom.f (+15/-9) Src/m_cite.F90 (+23/-1) Src/m_pulay.F90 (+7/-8) Src/m_spin.F90 (+64/-49) Src/mixer.F (+9/-9) Src/moments.F (+0/-1) Src/nlefsm.f (+620/-3) Src/read_options.F90 (+1/-0) Src/setup_H0.F (+69/-14) Src/setup_hamiltonian.F (+100/-37) Src/siesta_options.F90 (+4/-3) Src/sparse_matrices.F (+7/-1) Src/spinorbit.f (+1/-4) Src/state_analysis.F (+2/-2) Src/state_init.F (+11/-3) Tests/Makefile (+10/-5) Tests/Pseudos/Fe_SOC.psf (+0/-2831) Tests/Pseudos/Fe_fept_SOC.psf (+2831/-0) Tests/Pseudos/Pt_SOC.psf (+0/-3051) Tests/Pseudos/Pt_fept_SOC.psf (+3051/-0) Tests/Pseudos/Pt_pt2_SOC.psf (+3051/-0) Tests/Reference/OffSiteSO/FePtxx.out (+940/-0) Tests/Reference/OffSiteSO/FePtxz.out (+950/-0) Tests/Reference/OffSiteSO/FePtzy.out (+945/-0) Tests/Reference/OffSiteSO/FePtzz.out (+931/-0) Tests/Reference/OffSiteSO/Pt2xx.out (+692/-0) Tests/Reference/OffSiteSO/Pt2xz.out (+694/-0) Tests/Reference/OffSiteSO/Pt2zy.out (+691/-0) Tests/Reference/OffSiteSO/Pt2zz.out (+687/-0) Tests/Reference/OnSiteSO/Pt2xx.out (+595/-0) Tests/Reference/OnSiteSO/Pt2xz.out (+824/-0) Tests/Reference/OnSiteSO/Pt2zy.out (+826/-0) Tests/Reference/OnSiteSO/Pt2zz.out (+613/-0) Tests/Reference/SOC_Pt2_xx.out (+0/-609) Tests/Reference/SOC_Pt2_xz.out (+0/-964) Tests/Reference/SOC_Pt2_zy.out (+0/-922) Tests/Reference/SOC_Pt2_zz.out (+0/-622) Tests/SOC_FePt_xx/README (+0/-33) Tests/SOC_FePt_xx/SOC_FePt_xx.fdf (+0/-71) Tests/SOC_FePt_xx/SOC_FePt_xx.pseudos (+0/-2) Tests/SOC_FePt_xx/makefile (+0/-2) Tests/SOC_FePt_xz/README (+0/-33) Tests/SOC_FePt_xz/SOC_FePt_xz.fdf (+0/-71) Tests/SOC_FePt_xz/SOC_FePt_xz.pseudos (+0/-2) Tests/SOC_FePt_xz/makefile (+0/-2) Tests/SOC_FePt_zy/README (+0/-33) Tests/SOC_FePt_zy/SOC_FePt_zy.fdf (+0/-72) Tests/SOC_FePt_zy/SOC_FePt_zy.pseudos (+0/-2) Tests/SOC_FePt_zy/makefile (+0/-2) Tests/SOC_FePt_zz/README (+0/-33) Tests/SOC_FePt_zz/SOC_FePt_zz.fdf (+0/-72) Tests/SOC_FePt_zz/SOC_FePt_zz.pseudos (+0/-2) Tests/SOC_FePt_zz/makefile (+0/-2) Tests/SOC_Pt2_xx/README (+0/-34) Tests/SOC_Pt2_xx/SOC_Pt2_xx.fdf (+0/-57) Tests/SOC_Pt2_xx/SOC_Pt2_xx.pseudos (+0/-1) Tests/SOC_Pt2_xx/makefile (+0/-2) Tests/SOC_Pt2_xz/README (+0/-34) Tests/SOC_Pt2_xz/SOC_Pt2_xz.fdf (+0/-57) Tests/SOC_Pt2_xz/SOC_Pt2_xz.pseudos (+0/-1) Tests/SOC_Pt2_xz/makefile (+0/-2) Tests/SOC_Pt2_zy/README (+0/-34) Tests/SOC_Pt2_zy/SOC_Pt2_zy.fdf (+0/-57) Tests/SOC_Pt2_zy/SOC_Pt2_zy.pseudos (+0/-1) Tests/SOC_Pt2_zy/makefile (+0/-2) Tests/SOC_Pt2_zz/README (+0/-34) Tests/SOC_Pt2_zz/SOC_Pt2_zz.fdf (+0/-57) Tests/SOC_Pt2_zz/SOC_Pt2_zz.pseudos (+0/-1) Tests/SOC_Pt2_zz/makefile (+0/-2) Tests/offsite_SOC_FePt_xx/FePtxx.fdf (+72/-0) Tests/offsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0) Tests/offsite_SOC_FePt_xx/README (+33/-0) Tests/offsite_SOC_FePt_xx/makefile (+2/-0) Tests/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.fdf (+74/-0) Tests/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0) Tests/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/README (+33/-0) Tests/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/makefile (+2/-0) Tests/offsite_SOC_FePt_xz/FePtxz.fdf (+72/-0) Tests/offsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0) Tests/offsite_SOC_FePt_xz/README (+33/-0) Tests/offsite_SOC_FePt_xz/makefile (+2/-0) Tests/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.fdf (+70/-0) Tests/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0) Tests/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/README (+33/-0) Tests/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/makefile (+2/-0) Tests/offsite_SOC_FePt_zy/FePtzy.fdf (+72/-0) Tests/offsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0) Tests/offsite_SOC_FePt_zy/README (+33/-0) Tests/offsite_SOC_FePt_zy/makefile (+2/-0) Tests/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.fdf (+68/-0) Tests/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0) Tests/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/README (+33/-0) Tests/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/makefile (+2/-0) Tests/offsite_SOC_FePt_zz/FePtzz.fdf (+72/-0) Tests/offsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0) Tests/offsite_SOC_FePt_zz/README (+33/-0) Tests/offsite_SOC_FePt_zz/makefile (+2/-0) Tests/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.fdf (+64/-0) Tests/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0) Tests/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/README (+33/-0) Tests/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/makefile (+2/-0) Tests/offsite_SOC_Pt2_xx/Pt2xx.fdf (+64/-0) Tests/offsite_SOC_Pt2_xx/Pt2xx.pseudos (+1/-0) Tests/offsite_SOC_Pt2_xx/README (+34/-0) Tests/offsite_SOC_Pt2_xx/makefile (+2/-0) Tests/offsite_SOC_Pt2_xz/Pt2xz.fdf (+59/-0) Tests/offsite_SOC_Pt2_xz/Pt2xz.pseudos (+1/-0) Tests/offsite_SOC_Pt2_xz/README (+34/-0) Tests/offsite_SOC_Pt2_xz/makefile (+2/-0) Tests/offsite_SOC_Pt2_zy/Pt2zy.fdf (+64/-0) Tests/offsite_SOC_Pt2_zy/Pt2zy.pseudos (+1/-0) Tests/offsite_SOC_Pt2_zy/README (+34/-0) Tests/offsite_SOC_Pt2_zy/makefile (+2/-0) Tests/offsite_SOC_Pt2_zz/Pt2zz.fdf (+59/-0) Tests/offsite_SOC_Pt2_zz/Pt2zz.pseudos (+1/-0) Tests/offsite_SOC_Pt2_zz/README (+34/-0) Tests/offsite_SOC_Pt2_zz/makefile (+2/-0) Tests/onsite_SOC_FePt_xx/FePtxx.fdf (+72/-0) Tests/onsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0) Tests/onsite_SOC_FePt_xx/README (+33/-0) Tests/onsite_SOC_FePt_xx/makefile (+2/-0) Tests/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.fdf (+74/-0) Tests/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0) Tests/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/README (+33/-0) Tests/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/makefile (+2/-0) Tests/onsite_SOC_FePt_xz/FePtxz.fdf (+68/-0) Tests/onsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0) Tests/onsite_SOC_FePt_xz/README (+33/-0) Tests/onsite_SOC_FePt_xz/makefile (+2/-0) Tests/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.fdf (+70/-0) Tests/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0) Tests/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/README (+33/-0) Tests/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/makefile (+2/-0) Tests/onsite_SOC_FePt_zy/FePtzy.fdf (+66/-0) Tests/onsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0) Tests/onsite_SOC_FePt_zy/README (+33/-0) Tests/onsite_SOC_FePt_zy/makefile (+2/-0) Tests/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.fdf (+68/-0) Tests/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0) Tests/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/README (+33/-0) Tests/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/makefile (+2/-0) Tests/onsite_SOC_FePt_zz/FePtzz.fdf (+62/-0) Tests/onsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0) Tests/onsite_SOC_FePt_zz/README (+33/-0) Tests/onsite_SOC_FePt_zz/makefile (+2/-0) Tests/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.fdf (+64/-0) Tests/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0) Tests/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/README (+33/-0) Tests/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/makefile (+2/-0) Tests/onsite_SOC_Pt2_xx/Pt2xx.fdf (+62/-0) Tests/onsite_SOC_Pt2_xx/Pt2xx.pseudos (+1/-0) Tests/onsite_SOC_Pt2_xx/README (+34/-0) Tests/onsite_SOC_Pt2_xx/makefile (+2/-0) Tests/onsite_SOC_Pt2_xz/Pt2xz.fdf (+57/-0) Tests/onsite_SOC_Pt2_xz/Pt2xz.pseudos (+1/-0) Tests/onsite_SOC_Pt2_xz/README (+34/-0) Tests/onsite_SOC_Pt2_xz/makefile (+2/-0) Tests/onsite_SOC_Pt2_zy/Pt2zy.fdf (+62/-0) Tests/onsite_SOC_Pt2_zy/Pt2zy.pseudos (+1/-0) Tests/onsite_SOC_Pt2_zy/README (+34/-0) Tests/onsite_SOC_Pt2_zy/makefile (+2/-0) Tests/onsite_SOC_Pt2_zz/Pt2zz.fdf (+57/-0) Tests/onsite_SOC_Pt2_zz/Pt2zz.pseudos (+1/-0) Tests/onsite_SOC_Pt2_zz/README (+34/-0) Tests/onsite_SOC_Pt2_zz/makefile (+2/-0) Util/Denchar/Src/Makefile (+25/-19) version.info (+1/-1) |
To merge this branch: | bzr merge lp:~albertog/siesta/merge-OSSO |
Related bugs: |
Reviewer | Review Type | Date Requested | Status |
---|---|---|---|
Nick Papior | Needs Fixing | ||
Roberto Robles | Pending | ||
Ramon Cuadrado | Pending | ||
Review via email: mp+343501@code.launchpad.net |
This proposal has been superseded by a proposal from 2018-04-22.
Commit message
Commit message to be written.
Description of the change
- 688. By Alberto Garcia
-
Sync to trunk-687 (orbmom control in 'state_analysis')
- 689. By Alberto Garcia
-
Remove irrelevant differences with trunk version
- 690. By Alberto Garcia
-
Introduce spin%SO_onsite for readability. Add citation
- 691. By Alberto Garcia
-
Re-instate files in Obj
- 692. By Alberto Garcia
-
Update and fix cold-smearing omissions in manual
- 693. By Alberto Garcia
-
Removal of comments and other cosmetics in some routines
- 694. By Alberto Garcia
-
Removal of comments and other cosmetics in more routines
Nick Papior (nickpapior) wrote : | # |
Great work Alberto!
I have amended comments again.
If you want, I can have a go on a PR for this branch?
Alberto Garcia (albertog) wrote : | # |
Ok. Dfscf and rhoofd are going to be changed later.
On Fri, Apr 20, 2018, 11:59 Nick Papior <email address hidden> wrote:
> Review: Needs Fixing
>
> Great work Alberto!
>
> I have amended comments again.
>
> If you want, I can have a go on a PR for this branch?
>
> Diff comments:
>
> > === modified file 'Docs/siesta.tex'
> > --- Docs/siesta.tex 2018-04-17 13:07:32 +0000
> > +++ Docs/siesta.tex 2018-04-20 09:43:43 +0000
> > @@ -3721,10 +3728,12 @@
> >
> > \option[
> > \fdfindex*
> > - Perform a calculation with spin-orbit coupling. This requires the
> > + Performs calculations including the spin--orbit coupling. By
> default the
> > + off--site SO option is set to \fdftrue. To perform an on--site SO
> calculations
> > + this option has to be {\bf spin-orbit+onsite}. This requires the
>
> No \bf, \textbf{...} ;)
>
> > pseudopotentials to be relativistic.
> >
> > - See Sect.~\
> > + See Sect.~\
> options.
> >
> > \end{fdfoptions}
> >
> > @@ -3775,96 +3784,148 @@
> > \siesta\ includes the posibility to perform fully relativistic
> > calculations by means of the inclusion in the total Hamiltonian not
> > only the Darwin and velocity correction terms~(
> > -calculations), but also the spin-orbit~(SO) contribution. The
> > -implementation is based on the on-site SO approximation, where only
> > -the intra-SO contribution of each atom is taken into account. See
> > -\fdf{Spin} on how to turn on the spin-orbit coupling.
> > +calculations), but also the spin--orbit~(SO) contribution. There are
> > +two approaches regarding the SO formalism: on--site and off--site.
> > +Within the on--site approximation only the intra--atomic SO
> contribution is taken
> > +into account. In the off--site scheme additional neighboring
> > +interactions are also included in the SO term. By default, the
> off--site SO
> > +formalism is switched on, being necessary to change the \fdf{Spin} flag
> > +in the input file if the on--site approximation wants to be used. See
> > +\fdf{Spin} on how to handle the spin--orbit coupling.
> >
> > -The current implementation in \siesta\ has been implemented by
> > -Dr. Ram\'on Cuadrado based on the original on-site SO formalism and
> > -implementation developed by Prof. Jaime Ferrer, \textit{et al}~(L
> > +The on--site spin-orbit scheme in this version of \siesta\ has been
> implemented by
> > +Dr. Ram\'on Cuadrado based on the original on--site SO formalism and
> > +implementation developed by Prof. Jaime Ferrer and his collaborators
> \textit{et al}~(L
> > Fern\'andez-
> > -Physics: Condensed Matter, 2006 vol. 18 pp. 7999; L
> > -Fern\'
> > -183401).
> > -
> > -The inclusion of the SO term in the Hamiltonian~(and in the Density
> > -Matrix) will involve the increase of non-zero elements in their
> > -off-diagonal parts, i.e., for some $\mu\nu$ orbitals,
> > -H$^{\sigma\
> > +Physics: Condensed Matter, {\bf 18...
- 695. By Nick Papior
-
Fixes to manual and removal of comments
- 696. By Alberto Garcia
-
Sync to trunk-688: Clarify code in dfscf for SOC (no bug)
The code was confusing, since the grid potential has only four
bona-fide components, but was artificially extended to match the
8-component DM in the SOC case. A clarification (and simplification)
can be achieved if the DM is explicitly "spin-box hermitified" in the
same way as it is done in the computation of the charge density.(No overcounting bug in this branch: it was corrected in revno 654)
- 697. By Alberto Garcia
-
Simplify rhoofd in SOC case
The code had several special cases for the 'offsite' flavor that did
not really change the results. Now the 'rhoofd' routine is the same
for both 'onsite' and 'offsite' flavors, as it should. - 698. By Alberto Garcia
-
Re-fix known issues kept active for debugging purposes
-- The SO contribution of the highest-l pseudopotential was not
taken into account. This bug had been re-introduced in revno 668.-- The computation of two-center integrals needs a larger NRTAB for
extra accuracy. This change was not brought over when synching to the
trunk version in revno 668.The 'npotu' bug is now fixed by default (it is still possible to
re-enable it via the line 'keep-npotu-bug T' in the fdf file).NRTAB is now hardwired to the trunk value of 1024 (no changes allowed
without editing the code). - 699. By Alberto Garcia
-
Make comments more concise in compute_energies and clarify signs
- 700. By Alberto Garcia
-
Put so_strength in m_spin. Clarify handling of TRSym
To avoid dispersion, the artificial 'spin-orbit-
strength' is now
stored in the 'spin' derived type.The user is now only allowed to change TRSym if the type of
calculation permits it. - 701. By Nick Papior
-
Convert H0_offsiteSO to H_so_off_2D as a class object. Cosmetics
-- Create H_so_off_2D object to hold the offsite SO Hamiltonian
-- Pass H_so_off explicitly to nlefsm_SO_off (new name)
-- Fixed some possible inconsistencies in the conversion between
complex and real/imaginary part without kind specifications.-- Clarified usage in setup_hamiltonian. Now the structure has been
re-assigned as prior to the OSSO implementation. - 702. By Alberto Garcia
-
Re-implement spin-orbit-strength feature at the atom level
The 'offsite' flavor of SOC does not separate 'ion' and 'SO'
contributions to the forces, so the previous implementation of the SO
factor feature gave wrong forces. It has been re-implemented for now
by modifying the SO parts of the semilocal potentials read from a
\code{.psf} file. Care must be taken when re-using any \code{.ion} files
produced. Recall that this is only for debugging and experimental
purposes. - 703. By Alberto Garcia
-
Add Ge SOC bands example
- 704. By Alberto Garcia
-
Sync to trunk-689: spin-in-scf doc; remove print_initial_spin
- 705. By Alberto Garcia
-
Add Pt dimer soc example
- 706. By Alberto Garcia
-
Add FePt bulk soc example
- 707. By Alberto Garcia
-
Move detailed SOC tests to Tests/More_
SOC_Examples The recently added fast 'soc' examples can serve to test the
installation. The more detailed (and much slower) tests have
been moved to a new directory under Tests.Tests/Makefile has new target 'tests_soc'.
- 708. By Alberto Garcia
-
Update SOC offsite notes in Docs
- 709. By Alberto Garcia
-
Sync to trunk-691: CML dicRefs, Harris 'conv', occ. of basis states, tests
- 710. By Alberto Garcia
-
Fix compilation of some Util programs
- 711. By Alberto Garcia
-
Sync to trunk-692: update imports in pexsi_local_dos
- 712. By Alberto Garcia
-
Remove possibly outdated Reference outputs for long tests
- 713. By Alberto Garcia
-
Update SOC_offsite notes in Docs
Also, remove comment in siesta.tex regarding structural optimization
with the on-site approximation.(Thanks to Roberto Robles for input)
Unmerged revisions
Preview Diff
1 | === modified file 'Docs/Contributors.txt' |
2 | --- Docs/Contributors.txt 2016-09-28 07:49:18 +0000 |
3 | +++ Docs/Contributors.txt 2018-04-22 14:22:29 +0000 |
4 | @@ -30,7 +30,8 @@ |
5 | Thomas Archer |
6 | Luis C. Balbas |
7 | Xavier Blase |
8 | -Ramon Cuadrado |
9 | +Jorge I. Cerda, |
10 | +Ramon Cuadrado, |
11 | Michele Ceriotti |
12 | Raul de la Cruz |
13 | Gabriel Fabricius |
14 | |
15 | === added file 'Docs/Off_Site_Spin_Orbit.pdf' |
16 | Binary files Docs/Off_Site_Spin_Orbit.pdf 1970-01-01 00:00:00 +0000 and Docs/Off_Site_Spin_Orbit.pdf 2018-04-22 14:22:29 +0000 differ |
17 | === modified file 'Docs/siesta.tex' |
18 | --- Docs/siesta.tex 2018-04-17 13:07:32 +0000 |
19 | +++ Docs/siesta.tex 2018-04-22 14:22:29 +0000 |
20 | @@ -214,7 +214,8 @@ |
21 | Thomas Archer, |
22 | Luis C. Balbas, |
23 | Xavier Blase, |
24 | -Ramon Cuadrado, |
25 | +Jorge I. Cerd\'a, |
26 | +Ram\'on Cuadrado, |
27 | Michele Ceriotti, |
28 | Raul de la Cruz, |
29 | Gabriel Fabricius, |
30 | @@ -2241,6 +2242,12 @@ |
31 | The default is \emph{one} KB projector from each angular momentum, |
32 | constructed from the nodeless eigenfunction. |
33 | |
34 | +For full spin-orbit calculations, the program generates $lj$ |
35 | +projectors using the $l+1/2$ and $l-1/2$ components of the |
36 | +(relativistic) pseudopotentials. In this case the specification of the |
37 | +reference energies for projectors is not changed: only $l$ is |
38 | +relevant. |
39 | + |
40 | \end{fdfentry} |
41 | |
42 | |
43 | @@ -3251,7 +3258,7 @@ |
44 | coordinates rigidly to have them positive, by using |
45 | \fdf{AtomicCoordinatesOrigin}. See the |
46 | \program{Sies2arc}\index{Sies2arc@\textsc{Sies2arc}} utility in the |
47 | - \program{Util/} directory for generating \sysfile*{.arc} files for CERIUS animation. |
48 | + \program{Util/} directory for generating \sysfile*{arc} files for CERIUS animation. |
49 | |
50 | \end{fdflogicalF} |
51 | |
52 | @@ -3721,10 +3728,12 @@ |
53 | |
54 | \option[spin-orbit]% |
55 | \fdfindex*{Spin:spin-orbit}% |
56 | - Perform a calculation with spin-orbit coupling. This requires the |
57 | + Performs calculations including the spin-orbit coupling. By default the |
58 | + off-site SO option is set to \fdftrue. To perform an on-site SO calculations |
59 | + this option has to be \fdf*{spin-orbit+onsite}. This requires the |
60 | pseudopotentials to be relativistic. |
61 | |
62 | - See Sect.~\ref{sec:spin-orbit}. |
63 | + See Sect.~\ref{sec:spin-orbit} for further specific spin-orbit options. |
64 | |
65 | \end{fdfoptions} |
66 | |
67 | @@ -3769,96 +3778,125 @@ |
68 | \end{fdflogicalF} |
69 | |
70 | |
71 | -\subsection{Spin--Orbit coupling} |
72 | +\subsection{Spin-Orbit coupling} |
73 | \label{sec:spin-orbit} |
74 | |
75 | \siesta\ includes the posibility to perform fully relativistic |
76 | calculations by means of the inclusion in the total Hamiltonian not |
77 | only the Darwin and velocity correction terms~(Scalar--Relativistic |
78 | -calculations), but also the spin-orbit~(SO) contribution. The |
79 | -implementation is based on the on-site SO approximation, where only |
80 | -the intra-SO contribution of each atom is taken into account. See |
81 | -\fdf{Spin} on how to turn on the spin-orbit coupling. |
82 | +calculations), but also the spin-orbit~(SO) contribution. There are |
83 | +two approaches regarding the SO formalism: on-site and off-site. |
84 | +Within the on-site approximation only the intra-atomic SO |
85 | +contribution is taken into account. In the off-site scheme additional |
86 | +neighboring interactions are also included in the SO term. By default, |
87 | +the off-site SO formalism is switched on, being necessary to change |
88 | +the \fdf{Spin} flag in the input file if the on-site approximation |
89 | +wants to be used. See \fdf{Spin} on how to handle the spin-orbit |
90 | +coupling. |
91 | |
92 | -The current implementation in \siesta\ has been implemented by |
93 | +The on-site spin-orbit scheme in this version of \siesta\ has been implemented by |
94 | Dr. Ram\'on Cuadrado based on the original on-site SO formalism and |
95 | -implementation developed by Prof. Jaime Ferrer, \textit{et al}~(L |
96 | +implementation developed by Prof. Jaime Ferrer and his collaborators \textit{et al}~(L |
97 | Fern\'andez--Seivane, M Oliveira, S Sanvito, and J Ferrer, Journal of |
98 | -Physics: Condensed Matter, 2006 vol. 18 pp. 7999; L |
99 | -Fern\'andez--Seivane and Jaime Ferrer, Phys. Rev. Lett. 99, 2007, |
100 | -183401). |
101 | - |
102 | -The inclusion of the SO term in the Hamiltonian~(and in the Density |
103 | -Matrix) will involve the increase of non-zero elements in their |
104 | -off-diagonal parts, i.e., for some $\mu\nu$ orbitals, |
105 | -H$^{\sigma\sigma'}_{\mu\nu}$(DM$^{\sigma\sigma'}_{\mu\nu}$) |
106 | -[$\sigma,\sigma'$=$\uparrow,\downarrow$] will be $\neq$0. This is |
107 | +Physics: Condensed Matter, \textbf{18}, 7999 (2006); L Fern\'andez--Seivane |
108 | +and Jaime Ferrer, Phys. Rev. Lett. \textbf{99}, 183401 (2007)). |
109 | + |
110 | +The off-site scheme has been implemented by |
111 | +Dr. Ram\'on Cuadrado and Dr. Jorge I. Cerd\'a based on their initial |
112 | +work~(R. Cuadrado and J. I. Cerd\'a ``Fully relativistic pseudopotential |
113 | +formalism under an atomic orbital basis: spin-orbit splittings and |
114 | +magnetic anisotropies'', J. Phys.: Condens. Matter \textbf{24}, 086005 (2012); |
115 | +``In-plane/out-of-plane disorder influence on the magnetic anisotropy of |
116 | +Fe$_{1-y}$Mn$_y$Pt-L1(0) bulk alloy'', R. Cuadrado, Kai Liu, Timothy |
117 | +J. Klemmer and R. W. Chantrell, Applied Physics Letters, \textbf{108}, |
118 | +123102 (2016)). |
119 | + |
120 | +The inclusion of the SO term in the Hamiltonian (and in the Density |
121 | +Matrix) causes an increase in the number of non-zero elements in their |
122 | +off-diagonal parts, i.e., for some $(\mu,\nu)$ pair of basis |
123 | +orbitals, $\mathbf H^{\sigma\sigma'}_{\mu\nu}$ ($\mathbf{DM}^{\sigma\sigma'}_{\mu\nu}$) |
124 | +[$\sigma,\sigma'=\uparrow,\downarrow$] will be $\neq0$. This is |
125 | mainly due to the fact that the $\mathbf L\cdot\mathbf S$ operator |
126 | -will promote the mixing between different spin-up/down components. The |
127 | -terms responsible of this matrices expansion are the |
128 | -exchange-correlation potential and the SO. The remaining terms such as |
129 | -the kinetic energy or Hartree contribution do not depend of the spin |
130 | -orientations and hence will be only added to the total |
131 | -Hamiltonian~(and DM) to their diagonal parts. |
132 | - |
133 | -The current SO formalism enables the possibility of several types of calculations: |
134 | +will promote the mixing between different spin-up/down components. |
135 | +In addition, these $\mathbf H^{\sigma\sigma'}_{\mu\nu}$ (and |
136 | +$\mathbf{DM}^{\sigma\sigma'}_{\mu\nu}$) elements will be complex, in contrast |
137 | +with typical polarized/non-polarized calculations where these |
138 | +matrices are purely real. Since the spin-up and spin-down manifolds |
139 | +are essentially mixed, the solver has to deal with matrices whose |
140 | +dimensions are twice as large as for the collinear (unmixed) spin |
141 | +problem. Due to this, we advise to take special |
142 | +attention to the memory needed to perform a spin-orbit calculation. |
143 | + |
144 | + |
145 | +Unless explicitly advised the following type of calculation can be carried out |
146 | +regardless of whether on-site or off-site approximation is employed: |
147 | \begin{itemize} |
148 | % |
149 | \item Selfconsistent calculations for gamma point as well as for |
150 | - bulks~(Not yet implemented for optimizations). |
151 | - % |
152 | - \item Magnetic Anisotropy Energy~(MAE) can be easily calculated. From |
153 | - first principles calculations, MAE is obtained after subtract the |
154 | - total selfconsistent energy in two different orientations, usually the |
155 | - total energy associated with easy axis from the hard axis. In \siesta\ |
156 | - it is possible to perform several self-consistent calculations for |
157 | - different magnetization orientations using the specific block |
158 | - \fdf{DM.InitSpin} in the fdf file. In doing so one will be able to |
159 | - include the initial orientation angles of the magnetization for each |
160 | - atom, as well as an initial value of their net magnetic moments. |
161 | - % |
162 | - \item By means of Mulliken analysis, after the self-consistent |
163 | + bulks. |
164 | + % |
165 | + \item Structure optimizations %% only supported by the off-site SO |
166 | + %% formalism *** Why ? |
167 | + % |
168 | + %%% *** Incompatible... \item LDA+U calculations~(See Sect.\ref{sec:lda+u} for further info). |
169 | + % |
170 | + \item Magnetic Anisotropy Energy~(MAE) can be easily |
171 | + calculated. From first principles it is obtained after subtracting |
172 | + the total selfconsistent energy calculated for two different |
173 | + magnetic orientations. In \siesta\ it is possible to perform |
174 | + calculations with different initial magnetic orderings |
175 | + by means of the use of the block \fdf{DM.InitSpin} in the fdf |
176 | + file. In doing so one will be able to include the initial |
177 | + orientation angles of the magnetization for each atom, as well as |
178 | + an initial value of its net magnetic moments. |
179 | + % |
180 | + \item By means of Mulliken analysis, after the selfconsistent |
181 | procedure, local spin and orbital moments can be calculated by means |
182 | of the flags \fdf{WriteMullikenPop} and \fdf{WriteOrbMom}. |
183 | + % |
184 | \end{itemize} |
185 | |
186 | -Note: Due to the small SO energy value contribution to the total |
187 | -energy, the level of precision requiered to perform a proper fully |
188 | -relativistic calculation during the selfconsistent process is quite |
189 | -demanding. The following values must be carefully converged and |
190 | -checked for each specific system to assure that the results are |
191 | -accurate enough: \fdf{SCF.H!Tolerance} during the |
192 | -selfconsistency~(typically <10$^{-5}$eV), \fdf{ElectronicTemperature}, |
193 | -\textbf{k}-point sampling and high values of |
194 | -\fdf{MeshCutoff}~(specifically for extended solids). In general, one |
195 | -can say that a good calculation will have high number of k--points, |
196 | -low \fdf{ElectronicTemperature}, extremely small \fdf{SCF.H!Tolerance} |
197 | -and high values of \fdf{MeshCutoff}. We encourage the user to test |
198 | -carefully these options for each system. An additional point to take |
199 | -into account when the spin--orbit contribution is included is the |
200 | -mixing scheme employed. You are encouraged to use \fdf{SCF.Mix} |
201 | -\fdf*{hamiltonian} instead of the density matrix, due to the fact that |
202 | -the convergence speed increases considerably for the first case. In |
203 | -addition, the pseudopotentials have to be well generated and tested |
204 | -for each specific system and they have to be generated in their fully |
205 | -relativistic form and use the non-linear core corrections. |
206 | - |
207 | +Note: Due to the small SO contribution to the total energy, the level |
208 | +of precision required to perform a proper fully relativistic |
209 | +calculation during the selfconsistent process is quite demanding. The |
210 | +following values must be carefully converged and checked for each |
211 | +specific system to assure that the results are accurate enough: |
212 | +\fdf{SCF.H!Tolerance} during the selfconsistency (typically between |
213 | +$10^{-3}\,\mathrm{eV}$ -- $10^{-4}\,\mathrm{eV}$), |
214 | +\fdf{ElectronicTemperature}, \textbf{k}--point sampling and high |
215 | +values of \fdf{MeshCutoff}~(specifically for extended solids). In |
216 | +general, one can say that a good calculation will have high number of |
217 | +\textbf{k}--points, low \fdf{ElectronicTemperature}, extremely small |
218 | +\fdf{SCF.H!Tolerance} and high values of \fdf{MeshCutoff}. We |
219 | +encourage the user to test carefully these options for each system. An |
220 | +additional point to take into account is the mixing scheme |
221 | +employed. You are encouraged to use \fdf{SCF.Mix:hamiltonian} |
222 | +(currently is set up by default) instead of density matrix mixing, |
223 | +since it speeds up the convergence. The pseudopotentials have to be |
224 | +properly generated and tested for each specific system and they have |
225 | +to be in their fully relativistic form, together with the non-linear |
226 | +core corrections. Finally it is worth to mention that the |
227 | +selfconsistent convergence for some non-highly symmetric |
228 | +magnetizations directions with respect to the physical symmetry axis |
229 | +could still be difficult. |
230 | + |
231 | \begin{fdfentry}{Spin!OrbitStrength}[real]<1.0> |
232 | |
233 | - It allows to vary the strength of the spin-orbit interaction from |
234 | - zero to any positive value, including the physical value. This flag |
235 | - is only active when \fdf{Spin} is set to \fdf*{spin-orbit}. |
236 | + It allows to vary the strength of the |
237 | + spin-orbit interaction from zero to any positive value. It can be |
238 | + used for both the on-site and off-site SOC flavors, but only for |
239 | + debugging and testing purposes, as the only physical value is 1.0. |
240 | |
241 | \end{fdfentry} |
242 | |
243 | \begin{fdflogicalF}{WriteOrbMom} |
244 | |
245 | - If \fdftrue, a table is provided in the main output file, which |
246 | + If \fdftrue, a table is provided in the output file that |
247 | includes an estimation of the vector orbital magnetic |
248 | - moments, in units of the Bohr magneton, projected onto each orbital |
249 | - and also onto each atom. The estimation for the orbital moments is |
250 | - based on a two-center approximation, and makes use of the Mulliken |
251 | - population analysis. |
252 | + moments, in units of the Bohr magneton, projected |
253 | + onto each orbital and also onto each atom. The estimation for the |
254 | + orbital moments is based on a two-center approximation, and makes use |
255 | + of the Mulliken population analysis. |
256 | |
257 | If \fdf{MullikenInScf} is \fdftrue, this information is printed at |
258 | every scf step. |
259 | @@ -3866,6 +3904,7 @@ |
260 | \end{fdflogicalF} |
261 | |
262 | |
263 | + |
264 | \subsection{The self-consistent-field loop} |
265 | |
266 | \textbf{IMPORTANT NOTE: Convergence of the Kohn-Sham energy and forces} |
267 | @@ -4988,7 +5027,7 @@ |
268 | \index{reading saved data!density matrix} |
269 | |
270 | Instructs to read the density matrix stored in file |
271 | - \sysfile{.DM} by a previous run. |
272 | + \sysfile{DM} by a previous run. |
273 | |
274 | \siesta\ will continue even if \sysfile*{DM} is not found. |
275 | |
276 | @@ -9006,8 +9045,8 @@ |
277 | Enable an experimental timer which is based on wall time on the master |
278 | node and is aware of the tree-structure of the timed sections. At the |
279 | end of the program, a report is generated in the output file, and a |
280 | -{\tt time.json} file in JSON format is also written. \index{JSON |
281 | - timing report@{\bf JSON timing report}} This file can be used by |
282 | +\file{time.json} file in JSON format is also written. \index{JSON |
283 | + timing report@\textbf{JSON timing report}} This file can be used by |
284 | third-party scripts to process timing data. |
285 | |
286 | \note, if used with the PEXSI solver (see Sec.~\ref{SolverPEXSI}) |
287 | @@ -10559,9 +10598,9 @@ |
288 | |
289 | \begin{fdflogicalF}{TDED.Saverho} |
290 | |
291 | -If \fdftrue\ the instantaneous time-dependent density is saved to |
292 | -\texttt{ <istep>}.\texttt{TDRho}\index{TDRho@{\bf TDRho}} after every |
293 | -\fdf{TDED.Nsaverho} number of steps. |
294 | + If \fdftrue\ the instantaneous time-dependent density is saved to |
295 | + \file{<istep>.TDRho} after every \fdf{TDED.Nsaverho} number of |
296 | + steps. |
297 | |
298 | \end{fdflogicalF} |
299 | |
300 | |
301 | === modified file 'Src/Makefile' |
302 | --- Src/Makefile 2018-04-22 13:38:14 +0000 |
303 | +++ Src/Makefile 2018-04-22 14:22:29 +0000 |
304 | @@ -637,7 +637,7 @@ |
305 | compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o |
306 | compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o |
307 | compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o |
308 | -compute_energies.o: m_rhog.o m_spin.o precision.o siesta_geom.o |
309 | +compute_energies.o: m_rhog.o m_spin.o parallel.o precision.o siesta_geom.o |
310 | compute_energies.o: siesta_options.o sparse_matrices.o |
311 | compute_max_diff.o: m_mpi_utils.o precision.o |
312 | compute_norm.o: m_mpi_utils.o m_spin.o precision.o sparse_matrices.o |
313 | @@ -932,7 +932,8 @@ |
314 | m_sparsity_handling.o: class_SpData2D.o class_Sparsity.o geom_helper.o |
315 | m_sparsity_handling.o: intrinsic_missing.o m_interpolate.o m_region.o |
316 | m_sparsity_handling.o: precision.o |
317 | -m_spin.o: alloc.o parallel.o precision.o sys.o units.o |
318 | +m_spin.o: alloc.o files.o m_cite.o parallel.o precision.o siesta_options.o |
319 | +m_spin.o: sys.o units.o |
320 | m_stress.o: precision.o |
321 | m_supercell.o: atom_graph.o class_OrbitalDistribution.o class_SpData2D.o |
322 | m_supercell.o: intrinsic_missing.o parallel.o parallelsubs.o precision.o |
323 | @@ -1134,8 +1135,9 @@ |
324 | naefs.o: atmfuncs.o mneighb.o new_matel.o precision.o |
325 | new_matel.o: alloc.o errorf.o interpolation.o matel_registry.o parallel.o |
326 | new_matel.o: precision.o radfft.o spher_harm.o sys.o |
327 | -nlefsm.o: alloc.o atm_types.o atmfuncs.o atomlist.o chemical.o mneighb.o |
328 | -nlefsm.o: new_matel.o parallel.o parallelsubs.o precision.o |
329 | +nlefsm.o: alloc.o atm_types.o atmfuncs.o atomlist.o chemical.o m_spin.o |
330 | +nlefsm.o: mneighb.o new_matel.o parallel.o parallelsubs.o precision.o |
331 | +nlefsm.o: siesta_options.o sparse_matrices.o |
332 | normalize_dm.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o |
333 | normalize_dm.o: siesta_options.o sparse_matrices.o sys.o |
334 | obc.o: alloc.o precision.o |
335 | @@ -1305,11 +1307,12 @@ |
336 | siesta_tddft.o: wavefunctions.o |
337 | sparse_matrices.o: alloc.o class_Fstack_Pair_Geometry_SpData2D.o |
338 | sparse_matrices.o: class_OrbitalDistribution.o class_SpData1D.o |
339 | -sparse_matrices.o: class_SpData2D.o class_Sparsity.o precision.o |
340 | +sparse_matrices.o: class_SpData2D.o class_Sparsity.o m_spin.o precision.o |
341 | spatial.o: precision.o |
342 | spher_harm.o: alloc.o precision.o sys.o |
343 | spinorbit.o: atm_types.o atmfuncs.o atmparams.o basis_types.o m_mpi_utils.o |
344 | -spinorbit.o: parallel.o parallelsubs.o precision.o pseudopotential.o sys.o |
345 | +spinorbit.o: parallel.o parallelsubs.o precision.o pseudopotential.o |
346 | +spinorbit.o: siesta_options.o sys.o |
347 | state_analysis.o: atomlist.o born_charge.o flook_siesta.o m_energies.o |
348 | state_analysis.o: m_fixed.o m_forces.o m_ntm.o m_spin.o m_stress.o |
349 | state_analysis.o: m_wallclock.o parallel.o remove_intramol_pressure.o |
350 | |
351 | === modified file 'Src/atm_types.f' |
352 | --- Src/atm_types.f 2018-04-07 19:24:04 +0000 |
353 | +++ Src/atm_types.f 2018-04-22 14:22:29 +0000 |
354 | @@ -23,12 +23,12 @@ |
355 | integer, parameter, public :: maxnorbs = 100 |
356 | ! Maximum number of nlm orbitals |
357 | ! |
358 | - integer, parameter, public :: maxn_pjnl = 10 |
359 | + integer, parameter, public :: maxn_pjnl = 20 |
360 | ! Maximum number of projectors (not counting different "m" copies) |
361 | integer, parameter, public :: maxn_orbnl = 200 |
362 | ! Maximum number of nl orbitals (not counting different "m" copies) |
363 | ! Now very large to accommodate filteret basis sets |
364 | - integer, parameter, public :: maxnprojs = 50 |
365 | + integer, parameter, public :: maxnprojs = 100 |
366 | ! Maximum number of nlm projectors |
367 | ! |
368 | |
369 | @@ -66,9 +66,11 @@ |
370 | ! 1 to the total number of projectors at that l. |
371 | ! |
372 | ! |
373 | + logical :: lj_projs = .false. |
374 | integer :: n_pjnl=0 ! num of "nl" projs |
375 | integer :: lmax_projs=0 ! l cutoff for projs |
376 | integer, dimension(maxn_pjnl) :: pjnl_l ! l of each nl proj |
377 | + real(dp), dimension(maxn_pjnl) :: pjnl_j ! j of each nl proj |
378 | integer, dimension(maxn_pjnl) :: pjnl_n ! n of each nl proj |
379 | real(dp), dimension(maxn_pjnl) |
380 | $ :: pjnl_ekb ! energy of |
381 | @@ -92,9 +94,10 @@ |
382 | integer, dimension(maxnprojs) :: pj_index |
383 | integer, dimension(maxnprojs) :: pj_n |
384 | integer, dimension(maxnprojs) :: pj_l |
385 | + real(dp), dimension(maxnprojs) :: pj_j |
386 | integer, dimension(maxnprojs) :: pj_m |
387 | integer, dimension(maxnprojs) :: pj_gindex |
388 | -! |
389 | +!---------------------------- |
390 | ! LDA+U Projectors |
391 | ! Here we follow the scheme used for the KB projectors |
392 | ! |
393 | |
394 | === modified file 'Src/atmfuncs.f' |
395 | --- Src/atmfuncs.f 2016-04-29 07:31:13 +0000 |
396 | +++ Src/atmfuncs.f 2018-04-22 14:22:29 +0000 |
397 | @@ -20,6 +20,8 @@ |
398 | use atm_types |
399 | use radial, only: rad_get, rad_func |
400 | use spher_harm, only: rlylm |
401 | + |
402 | + |
403 | |
404 | implicit none |
405 | ! |
406 | |
407 | === modified file 'Src/atmparams.f' |
408 | --- Src/atmparams.f 2016-01-25 16:00:16 +0000 |
409 | +++ Src/atmparams.f 2018-04-22 14:22:29 +0000 |
410 | @@ -21,7 +21,11 @@ |
411 | C INTEGER NKBMX : Maximum number of Kleinman-Bylander projectors |
412 | C for each angular momentum |
413 | |
414 | - integer, parameter, public :: nkbmx = 2 |
415 | +C For the off-site SO calculation plus semicore states |
416 | +C there will be at least 4 KBs for each l angular momentum |
417 | +C (for each l shell we have J = l +/- 1/2 ) |
418 | + integer, parameter, public :: nkbmx = 4 |
419 | + |
420 | |
421 | C INTEGER NSMX : Maximum number of semicore shells for each angular |
422 | C momentum present in the atom ( for normal atom nsmx=0) |
423 | |
424 | === modified file 'Src/atom.F' |
425 | --- Src/atom.F 2018-01-02 09:06:31 +0000 |
426 | +++ Src/atom.F 2018-04-22 14:22:29 +0000 |
427 | @@ -97,7 +97,7 @@ |
428 | . rco,lambda_in,atm_label,npolorb,semic, |
429 | . nsemic,cnfigmx,charge_in,smass,basistype, |
430 | . ISIN,RINN,VCTE,qcoe,qyuk,qwid, |
431 | - . split_norm,filtercut_in,basp, spp) |
432 | + . split_norm,filtercut_in,basp,spp,lj_projs) |
433 | |
434 | use atm_types, only: species_info |
435 | |
436 | @@ -105,6 +105,7 @@ |
437 | |
438 | type(basis_def_t), pointer :: basp |
439 | type(species_info), intent(inout) :: spp |
440 | + logical, intent(in) :: lj_projs |
441 | |
442 | integer, intent(in) :: izin |
443 | ! Atomic number (if IZ is negative it will be regarded as a set of |
444 | @@ -242,6 +243,7 @@ |
445 | real(dp) |
446 | . rofi(nrmax), drdi(nrmax), s(nrmax), |
447 | . vps(nrmax,0:lmaxd), rphi(nrmax,0:lmaxd,nsemx), |
448 | + . vps_u(nrmax,0:lmaxd), |
449 | . vlocal(nrmax), vxc(nrmax), ve(nrmax), |
450 | . rho(nrmax), chcore(nrmax), rho_PAO(nrmax), auxrho(nrmax), |
451 | . vePAO(nrmax), qPAO(0:lmaxd,nsemx), chlocal(nrmax), |
452 | @@ -329,7 +331,7 @@ |
453 | ! |
454 | ! Reading pseudopotentials |
455 | ! |
456 | - call read_vps(lmxo, lmxkb, nrval,a,b,rofi,drdi,s,vps, |
457 | + call read_vps(lmxo, lmxkb, nrval,a,b,rofi,drdi,s,vps,vps_u, |
458 | . rho, chcore, zval, chgvps, nicore, irel, icorr,basp) |
459 | |
460 | do ir=1,nrval |
461 | @@ -569,8 +571,8 @@ |
462 | ! Calculation of the Kleinman-Bylander projector functions |
463 | ! |
464 | call KBgen(is, a,b,rofi,drdi,s, |
465 | - . vps, vlocal, ve, nrval, Zval, lmxkb, |
466 | - . nkbl, erefkb, nkb, spp) |
467 | + . vps, vps_u, vlocal, ve, nrval, Zval, lmxkb, |
468 | + . nkbl, erefkb, nkb, spp, lj_projs) |
469 | |
470 | elseif(flting.lt.0.0d0) then |
471 | ! |
472 | @@ -1856,7 +1858,7 @@ |
473 | |
474 | |
475 | subroutine KBproj(ikb,rofi,drdi,vps,vlocal,nrwf,l,rphi, |
476 | - . dkbcos,ekb,proj,nrc) |
477 | + . dkbcos,ekb,proj,nrc,rphi2,vii) |
478 | C |
479 | C This routine calculates the Kleinman-Bylander projector |
480 | C with angular momentum l. |
481 | @@ -1872,6 +1874,7 @@ |
482 | . rphi(*), vlocal(*) |
483 | real(dp), intent(out) :: proj(*), dkbcos, ekb |
484 | integer, intent(out) :: nrc |
485 | + real(dp), intent(inout) :: rphi2(:,:), vii(:) |
486 | C |
487 | C Internal variables |
488 | C |
489 | @@ -1880,8 +1883,6 @@ |
490 | . dnrm, vl, vphi, avgv, r, phi, dknrm, |
491 | . dincv, rc, sum, vij(nkbmx) |
492 | |
493 | - real(dp), save :: rphi2(nrmax,nkbmx), vii(nkbmx) |
494 | - |
495 | integer ir, jkb |
496 | |
497 | real(dp), parameter :: eps=1.0d-6 |
498 | @@ -2702,7 +2703,7 @@ |
499 | |
500 | ! |
501 | subroutine read_vps(lmxo, lmxkb, |
502 | - . nrval,a,b,rofi,drdi,s,vps, |
503 | + . nrval,a,b,rofi,drdi,s,vps, vps_u, |
504 | . rho, chcore, zval, chgvps, |
505 | . nicore, irel, icorr,basp) |
506 | |
507 | @@ -2718,14 +2719,14 @@ |
508 | |
509 | real(dp) |
510 | . rofi(nrmax), drdi(nrmax), s(nrmax), vps(nrmax,0:lmaxd), |
511 | + . vps_u(nrmax,0:lmaxd), |
512 | . rho(nrmax), chcore(nrmax) |
513 | |
514 | real(dp) |
515 | . a, b, zval |
516 | - |
517 | integer nrval, lmxo, lmxkb |
518 | - |
519 | character nicore*4, irel*3, icorr*2 |
520 | + integer :: nup_end |
521 | C |
522 | C Internal variables |
523 | C |
524 | @@ -2736,7 +2737,7 @@ |
525 | . ea, rpb, chgvps |
526 | |
527 | integer |
528 | - . nr, nodd, lmax, linput, npotd, npotu, ndown, l, ir, i |
529 | + . nr, nodd, lmax, linput, npotd, npotu, ndown, l, ir, i, nup |
530 | |
531 | character method(6)*10,text*70 |
532 | |
533 | @@ -2792,12 +2793,8 @@ |
534 | write(6,'(7a)') |
535 | . 'read_vps: ',method(1),(method(i),i=3,6) |
536 | |
537 | -C We are going to find the charge configuration |
538 | -C used for the pseudopotential generation using the information given in |
539 | -C the 'text' variable. |
540 | - |
541 | + !Total charge density used for the pseudopotential generation |
542 | chgvps = vp%gen_zval |
543 | - |
544 | write(6,'(a,f10.5)') 'Total valence charge: ', chgvps |
545 | |
546 | if (nicore.ne.'nc ') then |
547 | @@ -2842,9 +2839,9 @@ |
548 | enddo |
549 | |
550 | |
551 | -! Ionic pseudopotentials (Only 'down' used) |
552 | +! Ionic pseudopotentials (down and up) |
553 | |
554 | - do 20 ndown=1,lmax+1 |
555 | + do ndown=1,lmax+1 |
556 | l = vp%ldown(ndown) |
557 | if (l.ne.ndown-1) then |
558 | write(6,'(a)') |
559 | @@ -2858,40 +2855,37 @@ |
560 | enddo |
561 | vps(1,l) = vps(2,l) ! AG |
562 | |
563 | - 20 continue |
564 | - |
565 | + enddo |
566 | + |
567 | + vps_u = 0.0_dp |
568 | + ! For backward compatibility with original OSSO branch, |
569 | + ! put 'keep-npotu-bug T' in fdf file |
570 | + ! To be removed altogether for releases |
571 | + if (fdf_get('keep-npotu-bug',.false.)) then |
572 | + nup_end = min(lmax,npotu-1) |
573 | + write(6,'(a)') 'atom: *** Buggy code in highest-l ' // |
574 | + $ 'SO component setup enabled ***' |
575 | + else |
576 | + nup_end = npotu |
577 | + endif |
578 | + do nup=1,nup_end |
579 | + l = vp%lup(nup) |
580 | + vps_u(1:nrval,l) = vp%vup(nup,1:nrval) |
581 | + do ir=2,nrval |
582 | + vps_u(ir,l)=vps_u(ir,l)/rofi(ir) |
583 | + enddo |
584 | + vps_u(1,l) = vps_u(2,l) |
585 | + enddo |
586 | |
587 | ! Core and valence charge density |
588 | |
589 | chcore(1:nrval) = vp%chcore(1:nrval) |
590 | rho(1:nrval) = vp%chval(1:nrval) |
591 | -C |
592 | -C Obtain an ionic-pseudopotential if core correction for Hartree |
593 | -C potential |
594 | -! |
595 | -! AG: OBSOLETE, as the program will stop in this case. |
596 | - |
597 | - if ((nicore.eq.'pche').or.(nicore.eq.'fche')) then |
598 | - call vhrtre(chcore,ve,rofi,drdi,s,nrval,a) |
599 | - do l=0,lmax |
600 | - do ir=2,nrval |
601 | - vps(ir,l)=vps(ir,l)+ve(ir) |
602 | - enddo |
603 | - vps(1,l) = vps(2,l) ! AG |
604 | - enddo |
605 | - endif |
606 | - |
607 | - return |
608 | - |
609 | - 5000 continue |
610 | - write(6,*) |
611 | - . 'ERROR: You are using an old pseudopotential file.', |
612 | - . ' Siesta needs a newer version.' |
613 | - call die |
614 | - |
615 | + |
616 | end subroutine read_vps |
617 | ! |
618 | - subroutine comKB(is,a,b,rofi,proj,l,ikb,rc,ekb,nrc,spp) |
619 | + subroutine comKB(is,a,b,rofi,proj,l,lj_projs,jk, |
620 | + $ ikb,rc,ekb,nrc,spp) |
621 | C |
622 | C Creates the common block with all the information about the |
623 | C Kleinman-Bylander projectors. |
624 | @@ -2906,6 +2900,8 @@ |
625 | integer, intent(in) :: l, nrc,is, ikb |
626 | real(dp), intent(in) :: rc, ekb, proj(nrmax), a, b, |
627 | . rofi(nrmax) |
628 | + logical, intent(in) :: lj_projs |
629 | + integer, intent(in) :: jk |
630 | type(species_info), intent(inout) :: spp |
631 | |
632 | character(len=40) filename |
633 | @@ -2932,10 +2928,17 @@ |
634 | |
635 | spp%pjnl_n(n) = ikb |
636 | spp%pjnl_l(n) = l |
637 | + if (lj_projs) then |
638 | + spp%pjnl_j(n) = l + (2*jk-3)*0.5_dp ! l -/+ 1/2 |
639 | + if (l == 0 ) spp%pjnl_j(n) = 0.5_dp ! special case: only jk=1 |
640 | + else |
641 | + spp%pjnl_j(n) = 0.0_dp |
642 | + endif |
643 | do m = -l, l |
644 | ntot = ntot + 1 |
645 | spp%pj_index(ntot) = n |
646 | spp%pj_l(ntot) = l |
647 | + spp%pj_j(ntot) = spp%pjnl_j(n) |
648 | spp%pj_m(ntot) = m |
649 | enddo |
650 | spp%nprojs = ntot |
651 | @@ -2983,8 +2986,8 @@ |
652 | end subroutine comkb |
653 | ! |
654 | subroutine KBgen(is, a,b,rofi,drdi,s, |
655 | - . vps, vlocal, ve, nrval, Zval, lmxkb, |
656 | - . nkbl, erefkb, nkb, spp) |
657 | + . vps, vps_u, vlocal, ve, nrval, Zval, lmxkb, |
658 | + . nkbl, erefkb, nkb, spp, lj_projs) |
659 | |
660 | use basis_specs, only: restricted_grid |
661 | use atom_options, only: new_kb_reference_orbitals |
662 | @@ -3002,28 +3005,34 @@ |
663 | |
664 | implicit none |
665 | |
666 | - real(dp) |
667 | - . a, b, rofi(nrmax), vps(nrmax,0:lmaxd), |
668 | + real(dp), intent(in) :: |
669 | + . a, b, rofi(nrmax), vps(nrmax,0:lmaxd), vps_u(nrmax,0:lmaxd), |
670 | . drdi(nrmax), s(nrmax), ve(nrmax),vlocal(nrmax), |
671 | . Zval, erefkb(nkbmx,0:lmaxd) |
672 | |
673 | - integer |
674 | + integer, intent(in) :: |
675 | . nrval, lmxkb, nkb, is, nkbl(0:lmaxd) |
676 | |
677 | type(species_info), intent(inout) :: spp |
678 | + real(dp), allocatable :: rphi2(:,:,:), vii(:,:) |
679 | + real(dp), allocatable :: rphi(:,:,:) |
680 | + real(dp), allocatable :: eref(:,:) |
681 | + |
682 | + logical, intent(in) :: lj_projs |
683 | C |
684 | C Internal variables |
685 | C |
686 | integer |
687 | . l,nprin, nnodes, ighost, nrwf, ikb, ir, |
688 | - . nrc, nrlimit, n_pjnl, nkbs_tot |
689 | - real(dp) |
690 | - . rc(nkbmx,0:lmaxd), dkbcos(nkbmx,0:lmaxd), |
691 | - . ekb(nkbmx,0:lmaxd) |
692 | + . nrc, nrlimit, n_pjnl, nkbs_tot, jk, nj |
693 | + real(dp) :: rc, dkbcos, ekb |
694 | |
695 | real(dp) |
696 | - . rphi(nrmax,nkbmx), rmax, dnrm, |
697 | - . proj(nrmax) |
698 | + . rmax, dnrm, |
699 | + . proj(nrmax), vp(nrmax) |
700 | + |
701 | + character(len=2) :: jstr |
702 | + logical :: multiple_projectors |
703 | |
704 | C The atomic wavefunctions and/or its energy derivatives are |
705 | C calculated only inside a sphere of radius Rmax. To define the |
706 | @@ -3056,13 +3065,20 @@ |
707 | |
708 | spp%lmax_projs = lmxkb |
709 | |
710 | - ! Generalize this for lj projectors |
711 | nkbs_tot = 0 |
712 | n_pjnl = 0 |
713 | do l = 0, lmxkb |
714 | - n_pjnl = n_pjnl + nkbl(l) |
715 | - nkbs_tot = nkbs_tot + nkbl(l)*(2*l+1) |
716 | + do ikb = 1, nkbl(l) |
717 | + n_pjnl = n_pjnl + 1 |
718 | + nkbs_tot = nkbs_tot + (2*l+1) |
719 | + if (lj_projs .and. l>0) then ! j=l+1/2 and j=l-1/2 shells |
720 | + n_pjnl = n_pjnl + 1 |
721 | + nkbs_tot = nkbs_tot + (2*l+1) |
722 | + endif |
723 | + enddo |
724 | enddo |
725 | + |
726 | + spp%lj_projs = lj_projs |
727 | |
728 | ! Eventually will make the arrays allocatable |
729 | if (n_pjnl > maxn_pjnl) then |
730 | @@ -3076,88 +3092,128 @@ |
731 | ! zero out for build-up in comkb |
732 | spp%n_pjnl = 0 |
733 | spp%nprojs = 0 |
734 | + |
735 | + write(6,'(/,a)')'KBgen: Kleinman-Bylander projectors: ' |
736 | + |
737 | + multiple_projectors = .false. |
738 | + |
739 | + if (lj_projs) then |
740 | + nj = 2 |
741 | + else |
742 | + nj = 1 |
743 | + endif |
744 | |
745 | + ! Some output related to ghosts might be changed |
746 | + ! Note ordering of projectors |
747 | + ! Independent projector stacks for different j's |
748 | + allocate (rphi2(nrmax,nkbmx,nj), vii(nkbmx,nj)) |
749 | + ! For the derivative option, we need a previous projector |
750 | + ! and the previous reference energy |
751 | + allocate (rphi(nrmax,nkbmx,nj)) |
752 | + allocate (eref(nkbmx,nj)) |
753 | do l=0,lmxkb |
754 | - do ir=1,nrmax |
755 | - do ikb=1,nkbmx |
756 | - rphi(ir,ikb)=0.0d0 |
757 | - enddo |
758 | - proj(ir)=0.0d0 |
759 | - enddo |
760 | + rphi(:,:,:) = 0.0_dp |
761 | do ikb= 1, nkbl(l) |
762 | -C |
763 | -C Atomic wavefunctions and eigenvalues |
764 | -C for the construction of the KB projectors |
765 | -C |
766 | -C If the reference energies have not been specifed, the eigenstates |
767 | -C with the condition of being zero at r(nrval) will be used. |
768 | -C |
769 | + do jk = 1, nj ! j-, j+ |
770 | + |
771 | + if (jk == 2 .and. l==0) CYCLE ! only one proj for l=0 |
772 | + if (lj_projs .and. l>0 ) then |
773 | + ! Set up the appropriate potential and label |
774 | + if (jk == 1) then |
775 | + ! V(l-j/2) = Vdn - (l+1)/2 Vup = Vion - (l+1)/2 Vso |
776 | + vp(:) = vps(:,l) - 0.5_dp*(l+1)*vps_u(:,l) |
777 | + jstr = 'j-' |
778 | + else |
779 | + ! V(l+1/2) = Vdn + l/2 Vup = Vion + l/2 Vso |
780 | + vp(:) = vps(:,l) + 0.5_dp*l*vps_u(:,l) |
781 | + jstr = 'j+' |
782 | + endif |
783 | + else |
784 | + vp(:) = vps(:,l) |
785 | + jstr = ' ' |
786 | + endif |
787 | + proj(:) = 0.0_dp |
788 | + |
789 | +! Atomic wavefunctions and eigenvalues |
790 | +! for the construction of the KB projectors |
791 | + |
792 | + ! We use the same user-entered reference energies for both j's |
793 | + |
794 | if (erefkb(ikb,l).ge.1.0d3) then |
795 | + ! If the reference energies have not been specifed, the |
796 | + ! eigenstates with the condition of being zero at r(nrval) |
797 | + ! will be used. |
798 | nnodes=ikb |
799 | nprin=l+1 |
800 | - |
801 | - call schro_eq(Zval,rofi,vps(1,l),ve,s,drdi, |
802 | + ! use eref to avoid overwriting erefkb(,) for next j |
803 | + call schro_eq(Zval,rofi,vp,ve,s,drdi, |
804 | . nrlimit,l,a,b,nnodes,nprin, |
805 | - . erefkb(ikb,l),rphi(1,ikb)) |
806 | + . eref(ikb,jk),rphi(1,ikb,jk)) |
807 | C Normalization of the eigenstates inside a sphere of radius Rmax |
808 | dnrm=0.0d0 |
809 | do ir=1,nrwf |
810 | - dnrm=dnrm+drdi(ir)*rphi(ir,ikb)**2 |
811 | + dnrm=dnrm+drdi(ir)*rphi(ir,ikb,jk)**2 |
812 | enddo |
813 | dnrm=sqrt(dnrm) |
814 | do ir=1,nrwf |
815 | - rphi(ir,ikb)=rphi(ir,ikb)/dnrm |
816 | + rphi(ir,ikb,jk)=rphi(ir,ikb,jk)/dnrm |
817 | enddo |
818 | C |
819 | elseif((erefkb(ikb,l).le.-1.0d3).and. |
820 | . (ikb.gt.1) ) then |
821 | -C If the energy is specified to be 1000 Ry, the energy derivative |
822 | -C of the previous wavefunction will be used |
823 | -C |
824 | - call energ_deriv(a,rofi,rphi(1,ikb-1),vps(1,l), |
825 | - . ve,drdi,nrwf,l,erefkb(ikb-1,l), |
826 | - . rphi(1,ikb),nrval) |
827 | - erefkb(ikb,l)=0.0d0 |
828 | -C |
829 | + ! If the energy is specified to be 1000 Ry, the energy |
830 | + ! derivative of the previous wavefunction will be used |
831 | + call energ_deriv(a,rofi,rphi(1,ikb-1,jk),vp(1), |
832 | + . ve,drdi,nrwf,l,eref(ikb-1,jk), |
833 | + . rphi(1,ikb,jk),nrval) |
834 | + eref(ikb,jk)=0.0_dp |
835 | + |
836 | else |
837 | -C If the reference energies have been specified, we just use them |
838 | -C |
839 | - call rphi_vs_e(a,b,rofi,vps(1,l), |
840 | + ! If the reference energies have been specified, we just |
841 | + ! use them |
842 | + call rphi_vs_e(a,b,rofi,vp(1), |
843 | . ve,nrval,l,erefkb(ikb,l), |
844 | - . rphi(1,ikb),Rmax) |
845 | -C |
846 | + . rphi(1,ikb,jk),Rmax) |
847 | + eref(ikb,jk) = erefkb(ikb,l) |
848 | endif |
849 | -C |
850 | -C Ghost analysis |
851 | -C |
852 | + |
853 | + ! Ghost analysis |
854 | + |
855 | if (nkbl(l).eq.1) then |
856 | - call ghost(Zval,rofi,vps(:,l),vlocal, |
857 | + call ghost(Zval,rofi,vp(:),vlocal, |
858 | . ve,s,drdi,nrlimit,l,a,b,nrwf, |
859 | - . erefkb(ikb,l),rphi(:,ikb),ighost) |
860 | + . eref(ikb,jk),rphi(:,ikb,jk),ighost) |
861 | else |
862 | - if (ikb.eq.1) |
863 | - . write(6,'(a,i3,/a)') |
864 | - . 'KBgen: More than one KB projector for l=',l, |
865 | - . 'KBgen: ghost states analysis will be not performed' |
866 | + multiple_projectors = .true. |
867 | endif |
868 | -C |
869 | -C KB Projectors |
870 | -C |
871 | - call KBproj(ikb,rofi,drdi,vps(1,l),vlocal,nrwf,l, |
872 | - . rphi(1,ikb),dkbcos(ikb,l),ekb(ikb,l),proj,nrc) |
873 | - |
874 | -C |
875 | - rc(ikb,l)=rofi(nrc) |
876 | -C |
877 | -C Common block with the information about the KB projectors |
878 | -C |
879 | - call comKB(is,a,b,rofi,proj, |
880 | - . l,ikb,rc(ikb,l),ekb(ikb,l),nrc, spp) |
881 | -C |
882 | - |
883 | - enddo |
884 | - enddo |
885 | + |
886 | + ! The projector stack and vii are passed as arguments |
887 | + ! to enable the needed loop ordering |
888 | + call KBproj(ikb,rofi,drdi,vp,vlocal,nrwf,l, |
889 | + . rphi(1,ikb,jk),dkbcos,ekb,proj,nrc, |
890 | + . rphi2(:,:,jk),vii(:,jk)) |
891 | + |
892 | + rc = rofi(nrc) |
893 | + |
894 | + ! Store KB projectors in data structure |
895 | + |
896 | + call comKB(is,a,b,rofi,proj,l,lj_projs,jk, |
897 | + . ikb,rc,ekb,nrc, spp) |
898 | + |
899 | + write(6,'(a2,1x,a,i2,4(3x,a,f10.6))') jstr, |
900 | + . 'l=',l, 'rc=',rc, 'el=',eref(ikb,jk), |
901 | + . 'Ekb=',ekb,'kbcos=',dkbcos |
902 | + |
903 | + enddo ! jk |
904 | + enddo ! ikb:1,nkbl |
905 | + enddo ! l |
906 | + deallocate(rphi,rphi2,vii,eref) |
907 | |
908 | + if (multiple_projectors) then |
909 | + write(6,'(a,/a)') |
910 | + . 'KBgen: More than one KB projector for some l shell(s)', |
911 | + . 'KBgen: ghost-state analysis will not be performed' |
912 | + endif |
913 | if (ighost.eq.1) then |
914 | write(6,"(2a)")'KBgen: WARNING: ', |
915 | . 'Ghost states have been detected' |
916 | @@ -3169,34 +3225,14 @@ |
917 | write(6,"(a)") " KBgen: *** Warning Ignored by User" |
918 | ighost = 0 |
919 | else |
920 | - call die |
921 | + call die("Ghost states detected") |
922 | endif |
923 | endif |
924 | |
925 | - write(6,'(/,a)')'KBgen: Kleinman-Bylander projectors: ' |
926 | - do l=0,lmxkb |
927 | - do ikb=1, nkbl(l) |
928 | - write(6,'(3x,a,i2,4(3x,a,f10.6))') |
929 | - . 'l=',l, 'rc=',rc(ikb,l), 'el=',erefkb(ikb,l), |
930 | - . 'Ekb=',ekb(ikb,l),'kbcos=',dkbcos(ikb,l) |
931 | - enddo |
932 | - enddo |
933 | -C |
934 | -C Total number of Kleinman-Bylander projectors |
935 | -C |
936 | - nkb=0 |
937 | - do l=0,lmxkb |
938 | - do ikb=1,nkbl(l) |
939 | - nkb=nkb+(2*l+1) |
940 | - enddo |
941 | - enddo |
942 | - write(6,'(/,a, i4)') |
943 | - .'KBgen: Total number of Kleinman-Bylander projectors: ', nkb |
944 | - if (nkb /= spp%nprojs) then |
945 | - print *, "spp%nprojs: ", spp%nprojs |
946 | - call die("Mismatch nkb spp%nprojs") |
947 | - endif |
948 | -C |
949 | + write(6,'(/,a, i4)') |
950 | + .'KBgen: Total number of Kleinman-Bylander projectors: ', |
951 | + $ spp%nprojs |
952 | + |
953 | end subroutine KBgen |
954 | ! |
955 | subroutine Basis_gen(Zval,is, iz, a,b,rofi,drdi,s, |
956 | |
957 | === modified file 'Src/bands.F' |
958 | --- Src/bands.F 2017-10-10 19:27:53 +0000 |
959 | +++ Src/bands.F 2018-04-22 14:22:29 +0000 |
960 | @@ -366,7 +366,7 @@ |
961 | use atmfuncs, only : symfio, cnfigfio, labelfis, nofis |
962 | use writewave, only : wfs_filename |
963 | |
964 | - use m_spin, only: NoMagn, SPpol, NonCol, SpOrb |
965 | + use m_spin, only: spin |
966 | |
967 | use m_diag_option, only: ParallelOverK, Serial |
968 | use m_diag, only: diag_init |
969 | @@ -459,7 +459,7 @@ |
970 | endif |
971 | |
972 | C Find the band energies |
973 | - if (NoMagn .or. SPpol) then |
974 | + if ( spin%none .or. spin%Col ) then |
975 | C fixspin and qs are not used in diagk, since getD=.false. ... |
976 | qs(1) = 0.0_dp |
977 | qs(2) = 0.0_dp |
978 | @@ -488,7 +488,7 @@ |
979 | ParallelOverK = SaveParallelOverK |
980 | if ( ParallelOverK ) Serial = .true. |
981 | |
982 | - elseif ( NonCol ) then |
983 | + elseif ( spin%NCol ) then |
984 | if (getPSI) then |
985 | if (node==0) then |
986 | write(6,*) "No WFS for non-colinear spin, yet..." |
987 | @@ -503,7 +503,7 @@ |
988 | . Haux, Saux, psi, Haux, Saux, aux, |
989 | . no_u, occtol, 1, no_u ) |
990 | |
991 | - elseif ( SpOrb ) then |
992 | + elseif ( spin%SO ) then |
993 | if (getPSI) then |
994 | if (node==0) then |
995 | write(6,*) "No WFS for spin-orbit, yet..." |
996 | |
997 | === modified file 'Src/basis_io.F' |
998 | --- Src/basis_io.F 2017-12-22 10:26:20 +0000 |
999 | +++ Src/basis_io.F 2018-04-22 14:22:29 +0000 |
1000 | @@ -401,8 +401,14 @@ |
1001 | ! KBs |
1002 | read(lun,*) |
1003 | do i=1,spp%n_pjnl |
1004 | - read(lun,*) |
1005 | + if (spp%lj_projs) then |
1006 | + read(lun,*) |
1007 | + $ spp%pjnl_l(i), spp%pjnl_j(i), spp%pjnl_n(i), |
1008 | + $ spp%pjnl_ekb(i) |
1009 | + else |
1010 | + read(lun,*) |
1011 | $ spp%pjnl_l(i), spp%pjnl_n(i), spp%pjnl_ekb(i) |
1012 | + endif |
1013 | call radial_read_ascii(spp%pjnl(i),lun, |
1014 | $ yp1=0.0_dp,ypn=huge(1.0_dp)) |
1015 | enddo |
1016 | @@ -417,6 +423,7 @@ |
1017 | nk = nk+1 |
1018 | spp%pj_n(nk) = spp%pjnl_n(i) |
1019 | spp%pj_l(nk) = spp%pjnl_l(i) |
1020 | + spp%pj_j(nk) = spp%pjnl_j(i) |
1021 | spp%pj_m(nk) = m |
1022 | spp%pj_index(nk) = i |
1023 | enddo |
1024 | @@ -450,6 +457,7 @@ |
1025 | integer, intent(in) :: unit |
1026 | |
1027 | character(len=78) line |
1028 | + integer :: iostat |
1029 | |
1030 | read(unit,'(a)') line |
1031 | if (trim(line) .eq. '<preamble>') then |
1032 | @@ -465,7 +473,12 @@ |
1033 | read(unit,*) p%mass |
1034 | read(unit,*) p%self_energy |
1035 | read(unit,*) p%lmax_basis, p%n_orbnl |
1036 | - read(unit,*) p%lmax_projs, p%n_pjnl |
1037 | + read(unit,fmt=*,iostat=iostat) p%lmax_projs, p%n_pjnl, p%lj_projs |
1038 | + if (iostat /=0 ) then |
1039 | + backspace(unit) |
1040 | + read(unit,*) p%lmax_projs, p%n_pjnl |
1041 | + p%lj_projs = .false. |
1042 | + endif |
1043 | |
1044 | allocate(p%orbnl(p%n_orbnl)) |
1045 | allocate(p%pjnl(p%n_pjnl)) |
1046 | @@ -817,9 +830,16 @@ |
1047 | do i=1,spp%n_pjnl |
1048 | zeta = spp%pjnl_n(i) |
1049 | l = spp%pjnl_l(i) |
1050 | - write(lun,'(2i3,f22.16,2x,a)') |
1051 | + if (spp%lj_projs) then |
1052 | + write(lun,'(i3,f4.1,i3,f22.16,2x,a)') |
1053 | + $ spp%pjnl_l(i), spp%pjnl_j(i), spp%pjnl_n(i), |
1054 | + $ spp%pjnl_ekb(i), |
1055 | + $ " #kb l, j, n (sequence number), Reference energy" |
1056 | + else |
1057 | + write(lun,'(2i3,f22.16,2x,a)') |
1058 | $ spp%pjnl_l(i), spp%pjnl_n(i), spp%pjnl_ekb(i), |
1059 | $ " #kb l, n (sequence number), Reference energy" |
1060 | + endif |
1061 | call radial_dump_ascii(spp%pjnl(i),lun) |
1062 | |
1063 | if (write_ion_plot_files) then |
1064 | @@ -949,8 +969,14 @@ |
1065 | write(unit,'(g22.12,4x,a)') p%self_energy, "# Self energy " |
1066 | write(unit,'(2i4,22x,a)') p%lmax_basis, p%n_orbnl, |
1067 | $ "# Lmax for basis, no. of nl orbitals " |
1068 | - write(unit,'(2i4,22x,a)') p%lmax_projs, p%n_pjnl, |
1069 | - $ "# Lmax for projectors, no. of nl KB projectors " |
1070 | + if (p%lj_projs) then |
1071 | + write(unit,'(2i4,1x,l1,20x,a)') p%lmax_projs, p%n_pjnl, |
1072 | + $ p%lj_projs, |
1073 | + $ "# Lmax for projectors, no. of nl KB projectors, LJ projs?" |
1074 | + else |
1075 | + write(unit,'(2i4,22x,a)') p%lmax_projs, p%n_pjnl, |
1076 | + $ "# Lmax for projectors, no. of nl KB projectors" |
1077 | + endif |
1078 | |
1079 | end subroutine write_header |
1080 | |
1081 | |
1082 | === modified file 'Src/broadcast_basis.F' |
1083 | --- Src/broadcast_basis.F 2016-06-28 05:57:03 +0000 |
1084 | +++ Src/broadcast_basis.F 2018-04-22 14:22:29 +0000 |
1085 | @@ -104,10 +104,14 @@ |
1086 | $ 0,MPI_Comm_World,MPIerror) |
1087 | call MPI_Bcast(spp%lmax_projs,1,MPI_integer, |
1088 | $ 0,MPI_Comm_World,MPIerror) |
1089 | + call MPI_Bcast(spp%lj_projs,1,MPI_logical, |
1090 | + $ 0,MPI_Comm_World,MPIerror) |
1091 | call MPI_Bcast(spp%pjnl_l,maxn_pjnl,MPI_integer, |
1092 | $ 0,MPI_Comm_World,MPIerror) |
1093 | call MPI_Bcast(spp%pjnl_n,maxn_pjnl,MPI_integer, |
1094 | $ 0,MPI_Comm_World,MPIerror) |
1095 | + call MPI_Bcast(spp%pjnl_j,maxn_pjnl,MPI_double_precision, |
1096 | + $ 0,MPI_Comm_World,MPIerror) |
1097 | call MPI_Bcast(spp%pjnl_ekb,maxn_pjnl,MPI_double_precision, |
1098 | $ 0,MPI_Comm_World,MPIerror) |
1099 | |
1100 | @@ -134,6 +138,8 @@ |
1101 | $ 0,MPI_Comm_World,MPIerror) |
1102 | call MPI_Bcast(spp%pj_l,maxnprojs,MPI_integer, |
1103 | $ 0,MPI_Comm_World,MPIerror) |
1104 | + call MPI_Bcast(spp%pj_j,maxnprojs,MPI_double_precision, |
1105 | + $ 0,MPI_Comm_World,MPIerror) |
1106 | call MPI_Bcast(spp%pj_m,maxnprojs,MPI_integer, |
1107 | $ 0,MPI_Comm_World,MPIerror) |
1108 | |
1109 | |
1110 | === modified file 'Src/compute_energies.F90' |
1111 | --- Src/compute_energies.F90 2017-12-21 15:49:49 +0000 |
1112 | +++ Src/compute_energies.F90 2018-04-22 14:22:29 +0000 |
1113 | @@ -47,8 +47,11 @@ |
1114 | lastkb, no_s, rmaxv, indxua, iphorb, lasto, & |
1115 | rmaxo, no_l |
1116 | use m_ntm, only: ntm |
1117 | - use m_spin, only: NoMagn, SPpol, NonCol, SpOrb |
1118 | - use m_spin, only: nspin, h_spin_dim, spinor_dim |
1119 | + |
1120 | + use m_spin, only: spin |
1121 | + use sparse_matrices, only: H0_offsiteSO |
1122 | + use parallel, only: IONode |
1123 | + |
1124 | use m_dipol, only: dipol |
1125 | use siesta_geom, only: na_u, na_s, xa, isa |
1126 | use m_rhog, only: rhog |
1127 | @@ -58,22 +61,20 @@ |
1128 | |
1129 | integer, intent(in) :: iscf |
1130 | |
1131 | - integer :: ihmat, ifa, istr, ispin, io |
1132 | + integer :: ispin, io |
1133 | #ifdef MPI |
1134 | real(dp) :: buffer1 |
1135 | #endif |
1136 | |
1137 | - real(dp) :: const |
1138 | - real(dp) :: dummy_stress(3,3), dummy_fa(1,1) |
1139 | - real(dp) :: dummy_E, g2max, dummy_H(1,1) |
1140 | logical :: mixDM |
1141 | |
1142 | + |
1143 | mixDM = (.not. (mixH .or. mix_charge)) |
1144 | |
1145 | ! Compute the band-structure energy |
1146 | |
1147 | call compute_EBS() |
1148 | - |
1149 | + |
1150 | ! These energies were calculated in the latest call to |
1151 | ! setup_hamiltonian, using as ingredient D_in |
1152 | |
1153 | @@ -126,36 +127,104 @@ |
1154 | |
1155 | subroutine compute_EBS() |
1156 | |
1157 | + real(dp) :: Ebs_SO(4) |
1158 | + complex(dp) :: Ebs_Daux(2,2), Ebs_Haux(2,2) |
1159 | + |
1160 | + integer :: i, j, ind |
1161 | + |
1162 | Ebs = 0.0_dp |
1163 | -! const factor takes into account that there are two nondiagonal |
1164 | -! elements in non-collinear spin density matrix, stored as |
1165 | -! ispin=1 => D11; ispin=2 => D22, ispin=3 => Real(D12); |
1166 | -! ispin=4 => Imag(D12) |
1167 | - |
1168 | - if ( SpOrb ) then |
1169 | - do io = 1,maxnh |
1170 | - Ebs = Ebs + H(io,1) * ( Dscf(io,1) ) & |
1171 | - + H(io,2) * ( Dscf(io,2) ) & |
1172 | - + H(io,3) * ( Dscf(io,7) ) & |
1173 | - + H(io,4) * ( Dscf(io,8) ) & |
1174 | - - H(io,5) * ( Dscf(io,5) ) & |
1175 | - - H(io,6) * ( Dscf(io,6) ) & |
1176 | - + H(io,7) * ( Dscf(io,3) ) & |
1177 | - + H(io,8) * ( Dscf(io,4) ) |
1178 | + |
1179 | +! Modifed for Off-Site Spin-orbit coupling by R. Cuadrado, Feb. 2018 |
1180 | +! |
1181 | +!***************************************************************************** |
1182 | +! Note about Ebs and E_Harris calculation for the Spin-Orbit: |
1183 | +!***************************************************************************** |
1184 | +! |
1185 | +! E_bs and E_Harris are calculated by means of the following |
1186 | +! complex matrix multiplication: |
1187 | +! |
1188 | +! E_bs = Re { Tr[ H * DM ] } |
1189 | +! E_Harris = Re { Tr[ H * (DM-DM_old) ] } |
1190 | +! |
1191 | +! In the following: DM/H(1,1) --> up/up <--> uu |
1192 | +! DM/H(2,2) --> down/down <--> dd |
1193 | +! DM/H(1,2) --> up/down <--> ud |
1194 | +! DM/H(2,1) --> down/up <--> du |
1195 | +! |
1196 | +! Using DM/H components, E_bs would be: |
1197 | +! |
1198 | +! E_bs(1)=Re{sum_ij(H_ij(1,1)*D_ji(1,1))}=Re{sum_ij(H_ij^uu*(DM_ij^uu)^*)} |
1199 | +! E_bs(2)=Re{sum_ij(H_ij(2,2)*D_ji(2,2))}=Re{sum_ij(H_ij^dd*(DM_ij^dd)^*)} |
1200 | +! E_bs(3)=Re{sum_ij(H_ij(1,2)*D_ji(2,1))}=Re{sum_ij(H_ij^ud*(DM_ij^ud)^*)} |
1201 | +! E_bs(4)=Re{sum_ij(H_ij(2,1)*D_ji(1,2))}=Re{sum_ij(H_ij^du*(DM_ij^du)^*)} |
1202 | +! |
1203 | +! Where: |
1204 | +! |
1205 | +! DM_ij^uu = (DM_ji^uu)^* |
1206 | +! DM_ij^dd = (DM_ji^dd)^* |
1207 | +! DM_ij^ud = (DM_ij^du)^* |
1208 | +! DM_ij^du = (DM_ij^ud)^* |
1209 | +! |
1210 | +! Ebs_Haux and Ebs_Daux ARE NOT the dense matrix that appear in |
1211 | +! diag3g/3k, they are just two complex numbers (per each io index) used |
1212 | +! as an artifact to multiply the elements of the H/DM matrices in a such |
1213 | +! way that the result gives Re{Tr[H*DM]}. For example, |
1214 | +! |
1215 | +! H_12(1,1)*DM_21(1,1) <==> Re{ [H_12(1)+iH_12(5)]*[DM_21(1)+iDM_21(5)] } = |
1216 | +! H_12(1)*DM_21(1) - H_12(5)*DM_21(5) = |
1217 | +! H_12(1)*DM_12(1) + H_12(5)*DM_12(5) |
1218 | +! |
1219 | +! H_12(1,2)*DM_21(2,1) <==> Re{ [H_12(3)+iH_12(4)]*[DM_21(7)+iDM_21(8)] } = |
1220 | +! H_12(3)*DM_21(7) - H_12(4)*DM_21(8) = |
1221 | +! H_12(3)*DM_12(3) + H_12(4)*DM_12(4) |
1222 | +! |
1223 | +! Since DM_21(2,1) = [DM_12(1,2)]^* |
1224 | +! |
1225 | +! Same comments are valid for the E_Harris calculation. |
1226 | +! |
1227 | +!***************************************************************************** |
1228 | +! |
1229 | + if ( spin%SO ) then |
1230 | + |
1231 | + Ebs_SO = 0.0_dp |
1232 | + Ebs_Daux = dcmplx(0.0_dp, 0.0_dp) |
1233 | + Ebs_Haux = dcmplx(0.0_dp, 0.0_dp) |
1234 | + |
1235 | + do io = 1, maxnh |
1236 | + |
1237 | + Ebs_Haux(1,1) = dcmplx(H(io,1),H(io,5)) |
1238 | + Ebs_Haux(2,2) = dcmplx(H(io,2),H(io,6)) |
1239 | + Ebs_Haux(1,2) = dcmplx(H(io,3),-H(io,4)) |
1240 | + Ebs_Haux(2,1) = dcmplx(H(io,7),H(io,8)) |
1241 | + |
1242 | + Ebs_Daux(1,1) = dcmplx(Dscf(io,1),Dscf(io,5)) |
1243 | + Ebs_Daux(2,2) = dcmplx(Dscf(io,2),Dscf(io,6)) |
1244 | + Ebs_Daux(1,2) = dcmplx(Dscf(io,3),-Dscf(io,4)) |
1245 | + Ebs_Daux(2,1) = dcmplx(Dscf(io,7),Dscf(io,8)) |
1246 | + |
1247 | + |
1248 | + Ebs_SO(1) = Ebs_SO(1) + real( Ebs_Haux(1,1)*dconjg(Ebs_Daux(1,1)) ) |
1249 | + Ebs_SO(2) = Ebs_SO(2) + real( Ebs_Haux(2,2)*dconjg(Ebs_Daux(2,2)) ) |
1250 | + Ebs_SO(3) = Ebs_SO(3) + real( Ebs_Haux(1,2)*dconjg(Ebs_Daux(1,2)) ) |
1251 | + Ebs_SO(4) = Ebs_SO(4) + real( Ebs_Haux(2,1)*dconjg(Ebs_Daux(2,1)) ) |
1252 | + |
1253 | enddo |
1254 | - else if ( NonCol ) then |
1255 | + |
1256 | + Ebs = sum ( Ebs_SO ) |
1257 | + |
1258 | + else if ( spin%NCol ) then |
1259 | do io = 1,maxnh |
1260 | Ebs = Ebs + H(io,1) * ( Dscf(io,1) ) & |
1261 | + H(io,2) * ( Dscf(io,2) ) & |
1262 | + 2.0_dp * H(io,3) * ( Dscf(io,3) ) & |
1263 | + 2.0_dp * H(io,4) * ( Dscf(io,4) ) |
1264 | enddo |
1265 | - else if ( SPpol ) then |
1266 | + else if ( spin%Col ) then |
1267 | do io = 1,maxnh |
1268 | Ebs = Ebs + H(io,1) * Dscf(io,1) & |
1269 | + H(io,2) * Dscf(io,2) |
1270 | enddo |
1271 | - else if ( NoMagn ) then |
1272 | + else if ( spin%none ) then |
1273 | do io = 1,maxnh |
1274 | Ebs = Ebs + H(io,1) * Dscf(io,1) |
1275 | enddo |
1276 | @@ -170,36 +239,65 @@ |
1277 | |
1278 | subroutine compute_DEharr() |
1279 | |
1280 | + real(dp) :: DEharr_SO(4) |
1281 | + complex(dp) :: DEharr_Daux(2,2), DEharr_Haux(2,2), DEharr_Daux_old(2,2) |
1282 | + |
1283 | DEharr = 0.0_dp |
1284 | - ! const factor takes into account that there are two nondiagonal |
1285 | - ! elements in non-collinear spin density matrix, stored as |
1286 | - ! ispin=1 => D11; ispin=2 => D22, ispin=3 => Real(D12); |
1287 | - ! ispin=4 => Imag(D12) |
1288 | - |
1289 | - if ( SpOrb ) then |
1290 | - do io = 1,maxnh |
1291 | - DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) & |
1292 | - + H(io,2) * ( Dscf(io,2) - Dold(io,2) ) & |
1293 | - + H(io,3) * ( Dscf(io,7) - Dold(io,7) ) & |
1294 | - + H(io,4) * ( Dscf(io,8) - Dold(io,8) ) & |
1295 | - - H(io,5) * ( Dscf(io,5) - Dold(io,5) ) & |
1296 | - - H(io,6) * ( Dscf(io,6) - Dold(io,6) ) & |
1297 | - + H(io,7) * ( Dscf(io,3) - Dold(io,3) ) & |
1298 | - + H(io,8) * ( Dscf(io,4) - Dold(io,4) ) |
1299 | - enddo |
1300 | - else if ( NonCol ) then |
1301 | + |
1302 | + if ( spin%SO ) then |
1303 | + |
1304 | + DEharr_SO = 0.0_dp |
1305 | + DEharr_Daux = dcmplx(0.0_dp, 0.0_dp) |
1306 | + DEharr_Daux_old = dcmplx(0.0_dp, 0.0_dp) |
1307 | + DEharr_Haux = dcmplx(0.0_dp, 0.0_dp) |
1308 | + |
1309 | + do io = 1, maxnh |
1310 | + |
1311 | + DEharr_Haux(1,1) = dcmplx( H(io,1),H(io,5) ) |
1312 | + DEharr_Haux(2,2) = dcmplx( H(io,2),H(io,6) ) |
1313 | + DEharr_Haux(1,2) = dcmplx( H(io,3),H(io,4) ) ! more clear: -4 here... |
1314 | + DEharr_Haux(2,1) = dcmplx( H(io,7),H(io,8) ) |
1315 | + |
1316 | + DEharr_Daux(1,1) = dcmplx( Dscf(io,1),Dscf(io,5) ) |
1317 | + DEharr_Daux(2,2) = dcmplx( Dscf(io,2),Dscf(io,6) ) |
1318 | + DEharr_Daux(1,2) = dcmplx( Dscf(io,3),Dscf(io,4) ) ! ... and -4 here, as in Ebs |
1319 | + DEharr_Daux(2,1) = dcmplx( Dscf(io,7),Dscf(io,8) ) |
1320 | + |
1321 | + DEharr_Daux_old(1,1) = dcmplx( Dold(io,1),Dold(io,5) ) |
1322 | + DEharr_Daux_old(2,2) = dcmplx( Dold(io,2),Dold(io,6) ) |
1323 | + DEharr_Daux_old(1,2) = dcmplx( Dold(io,3),Dold(io,4) ) ! ... and -4 here. |
1324 | + DEharr_Daux_old(2,1) = dcmplx( Dold(io,7),Dold(io,8) ) |
1325 | + |
1326 | + |
1327 | + DEharr_SO(1) = DEharr_SO(1) & |
1328 | + + real( DEharr_Haux(1,1)*dconjg(DEharr_Daux(1,1)-DEharr_Daux_old(1,1)) ) |
1329 | + |
1330 | + DEharr_SO(2) = DEharr_SO(2) & |
1331 | + + real( DEharr_Haux(2,2)*dconjg(DEharr_Daux(2,2)-DEharr_Daux_old(2,2)) ) |
1332 | + |
1333 | + DEharr_SO(3) = DEharr_SO(3) & |
1334 | + + real( DEharr_Haux(1,2)*dconjg(DEharr_Daux(1,2)-DEharr_Daux_old(1,2)) ) |
1335 | + |
1336 | + DEharr_SO(4) = DEharr_SO(4) & |
1337 | + + real( DEharr_Haux(2,1)*dconjg(DEharr_Daux(2,1)-DEharr_Daux_old(2,1)) ) |
1338 | + |
1339 | + enddo |
1340 | + |
1341 | + DEharr = sum ( DEharr_SO ) |
1342 | + |
1343 | + else if ( spin%NCol ) then |
1344 | do io = 1,maxnh |
1345 | DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) & |
1346 | + H(io,2) * ( Dscf(io,2) - Dold(io,2) ) & |
1347 | + 2.0_dp * H(io,3) * ( Dscf(io,3) - Dold(io,3) ) & |
1348 | + 2.0_dp * H(io,4) * ( Dscf(io,4) - Dold(io,4) ) |
1349 | enddo |
1350 | - elseif (SPpol) then |
1351 | + elseif ( spin%Col ) then |
1352 | do io = 1,maxnh |
1353 | DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) & |
1354 | + H(io,2) * ( Dscf(io,2) - Dold(io,2) ) |
1355 | enddo |
1356 | - elseif (NoMagn) then |
1357 | + elseif ( spin%none ) then |
1358 | do io = 1,maxnh |
1359 | DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) |
1360 | enddo |
1361 | @@ -222,6 +320,11 @@ |
1362 | type(filesOut_t) :: filesOut ! blank output file names |
1363 | real(dp), pointer :: H_vkb(:), H_kin(:), H_so(:,:) |
1364 | |
1365 | + complex(dp) :: Hc, Dc |
1366 | + real(dp) :: dummy_stress(3,3), dummy_fa(1,1) |
1367 | + real(dp) :: dummy_E, g2max, dummy_H(1,1) |
1368 | + integer :: ihmat, ifa, istr |
1369 | + |
1370 | ! Compute E_KS(DM_out) |
1371 | |
1372 | g2max = g2cut |
1373 | @@ -233,7 +336,7 @@ |
1374 | |
1375 | ! Remove unwanted arguments... |
1376 | |
1377 | - call dhscf( nspin, no_s, iaorb, iphorb, no_l, & |
1378 | + call dhscf( spin%Grid, no_s, iaorb, iphorb, no_l, & |
1379 | no_u, na_u, na_s, isa, xa, indxua, & |
1380 | ntm, ifa, istr, ihmat, filesOut, & |
1381 | maxnh, numh, listhptr, listh, Dscf, Datm, & |
1382 | @@ -250,7 +353,7 @@ |
1383 | |
1384 | Ekin = 0.0_dp |
1385 | Enl = 0.0_dp |
1386 | - do ispin = 1, spinor_dim |
1387 | + do ispin = 1, spin%spinor |
1388 | do io = 1,maxnh |
1389 | Ekin = Ekin + H_kin(io) * Dscf(io,ispin) |
1390 | Enl = Enl + H_vkb(io) * Dscf(io,ispin) |
1391 | @@ -266,7 +369,33 @@ |
1392 | #endif |
1393 | |
1394 | Eso = 0._dp |
1395 | - if ( SpOrb ) then |
1396 | + |
1397 | + if ( spin%SO_offsite ) then |
1398 | + |
1399 | + do io = 1, maxnh |
1400 | + |
1401 | +!-------- Eso(u,u) |
1402 | + Dc = cmplx(Dscf(io,1),Dscf(io,5),kind=dp) |
1403 | + Hc = H0_offsiteSO(io,1) |
1404 | + Eso = Eso + real( Hc*Dc ) |
1405 | +!-------- Eso(d,d) |
1406 | + Dc = cmplx(Dscf(io,2),Dscf(io,6),kind=dp) |
1407 | + Hc = H0_offsiteSO(io,2) |
1408 | + Eso = Eso + real( Hc*Dc ) |
1409 | +!-------- Eso(u,d) |
1410 | + Dc = cmplx(Dscf(io,3),Dscf(io,4),kind=dp) |
1411 | + Hc = H0_offsiteSO(io,4) |
1412 | + Eso = Eso + real( Hc*Dc ) |
1413 | +!-------- Eso(d,u) |
1414 | + Dc = cmplx(Dscf(io,7),-Dscf(io,8),kind=dp) |
1415 | + Hc = H0_offsiteSO(io,3) |
1416 | + Eso = Eso + real( Hc*Dc ) |
1417 | + |
1418 | + enddo |
1419 | + |
1420 | + endif |
1421 | + |
1422 | + if ( spin%SO_onsite ) then |
1423 | ! Sadly some compilers (g95), does |
1424 | ! not allow bounds for pointer assignments :( |
1425 | H_so => val(H_so_2D) |
1426 | @@ -275,12 +404,15 @@ |
1427 | + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4) & |
1428 | - H_so(io,3)*Dscf(io,5) - H_so(io,4)*Dscf(io,6) |
1429 | end do |
1430 | + end if |
1431 | + |
1432 | #ifdef MPI |
1433 | + if (spin%SO) then |
1434 | ! Global reduction of Eso |
1435 | call globalize_sum( Eso, buffer1 ) |
1436 | Eso = buffer1 |
1437 | + endif |
1438 | #endif |
1439 | - end if |
1440 | |
1441 | ! E0 = Ena + Ekin + Enl + Eso - Eions |
1442 | |
1443 | |
1444 | === modified file 'Src/dfscf.f' |
1445 | --- Src/dfscf.f 2018-04-22 00:13:43 +0000 |
1446 | +++ Src/dfscf.f 2018-04-22 14:22:29 +0000 |
1447 | @@ -20,6 +20,7 @@ |
1448 | C Adds the SCF contribution to atomic forces and stress. |
1449 | C Written by P.Ordejon, J.M.Soler, and J.Gale. |
1450 | C Last modification by J.M.Soler, October 2000. |
1451 | +C Modifed for Off-Site Spin-orbit coupling by R. Cuadrado, Feb. 2018 |
1452 | C *********************** INPUT ************************************** |
1453 | C integer ifa : Are forces required? (1=yes,0=no) |
1454 | C integer istr : Is stress required? (1=yes,0=no) |
1455 | @@ -334,7 +335,7 @@ |
1456 | |
1457 | C Factor two for nondiagonal elements for non-collinear spin (and SO) |
1458 | if ( nspin == 4 ) then |
1459 | - V(1:nsp,3:4) = 2.0_dp * V(1:nsp,3:4) |
1460 | + V(1:nsp,3:4) = 2.0_dp * V(1:nsp,3:4) |
1461 | end if |
1462 | |
1463 | C Loop on first orbital of mesh point |
1464 | |
1465 | === modified file 'Src/final_H_f_stress.F' |
1466 | --- Src/final_H_f_stress.F 2017-11-23 14:17:27 +0000 |
1467 | +++ Src/final_H_f_stress.F 2018-04-22 14:22:29 +0000 |
1468 | @@ -30,7 +30,7 @@ |
1469 | & rmaxo, no_l, iza |
1470 | use metaforce, only: lMetaForce, meta |
1471 | use molecularmechanics, only : twobody |
1472 | - use m_nlefsm, only: nlefsm |
1473 | + use m_nlefsm, only: nlefsm, nlefsm_offsiteSO |
1474 | use m_overfsm, only: overfsm |
1475 | use m_kinefsm, only: kinefsm |
1476 | use m_naefs, only: naefs |
1477 | @@ -46,8 +46,8 @@ |
1478 | use m_energies |
1479 | use m_steps, only: istp |
1480 | use m_ntm |
1481 | - use m_spin, only: spin |
1482 | - use spinorbit, only: spinorb |
1483 | + use m_spin, only: spin |
1484 | + use spinorbit, only: spinorb |
1485 | use m_dipol |
1486 | use m_forces, only: fa |
1487 | use alloc, only: re_alloc, de_alloc |
1488 | @@ -98,6 +98,7 @@ |
1489 | real(dp) :: stresstmp(3,3) |
1490 | real(dp), pointer :: fatmp(:,:) |
1491 | real(dp) :: buffer1 |
1492 | + integer :: MPIerror |
1493 | #endif |
1494 | character(len=label_length+13) :: fname |
1495 | integer :: io_istep, io_ia1 |
1496 | @@ -106,6 +107,8 @@ |
1497 | type(dict) :: dic_save |
1498 | #endif |
1499 | #endif |
1500 | + |
1501 | + |
1502 | !------------------------------------------------------------------------- BEGIN |
1503 | |
1504 | ! Initialize Hamiltonian ........................................ |
1505 | @@ -158,28 +161,41 @@ |
1506 | ! .................. |
1507 | |
1508 | ! Non-local-pseudop: energy, forces, stress and matrix elements ....... |
1509 | - call nlefsm( scell, na_u, na_s, isa, xa, indxua, |
1510 | - & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, |
1511 | - & numh, listhptr, listh, numh, listhptr, listh, |
1512 | - & spin%spinor, Dscf, Enl, fal, stressl, H_tmp, |
1513 | - & matrix_elements_only=.false. ) |
1514 | - |
1515 | -#ifdef MPI |
1516 | -! Global reduction of energy terms |
1517 | - call globalize_sum(Enl,buffer1) |
1518 | - Enl = buffer1 |
1519 | -#endif |
1520 | - |
1521 | -! If in the future the spin-orbit routine is able to compute |
1522 | -! forces and stresses, then "last" will be needed. If we are not |
1523 | -! computing forces and stresses, calling it in the first iteration |
1524 | -! should be enough |
1525 | -! |
1526 | - if ( spin%SO ) then |
1527 | + |
1528 | + Eso = 0.0_dp |
1529 | + |
1530 | + if ( .not.spin%SO_offsite ) then |
1531 | + call nlefsm( scell, na_u, na_s, isa, xa, indxua, |
1532 | + & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, |
1533 | + & numh, listhptr, listh, numh, listhptr, listh, |
1534 | + & spin%spinor, Dscf, Enl, fal, stressl, H_tmp, |
1535 | + & matrix_elements_only=.false. ) |
1536 | + |
1537 | +#ifdef MPI |
1538 | +! Global reduction of energy terms |
1539 | + call globalize_sum(Enl,buffer1) |
1540 | + Enl = buffer1 |
1541 | +#endif |
1542 | + else |
1543 | + call nlefsm_offsiteSO(scell, na_u, na_s, isa, xa, indxua, |
1544 | + & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, |
1545 | + & numh, listhptr, listh, numh, listhptr, listh, |
1546 | + & spin%Grid, |
1547 | + & Enl, Eso, fal, |
1548 | + & stressl, H_tmp, |
1549 | + & matrix_elements_only=.false.) |
1550 | +#ifdef MPI |
1551 | +! Global reduction of energy terms |
1552 | + call globalize_sum(Enl,buffer1) |
1553 | + Enl = buffer1 |
1554 | + call globalize_sum(Eso,buffer1) |
1555 | + Eso = buffer1 |
1556 | +#endif |
1557 | + endif |
1558 | + |
1559 | + if ( spin%SO_onsite) then |
1560 | call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo, |
1561 | & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso) |
1562 | - else |
1563 | - Eso = 0._dp |
1564 | endif |
1565 | |
1566 | ! Non-SCF part of total energy |
1567 | |
1568 | === modified file 'Src/initatom.f' |
1569 | --- Src/initatom.f 2018-04-07 19:24:04 +0000 |
1570 | +++ Src/initatom.f 2018-04-22 14:22:29 +0000 |
1571 | @@ -50,10 +50,10 @@ |
1572 | use ldau_specs, only: ldau_proj_gen |
1573 | use ldau_specs, only: populate_species_info_ldau |
1574 | use pseudopotential, only: pseudo_read |
1575 | - |
1576 | + |
1577 | use chemical |
1578 | |
1579 | - use m_spin, only: SpOrb |
1580 | + use m_spin, only: spin |
1581 | |
1582 | use atm_types, only: species, species_info, nspecies |
1583 | |
1584 | @@ -63,6 +63,7 @@ |
1585 | integer :: is |
1586 | logical :: user_basis, user_basis_netcdf |
1587 | logical :: req_init_setup |
1588 | + logical :: lj_projs |
1589 | |
1590 | type(basis_def_t), pointer :: basp |
1591 | type(species_info), pointer :: spp |
1592 | @@ -106,12 +107,13 @@ |
1593 | call elec_corr_setup() |
1594 | else if (user_basis) then |
1595 | |
1596 | - if ( SpOrb ) then |
1597 | + if ( spin%SO_onsite ) then |
1598 | ! We still need to read the pseudopotential information |
1599 | - write(6,'(a)') ' initatom: Spin configuration = spin-orbit' |
1600 | + ! because the .ion files do not contain V_so information |
1601 | + write(6,'(a)') ' initatom: spin-orbit-onsite with user-basis' |
1602 | + write(6,'(a)') ' initatom: Still need to read the psf files.' |
1603 | do is = 1 , nsp |
1604 | basp => basis_parameters(is) |
1605 | - |
1606 | basp%label = species_label(is) |
1607 | call pseudo_read(basp%label,basp%pseudopotential) |
1608 | end do |
1609 | @@ -132,6 +134,8 @@ |
1610 | nspecies = nsp ! For atm_types module |
1611 | call setup_atom_tables(nsp) |
1612 | |
1613 | + lj_projs = (spin%SO_offsite) |
1614 | + |
1615 | allocate(species(nspecies)) |
1616 | do is = 1,nsp |
1617 | call write_basis_specs(6,is) |
1618 | @@ -151,7 +155,8 @@ |
1619 | & qyuk(0:lmaxd,1:nsemx,is), |
1620 | & qwid(0:lmaxd,1:nsemx,is), |
1621 | & split_norm(0:lmaxd,1:nsemx,is), |
1622 | - & filtercut(0:lmaxd,1:nsemx,is), basp, spp) |
1623 | + & filtercut(0:lmaxd,1:nsemx,is), basp, spp, |
1624 | + $ lj_projs) |
1625 | ! Generate the projectors for the LDA+U simulations (if requested) |
1626 | call ldau_proj_gen(is) |
1627 | enddo |
1628 | @@ -165,11 +170,12 @@ |
1629 | call elec_corr_setup() |
1630 | ns = nsp ! Set number of species for main program |
1631 | |
1632 | + call dump_basis_ascii() |
1633 | + call dump_basis_netcdf() |
1634 | + call dump_basis_xml() |
1635 | + |
1636 | endif |
1637 | |
1638 | - call dump_basis_ascii() |
1639 | - call dump_basis_netcdf() |
1640 | - call dump_basis_xml() |
1641 | |
1642 | if (.not. user_basis .and. .not. user_basis_netcdf) then |
1643 | call deallocate_spec_arrays() |
1644 | |
1645 | === modified file 'Src/m_cite.F90' |
1646 | --- Src/m_cite.F90 2016-12-29 10:36:10 +0000 |
1647 | +++ Src/m_cite.F90 2018-04-22 14:22:29 +0000 |
1648 | @@ -74,7 +74,7 @@ |
1649 | ! Increment this after having added a new |
1650 | ! citation! |
1651 | ! OTHERWISE YOU WILL EXPERIENCE A SEG-FAULT. |
1652 | - integer, parameter :: N_citations = 7 |
1653 | + integer, parameter :: N_citations = 9 |
1654 | |
1655 | private |
1656 | |
1657 | @@ -242,7 +242,29 @@ |
1658 | cit%issue = "30" |
1659 | cit%cite_key = "Lin2014" |
1660 | ID = 7 |
1661 | + |
1662 | + case ( "10.1088/0953-8984/24/8/086005" ) |
1663 | + ! Off-Site Spin-Orbit |
1664 | + cit%comment = "Off-Site Spin-Orbit Implementation" |
1665 | + cit%doi = "10.1088/0953-8984/24/8/086005" |
1666 | + cit%journal = "Journal of Physics: Condensed Matter" |
1667 | + cit%year = 2012 |
1668 | + cit%volume = "24" |
1669 | + cit%issue = "8" |
1670 | + cit%cite_key = "Cuadrado2012" |
1671 | + ID = 8 |
1672 | |
1673 | + case ( "10.1088/0953-8984/18/34/012") |
1674 | + ! On-Site Spin-Orbit |
1675 | + cit%comment = "On-Site Spin-Orbit Implementation" |
1676 | + cit%doi = "10.1088/0953-8984/18/34/012" |
1677 | + cit%journal = "Journal of Physics: Condensed Matter" |
1678 | + cit%year = 2006 |
1679 | + cit%volume = "18" |
1680 | + cit%issue = "0" |
1681 | + cit%cite_key = "FernandezSeivane2006" |
1682 | + ID = 9 |
1683 | + |
1684 | end select |
1685 | |
1686 | ! probably we should error out... |
1687 | |
1688 | === modified file 'Src/m_pulay.F90' |
1689 | --- Src/m_pulay.F90 2016-06-04 20:06:11 +0000 |
1690 | +++ Src/m_pulay.F90 2018-04-22 14:22:29 +0000 |
1691 | @@ -8,7 +8,7 @@ |
1692 | module m_pulay |
1693 | |
1694 | use precision, only: dp |
1695 | - use m_spin, only: h_spin_dim, SpOrb |
1696 | + use m_spin, only: spin |
1697 | implicit none |
1698 | |
1699 | private |
1700 | @@ -48,7 +48,7 @@ |
1701 | if (maxsav .le. 0) then |
1702 | ! No need for auxiliary arrays |
1703 | else |
1704 | - nauxpul = sum(numh(1:no_l)) * h_spin_dim * maxsav |
1705 | + nauxpul = sum(numh(1:no_l)) * spin%H * maxsav |
1706 | ! |
1707 | call re_alloc(auxpul,1,nauxpul,1,2,name="auxpul", & |
1708 | routine="pulay") |
1709 | @@ -370,8 +370,8 @@ |
1710 | ! B(i,i) = dot_product(Res(i)*Res(i)) |
1711 | b(i,i) = 0.0_dp |
1712 | ssum=0.0_dp |
1713 | -! CC RC Added for on-site SO |
1714 | - if ( .not. SpOrb ) then |
1715 | + |
1716 | + if ( .not. spin%SO ) then |
1717 | do is=1,nspin |
1718 | do ii=1,no_l |
1719 | do jj=1,numd(ii) |
1720 | @@ -380,7 +380,7 @@ |
1721 | enddo |
1722 | enddo |
1723 | enddo |
1724 | - elseif ( SpOrb ) then |
1725 | + elseif ( spin%SO ) then |
1726 | do ii=1,no_l |
1727 | do jj=1,numd(ii) |
1728 | ind = listdptr(ii) + jj |
1729 | @@ -393,7 +393,6 @@ |
1730 | enddo |
1731 | enddo |
1732 | endif |
1733 | -! CC RC |
1734 | |
1735 | b(i,i)=ssum |
1736 | ! |
1737 | @@ -414,7 +413,7 @@ |
1738 | |
1739 | b(i,j)=0.0_dp |
1740 | ssum=0.0_dp |
1741 | - if ( .not. SpOrb ) then |
1742 | + if ( .not. spin%SO ) then |
1743 | do is=1,nspin |
1744 | do ii=1,no_l |
1745 | do jj=1,numd(ii) |
1746 | @@ -423,7 +422,7 @@ |
1747 | enddo |
1748 | enddo |
1749 | enddo |
1750 | - elseif ( SpOrb ) then |
1751 | + elseif ( spin%SO ) then |
1752 | do ii=1,no_l |
1753 | do jj=1,numd(ii) |
1754 | ind = listdptr(ii) + jj |
1755 | |
1756 | === modified file 'Src/m_spin.F90' |
1757 | --- Src/m_spin.F90 2018-02-27 21:05:45 +0000 |
1758 | +++ Src/m_spin.F90 2018-04-22 14:22:29 +0000 |
1759 | @@ -37,8 +37,9 @@ |
1760 | !> Spin-orbit coupling |
1761 | logical :: SO = .false. |
1762 | |
1763 | - !> If .true. the spin-orbit is using the off-site implementation (else the on-site) |
1764 | - logical :: SO_off = .false. |
1765 | + !> Flavors of off-site implementation |
1766 | + logical :: SO_offsite = .false. |
1767 | + logical :: SO_onsite = .false. |
1768 | |
1769 | ! Perhaps one could argue that one may |
1770 | ! associate a symmetry to the spin which |
1771 | @@ -110,6 +111,10 @@ |
1772 | use fdf, only : fdf_get, leqi, fdf_deprecated |
1773 | use alloc, only: re_alloc |
1774 | |
1775 | + use m_cite, only: add_citation |
1776 | + use files, only: slabel |
1777 | + use parallel, only: IONode |
1778 | + |
1779 | character(len=32) :: opt |
1780 | |
1781 | ! Create pointer assignments... |
1782 | @@ -127,14 +132,14 @@ |
1783 | ! Time reversal symmetry |
1784 | TrSym = .true. |
1785 | |
1786 | - ! All components of the 'spin' variable |
1787 | - ! is initially correct... |
1788 | + ! Initialize all components of the 'spin' variable |
1789 | spin%none = .false. |
1790 | spin%Col = .false. |
1791 | spin%NCol = .false. |
1792 | spin%SO = .false. |
1793 | - spin%SO_off = .false. |
1794 | - |
1795 | + spin%SO_offsite = .false. |
1796 | + spin%SO_onsite = .false. |
1797 | + |
1798 | ! Read in old flags (discouraged) |
1799 | spin%Col = fdf_get('SpinPolarized',.false.) |
1800 | spin%NCol = fdf_get('NonCollinearSpin',.false.) |
1801 | @@ -149,7 +154,7 @@ |
1802 | if ( spin%SO ) then |
1803 | opt = 'spin-orbit' |
1804 | else if ( spin%NCol ) then |
1805 | - opt = 'non-colinear' |
1806 | + opt = 'non-collinear' |
1807 | else if ( spin%Col ) then |
1808 | opt = 'collinear' |
1809 | else |
1810 | @@ -173,40 +178,38 @@ |
1811 | |
1812 | spin%Col = .true. |
1813 | |
1814 | - else if ( leqi(opt, 'non-collinear') .or. leqi(opt, 'non-colinear') .or. & |
1815 | + else if ( leqi(opt, 'non-collinear') .or. leqi(opt, 'non-colinear') .or. & |
1816 | leqi(opt, 'NC') .or. leqi(opt, 'N-C') ) then |
1817 | |
1818 | spin%NCol = .true. |
1819 | |
1820 | else if ( leqi(opt, 'spin-orbit') .or. leqi(opt, 'S-O') .or. & |
1821 | - leqi(opt, 'SOC') .or. leqi(opt, 'SO') ) then |
1822 | - ! Spin-orbit is the same as using the off-site implementation |
1823 | - |
1824 | - spin%SO = .true. |
1825 | - spin%SO_off = .true. |
1826 | - |
1827 | - else if ( leqi(opt, 'spin-orbit+off') .or. leqi(opt, 'S-O+off') .or. & |
1828 | - leqi(opt, 'SOC+off') .or. leqi(opt, 'SO+off') ) then |
1829 | - |
1830 | - spin%SO = .true. |
1831 | - spin%SO_off = .true. |
1832 | - |
1833 | - else if ( leqi(opt, 'spin-orbit+on') .or. leqi(opt, 'S-O+on') .or. & |
1834 | - leqi(opt, 'SOC+on') .or. leqi(opt, 'SO+on') ) then |
1835 | - |
1836 | - spin%SO = .true. |
1837 | - spin%SO_off = .false. |
1838 | + leqi(opt, 'SOC') .or. leqi(opt, 'SO') .or. & |
1839 | + leqi(opt, 'spin-orbit+offsite') .or. leqi(opt, 'S-O+offsite') .or. & |
1840 | + leqi(opt, 'SOC+offsite') .or. leqi(opt, 'SO+offsite') ) then |
1841 | + ! Spin-orbit defaults to the off-site implementation |
1842 | + |
1843 | + spin%SO = .true. |
1844 | + spin%SO_offsite = .true. |
1845 | + |
1846 | + else if ( leqi(opt, 'spin-orbit+onsite') .or. leqi(opt, 'S-O+onsite') .or. & |
1847 | + leqi(opt, 'SOC+onsite') .or. leqi(opt, 'SO+onsite') ) then |
1848 | + |
1849 | + spin%SO = .true. |
1850 | + spin%SO_onsite = .true. |
1851 | |
1852 | else |
1853 | write(*,*) 'Unknown spin flag: ', trim(opt) |
1854 | call die('Spin: unknown flag, please assert the correct input.') |
1855 | end if |
1856 | |
1857 | - ! TODO once off-site is fully implemented |
1858 | - ! this should be removed to enable the off-site code |
1859 | - ! fully! |
1860 | - spin%SO_off = .false. |
1861 | - |
1862 | + if ( spin%SO_offsite ) then |
1863 | + call add_citation("10.1088/0953-8984/24/8/086005") |
1864 | + end if |
1865 | + if ( spin%SO_onsite ) then |
1866 | + call add_citation("10.1088/0953-8984/18/34/012") |
1867 | + end if |
1868 | + |
1869 | ! Note that, in what follows, |
1870 | ! spinor_dim = min(h_spin_dim,2) |
1871 | ! e_spin_dim = min(h_spin_dim,4) |
1872 | @@ -235,9 +238,10 @@ |
1873 | spin%Col = .false. |
1874 | spin%NCol = .false. |
1875 | spin%SO = .true. |
1876 | + ! off/on MUST already be set! |
1877 | |
1878 | ! should be moved... |
1879 | - TRSym = .false. |
1880 | + TRSym = .false. |
1881 | |
1882 | else if ( spin%NCol ) then |
1883 | ! Non-collinear case |
1884 | @@ -250,13 +254,15 @@ |
1885 | spin%spinor = 2 |
1886 | |
1887 | ! Flags |
1888 | - spin%none = .false. |
1889 | - spin%Col = .false. |
1890 | - spin%NCol = .true. |
1891 | - spin%SO = .false. |
1892 | + spin%none = .false. |
1893 | + spin%Col = .false. |
1894 | + spin%NCol = .true. |
1895 | + spin%SO = .false. |
1896 | + spin%SO_onsite = .false. |
1897 | + spin%SO_offsite = .false. |
1898 | |
1899 | ! should be moved... |
1900 | - TRSym = .false. |
1901 | + TRSym = .false. |
1902 | |
1903 | else if ( spin%Col ) then |
1904 | ! Collinear case |
1905 | @@ -269,13 +275,15 @@ |
1906 | spin%spinor = 2 |
1907 | |
1908 | ! Flags |
1909 | - spin%none = .false. |
1910 | - spin%Col = .true. |
1911 | - spin%NCol = .false. |
1912 | - spin%SO = .false. |
1913 | + spin%none = .false. |
1914 | + spin%Col = .true. |
1915 | + spin%NCol = .false. |
1916 | + spin%SO = .false. |
1917 | + spin%SO_onsite = .false. |
1918 | + spin%SO_offsite = .false. |
1919 | |
1920 | ! should be moved... |
1921 | - TRSym = .true. |
1922 | + TRSym = .true. |
1923 | |
1924 | else if ( spin%none ) then |
1925 | ! No spin configuration... |
1926 | @@ -288,13 +296,15 @@ |
1927 | spin%spinor = 1 |
1928 | |
1929 | ! Flags |
1930 | - spin%none = .true. |
1931 | - spin%Col = .false. |
1932 | - spin%NCol = .false. |
1933 | - spin%SO = .false. |
1934 | + spin%none = .true. |
1935 | + spin%Col = .false. |
1936 | + spin%NCol = .false. |
1937 | + spin%SO = .false. |
1938 | + spin%SO_onsite = .false. |
1939 | + spin%SO_offsite = .false. |
1940 | |
1941 | ! should be moved... |
1942 | - TRSym = .true. |
1943 | + TRSym = .true. |
1944 | |
1945 | end if |
1946 | |
1947 | @@ -325,16 +335,17 @@ |
1948 | ! Print out spin-configuration options |
1949 | subroutine print_spin_options( ) |
1950 | use parallel, only: IONode |
1951 | + use siesta_options, only: so_strength |
1952 | |
1953 | character(len=32) :: opt |
1954 | |
1955 | if ( .not. IONode ) return |
1956 | |
1957 | if ( spin%SO ) then |
1958 | - if ( spin%SO_off ) then |
1959 | - opt = 'spin-orbit+off' |
1960 | + if ( spin%SO_offsite ) then |
1961 | + opt = 'spin-orbit+offsite' |
1962 | else |
1963 | - opt = 'spin-orbit+on' |
1964 | + opt = 'spin-orbit+onsite' |
1965 | end if |
1966 | else if ( spin%NCol ) then |
1967 | opt = 'non-collinear' |
1968 | @@ -356,6 +367,10 @@ |
1969 | write(*,'(a)') repeat('#',60) |
1970 | write(*,'(a,t16,a,t60,a)') '#','Spin-orbit coupling is in beta','#' |
1971 | write(*,'(a,t13,a,t60,a)') '#','Several options may not be compatible','#' |
1972 | + if (so_strength /= 1.0_dp) then |
1973 | + write(*,'(a,t13,a,1x,f10.6,t60,a)') '#','** Warning: SO strength:',& |
1974 | + so_strength, '#' |
1975 | + endif |
1976 | write(*,'(a)') repeat('#',60) |
1977 | end if |
1978 | |
1979 | |
1980 | === modified file 'Src/mixer.F' |
1981 | --- Src/mixer.F 2018-04-17 13:06:00 +0000 |
1982 | +++ Src/mixer.F 2018-04-22 14:22:29 +0000 |
1983 | @@ -30,7 +30,7 @@ |
1984 | use m_mixing_scf, only: scf_mix |
1985 | use m_mixing, only: mixing |
1986 | |
1987 | - use m_spin, only: h_spin_dim, SpOrb |
1988 | + use m_spin, only: spin |
1989 | use parallel, only: IONode |
1990 | |
1991 | implicit none |
1992 | @@ -60,7 +60,7 @@ |
1993 | |
1994 | |
1995 | ! Create residual function to minimize |
1996 | - allocate(F(maxnh,h_spin_dim)) |
1997 | + allocate(F(maxnh,spin%H)) |
1998 | |
1999 | !$OMP parallel default(shared), private(dtmp,i) |
2000 | |
2001 | @@ -103,15 +103,15 @@ |
2002 | ! Upon exit Xout contains the mixed quantity |
2003 | select case ( mix_spin ) |
2004 | case ( MIX_SPIN_ALL ) |
2005 | - call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout) |
2006 | + call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout) |
2007 | case ( MIX_SPIN_SPINOR ) |
2008 | - call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout, |
2009 | + call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout, |
2010 | & nsub=2) |
2011 | case ( MIX_SPIN_SUM ) |
2012 | - call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout, |
2013 | + call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout, |
2014 | & nsub=1) |
2015 | case ( MIX_SPIN_SUM_DIFF ) |
2016 | - call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout, |
2017 | + call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout, |
2018 | & nsub=2) |
2019 | end select |
2020 | |
2021 | @@ -188,15 +188,15 @@ |
2022 | |
2023 | if (muldeb .and. (.not. MixH) ) then |
2024 | if (IONode) write (6,"(/a)") 'Using DM after mixing:' |
2025 | - if ( SpOrb .and. orbmoms) then |
2026 | + if ( spin%SO .and. orbmoms) then |
2027 | call moments( 1, na_u, no_u, maxnh, numh, listhptr, |
2028 | . listh, S, Dscf, isa, lasto, iaorb, iphorb, |
2029 | . indxuo ) |
2030 | endif |
2031 | ! Call this unconditionally |
2032 | call mulliken( mullipop, na_u, no_u, maxnh, |
2033 | - & numh, listhptr, listh, S, Dscf, isa, |
2034 | - & lasto, iaorb, iphorb ) |
2035 | + & numh, listhptr, listh, S, Dscf, isa, |
2036 | + & lasto, iaorb, iphorb ) |
2037 | endif |
2038 | |
2039 | call timer( 'MIXER', 2 ) |
2040 | |
2041 | === modified file 'Src/moments.F' |
2042 | --- Src/moments.F 2018-04-17 13:06:00 +0000 |
2043 | +++ Src/moments.F 2018-04-22 14:22:29 +0000 |
2044 | @@ -296,4 +296,3 @@ |
2045 | deallocate(l_orb) |
2046 | |
2047 | end subroutine moments |
2048 | - |
2049 | |
2050 | === modified file 'Src/nlefsm.f' |
2051 | --- Src/nlefsm.f 2016-11-04 14:10:50 +0000 |
2052 | +++ Src/nlefsm.f 2018-04-22 14:22:29 +0000 |
2053 | @@ -7,9 +7,12 @@ |
2054 | ! |
2055 | module m_nlefsm |
2056 | |
2057 | + use precision, only : dp |
2058 | + use sparse_matrices, only: H0_offsiteSO |
2059 | + |
2060 | implicit none |
2061 | |
2062 | - public :: nlefsm |
2063 | + public :: nlefsm, nlefsm_offsiteSO, calc_Vj_offsiteSO |
2064 | |
2065 | private |
2066 | |
2067 | @@ -301,8 +304,6 @@ |
2068 | kg = kbproj_gindex(ks,koa) |
2069 | call new_MATEL( 'S', kg, ig, xki(1:3,ina), |
2070 | & Ski(ikb,nno), grSki(1:3,ikb,nno) ) |
2071 | - ! Maybe: Ski = epskb_sqrt * Ski |
2072 | - ! grSki = epskb_sqrt * grSki |
2073 | enddo |
2074 | |
2075 | enddo ! loop over orbitals |
2076 | @@ -441,4 +442,620 @@ |
2077 | |
2078 | end subroutine nlefsm |
2079 | |
2080 | +C nlefsm_offsiteSO calculates the KB elements to the total Hamiltonian |
2081 | +C (including the SO contribution) |
2082 | +C when Off-Site Spin Orbit is included in the calculation |
2083 | + subroutine nlefsm_offsiteSO( scell, nua, na, isa, xa, indxua, |
2084 | + . maxnh, maxnd, lasto, lastkb, iphorb, |
2085 | + . iphKB, numd, listdptr, listd, numh, |
2086 | + . listhptr, listh, nspin, Enl, Enl_offsiteSO, |
2087 | + . fa, stress, H0 , matrix_elements_only) |
2088 | + |
2089 | + |
2090 | +C ********************************************************************* |
2091 | +C Calculates non-local (NL) pseudopotential contribution to total |
2092 | +C energy, atomic forces, stress and hamiltonian matrix elements. |
2093 | +C Energies in Ry. Lengths in Bohr. |
2094 | +C Writen by J.Soler and P.Ordejon, June 1997. |
2095 | +C Modified by R. Cuadrado and J. I. Cerda for the |
2096 | +C off-site Spin-Orbit, January 2017. |
2097 | +C **************************** INPUT ********************************** |
2098 | +C real*8 scell(3,3) : Supercell vectors SCELL(IXYZ,IVECT) |
2099 | +C integer nua : Number of atoms in unit cell |
2100 | +C integer na : Number of atoms in supercell |
2101 | +C integer isa(na) : Species index of each atom |
2102 | +C real*8 xa(3,na) : Atomic positions in cartesian coordinates |
2103 | +C integer indxua(na) : Index of equivalent atom in unit cell |
2104 | +C integer maxnh : First dimension of H and listh |
2105 | +C integer maxnd : Maximum number of elements of the |
2106 | +C density matrix |
2107 | +C integer lasto(0:na) : Position of last orbital of each atom |
2108 | +C integer lastkb(0:na) : Position of last KB projector of each atom |
2109 | +C integer iphorb(no) : Orbital index of each orbital in its atom, |
2110 | +C where no=lasto(na) |
2111 | +C integer iphKB(nokb) : Index of each KB projector in its atom, |
2112 | +C where nokb=lastkb(na) |
2113 | +C integer numd(nuo) : Number of nonzero elements of each row of the |
2114 | +C density matrix |
2115 | +C integer listdptr(nuo) : Pointer to the start of each row (-1) of the |
2116 | +C density matrix |
2117 | +C integer listd(maxnd) : Nonzero hamiltonian-matrix element column |
2118 | +C indexes for each matrix row |
2119 | +C integer numh(nuo) : Number of nonzero elements of each row of the |
2120 | +C hamiltonian matrix |
2121 | +C integer listhptr(nuo) : Pointer to the start of each row (-1) of the |
2122 | +C hamiltonian matrix |
2123 | +C integer listh(maxnh) : Nonzero hamiltonian-matrix element column |
2124 | +C indexes for each matrix row |
2125 | +C integer nspin : Number of spin components of Dscf and H |
2126 | +C If computing only matrix elements, it |
2127 | +C can be set to 1. |
2128 | +C logical matrix_elements_only: |
2129 | +C integer Dscf(maxnd,nspin): Density matrix. Not touched if computing |
2130 | +C only matrix elements. |
2131 | +C ******************* INPUT and OUTPUT ********************************* |
2132 | +C real*8 fa(3,na) : NL forces (added to input fa) |
2133 | +C real*8 stress(3,3) : NL stress (added to input stress) |
2134 | +C real*8 H(maxnh,nspin) : NL Hamiltonian (added to input H) |
2135 | +C **************************** OUTPUT ********************************* |
2136 | +C real*8 Enl : NL energy |
2137 | +C ********************************************************************* |
2138 | +C |
2139 | +C Modules |
2140 | +C |
2141 | +C use precision, only : dp |
2142 | + use parallel, only : Node, Nodes |
2143 | + use parallelsubs, only : GetNodeOrbs, LocalToGlobalOrb |
2144 | + use parallelsubs, only : GlobalToLocalOrb |
2145 | + use atmfuncs, only : rcut, orb_gindex, kbproj_gindex |
2146 | + use atmfuncs, only : epskb |
2147 | + use neighbour, only : iana=>jan, r2ki=>r2ij, xki=>xij |
2148 | + use neighbour, only : mneighb, reset_neighbour_arrays |
2149 | + use alloc, only : re_alloc, de_alloc |
2150 | + use m_new_matel, only : new_matel |
2151 | + use atm_types, only: species_info, species |
2152 | + use sparse_matrices, only: Dscf, xijo |
2153 | + use atomlist, only: indxuo |
2154 | + |
2155 | + use m_spin, only: spin |
2156 | + |
2157 | + integer, intent(in) :: |
2158 | + . maxnh, na, maxnd, nspin, nua |
2159 | + |
2160 | + integer, intent(in) :: |
2161 | + . indxua(na), iphKB(*), iphorb(*), isa(na), |
2162 | + . lasto(0:na), lastkb(0:na), listd(maxnd), listh(maxnh), |
2163 | + . numd(*), numh(*), listdptr(*), listhptr(*) |
2164 | + |
2165 | + real(dp), intent(in) :: scell(3,3), ! Dscf(maxnd,nspin), |
2166 | + . xa(3,na) |
2167 | + real(dp), intent(inout) :: fa(3,nua), stress(3,3) |
2168 | + real(dp), intent(inout) :: H0(maxnh) |
2169 | + |
2170 | + real(dp), intent(out) :: Enl, Enl_offsiteSO |
2171 | + logical, intent(in) :: matrix_elements_only |
2172 | + |
2173 | + real(dp) :: volcel |
2174 | + external :: timer, volcel |
2175 | + |
2176 | +C Internal variables ................................................ |
2177 | +C maxno = maximum number of basis orbitals overlapping a KB projector |
2178 | + |
2179 | + integer, save :: maxno = 2000 |
2180 | + |
2181 | + integer |
2182 | + . ia, ikb, ina, ind, ino, indt, |
2183 | + . io, iio, ioa, is, ispin, ix, ig, kg, |
2184 | + . j, jno, jo, jx, ka, ko, koa, ks, kua, |
2185 | + . nkb, nna, nno, no, nuo, nuotot, maxkba |
2186 | + |
2187 | + integer :: l, koa1, koa2, i |
2188 | + |
2189 | + integer, dimension(:), pointer :: iano, iono |
2190 | + |
2191 | + real(dp) |
2192 | + . Cijk, fik, rki, rmax, rmaxkb, rmaxo, |
2193 | + . volume, CVj, epsk(2), Vit |
2194 | + |
2195 | + real(dp) :: r1(3), r2(3) |
2196 | + |
2197 | + real(dp), dimension(:), pointer :: Di, Vi ! This is Vion |
2198 | + real(dp), dimension(:,:), pointer :: Ski, xno |
2199 | + real(dp), dimension(:,:,:), pointer :: grSki |
2200 | + |
2201 | + complex(dp) :: V_sot(2,2), F_so(3,2,2) |
2202 | + complex(dp), pointer :: V_so(:,:,:), Ds(:,:,:) |
2203 | + |
2204 | + |
2205 | + logical :: within |
2206 | + logical, dimension(:), pointer :: listed, listedall |
2207 | + |
2208 | + complex(dp) :: E_offsiteSO(4) |
2209 | + |
2210 | + type(species_info), pointer :: spp |
2211 | + |
2212 | + integer :: nd, ndn |
2213 | + |
2214 | +C ------------------------------------------------------------ |
2215 | + |
2216 | +C Start time counte |
2217 | + call timer( 'nlefsm', 1 ) |
2218 | + |
2219 | +C Find unit cell volume |
2220 | + volume = volcel( scell ) * nua / na |
2221 | + |
2222 | +C Find maximum range |
2223 | + rmaxo = 0.0d0 |
2224 | + rmaxkb = 0.0d0 |
2225 | + do ia = 1,na |
2226 | + is = isa(ia) |
2227 | + do ikb = lastkb(ia-1)+1,lastkb(ia) |
2228 | + ioa = iphKB(ikb) |
2229 | + rmaxkb = max( rmaxkb, rcut(is,ioa) ) |
2230 | + enddo |
2231 | + do io = lasto(ia-1)+1,lasto(ia) |
2232 | + ioa = iphorb(io) |
2233 | + rmaxo = max( rmaxo, rcut(is,ioa) ) |
2234 | + enddo |
2235 | + enddo |
2236 | + rmax = rmaxo + rmaxkb |
2237 | + |
2238 | +C Initialize arrays Di and Vi only once |
2239 | + no = lasto(na) |
2240 | + nuotot = lasto(nua) |
2241 | + |
2242 | + call GetNodeOrbs(nuotot,Node,Nodes,nuo) |
2243 | + |
2244 | +C Allocate local memory |
2245 | + |
2246 | + nullify( Vi ) ! This is Vion |
2247 | + call re_alloc( Vi, 1, no, 'Vi', 'nlefsm_offsiteSO' ) |
2248 | + Vi(1:no) = 0.0_dp |
2249 | + |
2250 | + nullify( listed ) |
2251 | + call re_alloc( listed, 1, no, 'listed', 'nlefsm_offsiteSO' ) |
2252 | + listed(1:no) = .false. |
2253 | + nullify( listedall ) |
2254 | + call re_alloc( listedall, 1, no, 'listedall', 'nlefsm_offsiteSO' ) |
2255 | + listedall(1:no) = .false. |
2256 | + |
2257 | + allocate( V_so(2,2,no) ) |
2258 | + |
2259 | + if (.not. matrix_elements_only) then |
2260 | + nullify( Di ) |
2261 | + call re_alloc( Di, 1, no, 'Di', 'nlefsm_offsiteSO' ) |
2262 | + Di(1:no) = 0.0_dp |
2263 | + allocate( Ds(2,2,no) ) |
2264 | + endif |
2265 | + |
2266 | +C Make list of all orbitals needed for this node |
2267 | + |
2268 | + do io = 1,nuo |
2269 | + call LocalToGlobalOrb(io,Node,Nodes,iio) |
2270 | + listedall(iio) = .true. |
2271 | + do j = 1,numh(io) |
2272 | + jo = listh(listhptr(io)+j) |
2273 | + listedall(jo) = .true. |
2274 | + enddo |
2275 | + enddo |
2276 | + |
2277 | +C Find maximum number of KB projectors of one atom = maxkba |
2278 | + maxkba = 0 |
2279 | + do ka = 1,na |
2280 | + nkb = lastkb(ka) - lastkb(ka-1) |
2281 | + maxkba = max(maxkba,nkb) |
2282 | + enddo |
2283 | + |
2284 | +C Allocate local arrays that depend on saved parameters |
2285 | + nullify( iano ) |
2286 | + call re_alloc( iano, 1, maxno, 'iano', 'nlefsm_offsiteSO' ) |
2287 | + nullify( iono ) |
2288 | + call re_alloc( iono, 1, maxno, 'iono', 'nlefsm_offsiteSO' ) |
2289 | + nullify( xno ) |
2290 | + call re_alloc( xno, 1, 3, 1, maxno, 'xno', 'nlefsm_offsiteSO' ) |
2291 | + nullify( Ski ) |
2292 | + call re_alloc( Ski, 1, maxkba, 1, maxno, 'Ski','nlefsm_offsiteSO') |
2293 | + nullify( grSki ) |
2294 | + call re_alloc( grSki, 1, 3, 1, maxkba, 1, maxno, 'grSki', |
2295 | + & 'nlefsm_offsiteSO' ) |
2296 | + |
2297 | +C Initialize neighb subroutine |
2298 | + call mneighb( scell, rmax, na, xa, 0, 0, nna ) |
2299 | + |
2300 | + nd= 0; ndn= 0 |
2301 | + Enl = 0.0d0; E_offsiteSO(1:4)=dcmplx(0.0d0,0.0d0) |
2302 | + Enl_offsiteSO = 0.0d0 |
2303 | +C Loop on atoms with KB projectors |
2304 | + do ka = 1,na ! Supercell atoms |
2305 | + kua = indxua(ka) ! Equivalent atom in the UC |
2306 | + ks = isa(ka) ! Specie index of atom ka |
2307 | + nkb = lastkb(ka) - lastkb(ka-1) ! number of KB projs of atom ka |
2308 | + |
2309 | +C Find neighbour atoms |
2310 | + call mneighb( scell, rmax, na, xa, ka, 0, nna ) |
2311 | + |
2312 | +C Find neighbour orbitals |
2313 | + Ski(:,:) = 0.0_dp |
2314 | + nno = 0; ; iano(:)=0; iono(:)=0 |
2315 | + do ina = 1,nna ! Neighbour atoms |
2316 | + ia = iana(ina) ! Atom index of ina (the neighbour to ka) |
2317 | + is = isa(ia) ! Specie index of atom ia |
2318 | + rki = sqrt(r2ki(ina)) ! Square distance |
2319 | + |
2320 | + do io = lasto(ia-1)+1,lasto(ia) ! Orbitals of atom ia |
2321 | + |
2322 | +C Only calculate if needed locally |
2323 | + |
2324 | + if (listedall(io)) then |
2325 | + ioa = iphorb(io) ! Orbital index of orbital io in |
2326 | +C neighbour atom ina |
2327 | + |
2328 | +C Find if orbital is within range |
2329 | + within = .false. |
2330 | + do ko = lastkb(ka-1)+1,lastkb(ka) |
2331 | + koa = iphKB(ko) |
2332 | + if ( rki .lt. rcut(is,ioa)+rcut(ks,koa) ) |
2333 | + & within = .true. |
2334 | + enddo |
2335 | + |
2336 | +C Find overlap between neighbour orbitals and KB projectors |
2337 | + if (within) then |
2338 | +C Check maxno - if too small then increase array sizes |
2339 | + if (nno.eq.maxno) then |
2340 | + maxno = maxno + 100 |
2341 | + call re_alloc( iano, 1, maxno, 'iano', 'nlefsm_offsiteSO', |
2342 | + & .true. ) |
2343 | + call re_alloc( iono, 1, maxno, 'iono', 'nlefsm_offsiteSO', |
2344 | + & .true. ) |
2345 | + call re_alloc( xno, 1, 3, 1, maxno,'xno','nlefsm_offsiteSO', |
2346 | + & .true. ) |
2347 | + call re_alloc( Ski, 1, maxkba, 1, maxno, 'Ski', |
2348 | + & 'nlefsm_offsiteSO', .true. ) |
2349 | + call re_alloc( grSki, 1, 3, 1, maxkba, 1, maxno, |
2350 | + & 'grSki', 'nlefsm_offsiteSO', .true. ) |
2351 | + endif |
2352 | + nno = nno + 1 ! Number of neighbour orbitals |
2353 | + iono(nno) = io ! io orbital of atom ina (neighbour to ka) |
2354 | + iano(nno) = ia ! atom index of the neighbour ina |
2355 | + xno(1:3,nno) = xki(1:3,ina) |
2356 | + ikb = 0 |
2357 | + do ko = lastkb(ka-1)+1,lastkb(ka) !Generic positions of kb's |
2358 | + ikb = ikb + 1 |
2359 | + ioa = iphorb(io) |
2360 | + koa = iphKB(ko) ! koa = -ikb |
2361 | + |
2362 | + if ( koa.ne.-ikb ) then |
2363 | + write(6,*) 'koa ERROR: koa,ikb=',koa,ikb |
2364 | + stop |
2365 | + endif |
2366 | + kg = kbproj_gindex(ks,koa) |
2367 | + ig = orb_gindex(is,ioa) |
2368 | + call new_MATEL( 'S', kg, ig, xki(1:3,ina), |
2369 | + & Ski(ikb,nno), grSki(1:3,ikb,nno) ) |
2370 | + enddo |
2371 | + endif ! Within |
2372 | + |
2373 | + endif |
2374 | + enddo ! neighbour AO |
2375 | + enddo ! neighbour atoms |
2376 | + |
2377 | +C----- Loop on neighbour orbitals |
2378 | + do ino = 1,nno |
2379 | + io = iono(ino) |
2380 | + ia = iano(ino) |
2381 | + |
2382 | + call GlobalToLocalOrb(io,Node,Nodes,iio) |
2383 | + |
2384 | + if (iio.gt.0) then |
2385 | +C Valid orbital |
2386 | + if (ia .le. nua) then |
2387 | + if (.not. matrix_elements_only) then |
2388 | + !Scatter density matrix row of orbital io |
2389 | + Ds(1:2,1:2,1:no) = dcmplx(0.0d0,0.0d0) |
2390 | + do j = 1,numh(iio) |
2391 | + ind = listhptr(iio)+j ! jptr |
2392 | + jo = listh(ind) ! j |
2393 | + Di(jo) = 0.0_dp |
2394 | + do ispin = 1,min(2,nspin) |
2395 | + Di(jo) = Di(jo) + Dscf(ind,ispin) |
2396 | + enddo |
2397 | + Ds(1,1,jo) = dcmplx(Dscf(ind,1), Dscf(ind,5)) ! D(ju,iu) |
2398 | + Ds(2,2,jo) = dcmplx(Dscf(ind,2), Dscf(ind,6)) ! D(jd,id) |
2399 | + Ds(1,2,jo) = dcmplx(Dscf(ind,3), Dscf(ind,4)) ! D(ju,id) |
2400 | + Ds(2,1,jo) = dcmplx(Dscf(ind,7),-Dscf(ind,8)) ! D(jd,iu) |
2401 | + enddo |
2402 | + endif |
2403 | + |
2404 | +C-------- Scatter filter of desired matrix elements |
2405 | + do j = 1,numh(iio) |
2406 | + jo = listh(listhptr(iio)+j) |
2407 | + listed(jo) = .true. |
2408 | + enddo |
2409 | + |
2410 | +C Loading V_ion/V_so |
2411 | + Vi(1:no) = 0.0_dp |
2412 | + V_so(1:2,1:2,1:no) = dcmplx(0.0d0,0.0d0) |
2413 | + |
2414 | +C-------- Find matrix elements with other neighbour orbitals |
2415 | + do jno = 1,nno |
2416 | + jo = iono(jno) |
2417 | + |
2418 | + if (listed(jo)) then |
2419 | + |
2420 | +C---------- Loop on KB projectors |
2421 | + ko = lastkb(ka-1) |
2422 | + KB_loop: do |
2423 | + koa = -iphKB(ko+1) |
2424 | + spp => species(ks) |
2425 | + l = spp%pj_l(koa) |
2426 | + |
2427 | +c----------- Compute Vion |
2428 | + if ( l.eq.0 ) then |
2429 | + epsk(1) = epskb(ks,koa) |
2430 | + Vit = epsk(1) * Ski(koa,ino) * Ski(koa,jno) |
2431 | + Vi(jo) = Vi(jo) + Vit |
2432 | + if (.not. matrix_elements_only) then |
2433 | + Enl = Enl + Di(jo) * Vit |
2434 | + CVj = epsk(1) * Ski(koa,jno) |
2435 | + Cijk = 2.0_dp * Di(jo) * CVj |
2436 | + do ix = 1,3 |
2437 | + fik = Cijk * grSki(ix,koa,ino) |
2438 | + fa(ix,ia) = fa(ix,ia) - fik |
2439 | + fa(ix,kua) = fa(ix,kua) + fik |
2440 | + do jx = 1,3 |
2441 | + stress(jx,ix) = stress(jx,ix) + |
2442 | + & xno(jx,ino) * fik / volume |
2443 | + enddo |
2444 | + enddo |
2445 | + endif |
2446 | + ko = ko + 1 |
2447 | + |
2448 | +c----------- Compute Vion from j+/-1/2 and V_so |
2449 | + else |
2450 | + koa1 = -iphKB(ko+1) |
2451 | + koa2 = -iphKB(ko+2*(2*l+1)) |
2452 | + epsk(1) = epskb(ks,koa1) |
2453 | + epsk(2) = epskb(ks,koa2) |
2454 | + |
2455 | + call calc_Vj_offsiteSO( l, epsk, Ski(koa1:koa2,ino), |
2456 | + & Ski(koa1:koa2,jno), grSki(:,koa1:koa2,ino), |
2457 | + & grSki(:,koa1:koa2,jno), Vit, V_sot, F_so ) |
2458 | + Vi(jo) = Vi(jo) + Vit |
2459 | + V_so(1:2,1:2,jo)= V_so(1:2,1:2,jo) + V_sot(1:2,1:2) |
2460 | + |
2461 | +c------------ Forces & SO contribution to E_NL |
2462 | + if (.not. matrix_elements_only) then |
2463 | + Enl = Enl + Di(jo) * Vit |
2464 | + |
2465 | + E_offsiteSO(1) = E_offsiteSO(1) + V_sot(1,1)*Ds(1,1,jo) ! V(iu,ju)*D(ju,iu) |
2466 | + E_offsiteSO(2) = E_offsiteSO(2) + V_sot(2,2)*Ds(2,2,jo) ! V(id,jd)*D(jd,id) |
2467 | + E_offsiteSO(3) = E_offsiteSO(3) + V_sot(1,2)*Ds(2,1,jo) ! V(iu,jd)*D(jd,iu) |
2468 | + E_offsiteSO(4) = E_offsiteSO(4) + V_sot(2,1)*Ds(1,2,jo) ! V(id,ju)*D(ju,id) |
2469 | + |
2470 | + do ix = 1,3 |
2471 | + fik = 2.0_dp*dreal(Ds(1,1,jo)*F_so(ix,1,1) + |
2472 | + & Ds(2,2,jo)*F_so(ix,2,2) + |
2473 | + & Ds(2,1,jo)*F_so(ix,1,2) + |
2474 | + & Ds(1,2,jo)*F_so(ix,2,1) ) |
2475 | + fa(ix,ia) = fa(ix,ia) - fik |
2476 | + fa(ix,kua) = fa(ix,kua) + fik |
2477 | + do jx = 1,3 |
2478 | + stress(jx,ix) = stress(jx,ix) + |
2479 | + & xno(jx,ino) * fik / volume |
2480 | + enddo |
2481 | + enddo |
2482 | + endif |
2483 | + ko = ko+2*(2*l+1) |
2484 | + endif |
2485 | + if ( ko.ge.lastkb(ka) ) exit KB_loop |
2486 | + enddo KB_loop |
2487 | + |
2488 | + endif ! listed |
2489 | + enddo ! jno orbitals |
2490 | + |
2491 | +C-------- Pick up contributions to H and restore Di and Vi |
2492 | + do j = 1,numh(iio) |
2493 | + ind = listhptr(iio)+j |
2494 | + jo = listh(ind) |
2495 | + H0(ind) = H0(ind) + Vi(jo) |
2496 | + H0_offsiteSO(ind,1) = H0_offsiteSO(ind,1) + V_so(1,1,jo) |
2497 | + H0_offsiteSO(ind,2) = H0_offsiteSO(ind,2) + V_so(2,2,jo) |
2498 | + H0_offsiteSO(ind,3) = H0_offsiteSO(ind,3) + V_so(1,2,jo) |
2499 | + H0_offsiteSO(ind,4) = H0_offsiteSO(ind,4) + V_so(2,1,jo) |
2500 | + |
2501 | + |
2502 | +C Careful with this Vi() |
2503 | + Vi(jo) = 0.0d0 |
2504 | + listed(jo) = .false. |
2505 | + enddo |
2506 | + endif ! Atom in UC? |
2507 | + |
2508 | + endif ! iio .gt. 0 |
2509 | + enddo ! ino AOs |
2510 | + enddo ! atoms with KB projectors loop |
2511 | + |
2512 | + if (.not. matrix_elements_only) then |
2513 | + Enl_offsiteSO = sum( dreal(E_offsiteSO(1:4)) ) |
2514 | + endif |
2515 | + |
2516 | +C Deallocate local memory |
2517 | + |
2518 | + call reset_neighbour_arrays( ) |
2519 | + call de_alloc( grSki, 'grSki', 'nlefsm_offsiteSO' ) |
2520 | + call de_alloc( Ski, 'Ski', 'nlefsm_offsiteSO' ) |
2521 | + call de_alloc( xno, 'xno', 'nlefsm_offsiteSO' ) |
2522 | + call de_alloc( iono, 'iono', 'nlefsm_offsiteSO' ) |
2523 | + call de_alloc( iano, 'iano', 'nlefsm_offsiteSO' ) |
2524 | + |
2525 | + call de_alloc( listedall, 'listedall', 'nlefsm_offsiteSO' ) |
2526 | + call de_alloc( listed, 'listed', 'nlefsm_offsiteSO' ) |
2527 | + call de_alloc( Vi, 'Vi', 'nlefsm_offsiteSO' ) |
2528 | + deallocate( V_so ) |
2529 | + |
2530 | + if (.not. matrix_elements_only) then |
2531 | + call de_alloc( Di, 'Di', 'nlefsm_offsiteSO' ) |
2532 | + deallocate( Ds ) |
2533 | + endif |
2534 | + |
2535 | + call timer( 'nlefsm', 2 ) |
2536 | + |
2537 | + end subroutine nlefsm_offsiteSO |
2538 | + |
2539 | +c----------------------------------------------------------------------- |
2540 | +c |
2541 | +!> Evaluates: |
2542 | +!! <i|V_NL|j>, where V_NL= Sum_{j,mj} |V,j,mj><V,j,mj| |
2543 | +c |
2544 | +c----------------------------------------------------------------------- |
2545 | + subroutine calc_Vj_offsiteSO( l, epskb, Ski, Skj, grSki, grSkj, |
2546 | + & V_ion, V_so, F_so ) |
2547 | + |
2548 | + use siesta_options, only: so_strength ! overall factor |
2549 | + |
2550 | + implicit none |
2551 | + |
2552 | + integer , intent(in) :: l |
2553 | + real(dp) , intent(in) :: epskb(2) |
2554 | + real(dp) , intent(in) :: Ski(-l:l,2), Skj(-l:l,2) |
2555 | + real(dp) , intent(in) :: grSki(3,-l:l,2), grSkj(3,-l:l,2) |
2556 | + real(dp) , intent(out) :: V_ion |
2557 | + complex(dp) , intent(out) :: F_so(3,2,2) |
2558 | + complex(dp) , intent(out) :: V_so(2,2) |
2559 | + |
2560 | + |
2561 | + integer :: J, ij, imj, m, is |
2562 | + real(dp) :: aj, amj, al, a2l1, fac, facm, |
2563 | + & epskpm, V_iont, cp, cm, facpm |
2564 | + |
2565 | + real(dp) :: cg(2*(2*l+1),2) |
2566 | + complex(dp):: u(-l:l,-l:l) |
2567 | + complex(dp):: SVi(2), SVj(2), grSVi(3,2) |
2568 | + |
2569 | + external :: die |
2570 | +c----------------------------------------------------------------------- |
2571 | + |
2572 | +c---- set constants and factors |
2573 | + al = dble(l) |
2574 | + a2l1 = dble( 2*l+1 ) |
2575 | + |
2576 | +c---- load Clebsch-Gordan coefficients; cg(J,+-) |
2577 | + J = 0 |
2578 | + cg(:,:) = 0.0_dp |
2579 | + do ij = 1, 2 |
2580 | + aj = al + (2*ij-3)*0.5d0 ! j(ij=1)=l-1/2; j(ij=2)=l+1/2 |
2581 | + facpm= (-1.0d0)**(aj-al-0.5d0) ! +/- sign |
2582 | + do imj = 1, nint(2*aj)+1 ! Degeneracy for j |
2583 | + amj = -aj + dfloat(imj-1) ! mj value |
2584 | + J = J+1 ! (j,mj) index |
2585 | + |
2586 | + cp = sqrt( (al+0.5d0+amj)/a2l1 ) |
2587 | + cm = sqrt( (al+0.5d0-amj)/a2l1 ) |
2588 | + if ( ij.eq. 1 ) then |
2589 | + cg(J,1) = cm*facpm ! <j-|up> |
2590 | + cg(J,2) = cp ! <j-|down> |
2591 | + else |
2592 | + cg(J,1) = cp*facpm ! <j+|up> |
2593 | + cg(J,2) = cm ! <j+|down> |
2594 | + endif |
2595 | + enddo |
2596 | + enddo |
2597 | + |
2598 | +c---- Ski(M)= <l,M|i> ; Si(m)= <l,m|i> = u(m,-M)*Ski(-M) + u(m,M)*Ski(M) |
2599 | + fac = 1.0d0/sqrt(2.0d0) |
2600 | + u(:,:) = cmplx(0.0d0,0.0d0) |
2601 | + u(0,0)= cmplx(1.0d0,0.0d0) |
2602 | + do m = 1, l |
2603 | + facm = fac*(-1.0d0)**m |
2604 | + u(-m,+M) = cmplx(1.0d0,0.0d0)*fac |
2605 | + u(-m,-M) = cmplx(0.0d0,1.0d0)*fac ! J. Cerda |
2606 | + u(+m,+M) = cmplx(1.0d0,0.0d0)*facm |
2607 | + u(+m,-M) =-cmplx(0.0d0,1.0d0)*facm ! J. Cerda |
2608 | + enddo |
2609 | + |
2610 | +c---- Load V_so |
2611 | + V_so= cmplx(0.0d0,0.0d0); F_so= cmplx(0.0d0,0.0d0) |
2612 | + J = 0 |
2613 | + do ij = 1, 2 |
2614 | + aj = al + (2*ij-3)*0.5d0 ! j value |
2615 | + do imj = 1, nint(2*aj)+1 ! Degeneracy for j |
2616 | + amj = -aj + dfloat(imj-1) ! mj value |
2617 | + J = J+1 ! (j,mj) index |
2618 | + |
2619 | + SVi(1:2)= cmplx(0.0d0,0.0d0); SVj(1:2)= cmplx(0.0d0,0.0d0) |
2620 | + grSVi(1:3,1:2)= cmplx(0.0d0,0.0d0) |
2621 | + do is = 1, 2 ! spin loop |
2622 | + |
2623 | +c select correct m |
2624 | + if ( is.eq.1 ) then |
2625 | + m = nint(amj-0.5d0) ! up => m=mj-1/2 |
2626 | + else |
2627 | + m = nint(amj+0.5d0) ! down => m=mj+1/2 |
2628 | + endif |
2629 | + |
2630 | + if ( iabs(m).le.l ) then |
2631 | + SVi(is)= Ski(+M,ij)*u(+m,M) |
2632 | + SVj(is)= Skj(+M,ij)*u(+m,M) |
2633 | + grSVi(1:3,is)= grSki(1:3,+M,ij)*u(+m,M) |
2634 | + if ( m.ne.0 ) then |
2635 | + SVi(is)= SVi(is) + Ski(-M,ij)*u(+m,-M) |
2636 | + SVj(is)= SVj(is) + Skj(-M,ij)*u(+m,-M) |
2637 | + grSVi(1:3,is)= grSVi(1:3,is) + |
2638 | + & grSki(1:3,-M,ij)*u(+m,-M) |
2639 | + endif |
2640 | + SVi(is) = SVi(is) * cg(J,is) |
2641 | + SVj(is) = SVj(is) * cg(J,is) |
2642 | + |
2643 | + grSVi(1:3,is) = grSVi(1:3,is) * cg(J,is) |
2644 | + endif |
2645 | + enddo ! is |
2646 | + |
2647 | +c up-up = <i,+|V,J><V,J|j,+> |
2648 | + V_so(1,1) = V_so(1,1) + SVi(1) * epskb(ij) * conjg(SVj(1)) |
2649 | + F_so(:,1,1)= F_so(:,1,1)+ grSVi(:,1) * epskb(ij) * conjg(SVj(1)) |
2650 | + |
2651 | +c down-down = <i,-|V,J><V,J|j,-> |
2652 | + V_so(2,2) = V_so(2,2) + SVi(2) * epskb(ij) * conjg(SVj(2)) |
2653 | + F_so(:,2,2)= F_so(:,2,2)+ grSVi(:,2) * epskb(ij) * conjg(SVj(2)) |
2654 | + |
2655 | +c up-down = <i,+|V,J><V,J|j,-> |
2656 | + V_so(1,2) = V_so(1,2) + SVi(1) * epskb(ij) * conjg(SVj(2)) |
2657 | + F_so(:,1,2)= F_so(:,1,2)+ grSVi(:,1) * epskb(ij) * conjg(SVj(2)) |
2658 | + |
2659 | +c down-up= <i,-|V,J><V,J|j,+> |
2660 | + V_so(2,1) = V_so(2,1) + SVi(2) * epskb(ij) * conjg(SVj(1)) |
2661 | + F_so(:,2,1)= F_so(:,2,1)+ grSVi(:,2) * epskb(ij) * conjg(SVj(1)) |
2662 | + |
2663 | + enddo ! mj |
2664 | + enddo ! ij |
2665 | + |
2666 | +cc--- debugging |
2667 | + if ( cdabs(V_so(1,2)+conjg(V_so(2,1))).gt.1.0d-4 ) then |
2668 | + write(6,'(a,2f12.6)') 'V_so(1,2)=',V_so(1,2) |
2669 | + write(6,'(a,2f12.6)') 'V_so(2,1)=',V_so(2,1) |
2670 | + call die('calc_Vj_LS: ERROR') |
2671 | + endif |
2672 | + |
2673 | +c---- substract out V_ion |
2674 | + epskpm = sqrt( epskb(1)*epskb(2) ) |
2675 | + epskpm = sign(epskpm,epskb(1)) |
2676 | + |
2677 | + V_ion = 0.0d0 |
2678 | + do M = -l, l |
2679 | + V_iont = ( l**2 * Ski(M,1)*epskb(1)*Skj(M,1) |
2680 | + & + (l+1)**2 * Ski(M,2)*epskb(2)*Skj(M,2) |
2681 | + & + l*(l+1) * Ski(M,1)*epskpm *Skj(M,2) |
2682 | + & + l*(l+1) * Ski(M,2)*epskpm *Skj(M,1) )/(a2l1**2) |
2683 | + V_ion = V_ion + V_iont |
2684 | + enddo |
2685 | + |
2686 | + V_so(1,1) = V_so(1,1) - cmplx(1.0d0,0.0d0)*V_ion |
2687 | + V_so(2,2) = V_so(2,2) - cmplx(1.0d0,0.0d0)*V_ion |
2688 | + |
2689 | + ! Apply overall factor |
2690 | + V_so = so_strength * V_so |
2691 | + F_so = so_strength * F_so |
2692 | + |
2693 | + return |
2694 | + end subroutine calc_Vj_offsiteSO |
2695 | + |
2696 | end module m_nlefsm |
2697 | |
2698 | === modified file 'Src/read_options.F90' |
2699 | --- Src/read_options.F90 2018-04-17 13:07:32 +0000 |
2700 | +++ Src/read_options.F90 2018-04-22 14:22:29 +0000 |
2701 | @@ -198,6 +198,7 @@ |
2702 | endif |
2703 | |
2704 | ! Start by printing out spin-configuration |
2705 | + so_strength = fdf_get( 'SpinOrbitStrength',1.0_dp) |
2706 | call print_spin_options() |
2707 | |
2708 | ! H setup only |
2709 | |
2710 | === modified file 'Src/setup_H0.F' |
2711 | --- Src/setup_H0.F 2017-06-23 19:49:18 +0000 |
2712 | +++ Src/setup_H0.F 2018-04-22 14:22:29 +0000 |
2713 | @@ -20,6 +20,10 @@ |
2714 | use sparse_matrices, only: H_so_2D |
2715 | use sparse_matrices, only: Dscf |
2716 | |
2717 | + use sparse_matrices, only: H0_offsiteSO |
2718 | + use m_nlefsm, only: nlefsm_offsiteSO |
2719 | + use m_spin, only: spin |
2720 | + |
2721 | use sparse_matrices, only: listh, listhptr, numh, maxnh |
2722 | use siesta_geom |
2723 | use atmfuncs, only: uion |
2724 | @@ -52,6 +56,13 @@ |
2725 | real(dp) :: dummy_E |
2726 | integer :: ia, is |
2727 | |
2728 | + real(dp) :: dummy_Eso |
2729 | + integer :: io, ispin, i, j |
2730 | + complex(dp) :: Hc, Dc |
2731 | +#ifdef MPI |
2732 | + real(dp) :: buffer1 |
2733 | +#endif |
2734 | + |
2735 | real(dp), pointer :: H_val(:), H_so(:,:) |
2736 | |
2737 | #ifdef DEBUG |
2738 | @@ -113,15 +124,62 @@ |
2739 | !$OMP parallel workshare default(shared) |
2740 | H_val(:) = 0.0_dp |
2741 | !$OMP end parallel workshare |
2742 | - call nlefsm(scell, na_u, na_s, isa, xa, indxua, |
2743 | - & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, |
2744 | - & numh, listhptr, listh, numh, listhptr, listh, |
2745 | - & 1, |
2746 | - & dummy_dm, dummy_E, dummy_fa, dummy_stress, |
2747 | - & H_val, |
2748 | - & matrix_elements_only=.true.) |
2749 | - |
2750 | - |
2751 | + |
2752 | + Eso = 0.0d0 |
2753 | + |
2754 | + if ( .not.spin%SO_offsite ) then |
2755 | + call nlefsm(scell, na_u, na_s, isa, xa, indxua, |
2756 | + & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, |
2757 | + & numh, listhptr, listh, numh, listhptr, listh, |
2758 | + & 1, |
2759 | + & dummy_dm, dummy_E, dummy_fa, dummy_stress, |
2760 | + & H_val, |
2761 | + & matrix_elements_only=.true.) |
2762 | + else |
2763 | + H0_offsiteSO=dcmplx(0.0d0,0.0d0) |
2764 | + call nlefsm_offsiteSO(scell, na_u, na_s, isa, xa, indxua, |
2765 | + & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, |
2766 | + & numh, listhptr, listh, numh, listhptr, listh, |
2767 | + & spin%Grid, |
2768 | + & dummy_E, dummy_Eso, dummy_fa, |
2769 | + & dummy_stress, H_val, |
2770 | + & matrix_elements_only=.true.) |
2771 | + |
2772 | + |
2773 | +! |
2774 | +! Dc IS NOT the dense matrix, it is just a complex number |
2775 | +! (per each io index) used as an artifact to multiply the |
2776 | +! elements of the H_SO times the corresponding elements of |
2777 | +! DM in a such way that the result gives Re{Tr[H_SO*DM]}. |
2778 | +! |
2779 | + |
2780 | + do io = 1, maxnh |
2781 | + |
2782 | +!-------- Eso(u,u) |
2783 | + Dc = cmplx(Dscf(io,1),Dscf(io,5),kind=dp) |
2784 | + Hc = H0_offsiteSO(io,1) |
2785 | + Eso = Eso + real( Hc*Dc ) |
2786 | +!-------- Eso(d,d) |
2787 | + Dc = cmplx(Dscf(io,2),Dscf(io,6),kind=dp) |
2788 | + Hc = H0_offsiteSO(io,2) |
2789 | + Eso = Eso + real( Hc*Dc ) |
2790 | +!-------- Eso(u,d) |
2791 | + Dc = cmplx(Dscf(io,3),Dscf(io,4),kind=dp) |
2792 | + Hc = H0_offsiteSO(io,4) |
2793 | + Eso = Eso + real( Hc*Dc ) |
2794 | +!-------- Eso(d,u) |
2795 | + Dc = cmplx(Dscf(io,7),-Dscf(io,8),kind=dp) |
2796 | + Hc = H0_offsiteSO(io,3) |
2797 | + Eso = Eso + real( Hc*Dc ) |
2798 | + |
2799 | + enddo |
2800 | + |
2801 | +#ifdef MPI |
2802 | +! Global reduction of Eso |
2803 | + call globalize_sum(Eso,buffer1) |
2804 | + Eso = buffer1 |
2805 | +#endif |
2806 | + endif |
2807 | ! .................. |
2808 | |
2809 | ! If in the future the spin-orbit routine is able to compute |
2810 | @@ -129,17 +187,14 @@ |
2811 | ! computing forces and stresses, calling it in the first iteration |
2812 | ! should be enough |
2813 | ! |
2814 | - if ( spin%SO ) then |
2815 | + if ( spin%SO_onsite ) then |
2816 | H_so => val(H_so_2D) |
2817 | !$OMP parallel workshare default(shared) |
2818 | H_so = 0._dp |
2819 | !$OMP end parallel workshare |
2820 | call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo, |
2821 | & maxnh,numh,listhptr,listh,Dscf,H_so,Eso) |
2822 | - else |
2823 | - Eso = 0._dp |
2824 | end if |
2825 | - |
2826 | |
2827 | C This will take care of possible changes to the mesh and atomic-related |
2828 | C mesh structures for geometry changes |
2829 | @@ -150,7 +205,7 @@ |
2830 | & mscell, G2max, ntm, |
2831 | & maxnh, numh, listhptr, listh, datm, |
2832 | & dummy_fa, dummy_stress) |
2833 | - |
2834 | + |
2835 | call timer('Setup_H0',2) |
2836 | |
2837 | #ifdef DEBUG |
2838 | |
2839 | === modified file 'Src/setup_hamiltonian.F' |
2840 | --- Src/setup_hamiltonian.F 2018-03-30 23:16:29 +0000 |
2841 | +++ Src/setup_hamiltonian.F 2018-04-22 14:22:29 +0000 |
2842 | @@ -40,7 +40,10 @@ |
2843 | use parallel, only: Node |
2844 | use m_steps, only: istp |
2845 | use m_ntm |
2846 | - use m_spin, only: spin |
2847 | + |
2848 | + use m_spin, only: spin |
2849 | + use sparse_matrices, only: H0_offsiteSO |
2850 | + |
2851 | use m_dipol |
2852 | use alloc, only: re_alloc, de_alloc |
2853 | use m_gamma |
2854 | @@ -70,6 +73,9 @@ |
2855 | |
2856 | real(dp), pointer :: H_vkb(:), H_kin(:), H_ldau(:,:), H_so(:,:) |
2857 | |
2858 | + complex(dp):: Hc, Dc |
2859 | + integer :: ind, i, j |
2860 | + |
2861 | !------------------------------------------------------------------------- BEGIN |
2862 | |
2863 | call timer('setup_H',1) |
2864 | @@ -91,46 +97,46 @@ |
2865 | !$OMP single |
2866 | H_kin => val(H_kin_1D) |
2867 | H_vkb => val(H_vkb_1D) |
2868 | - if ( spin%SO ) then |
2869 | + if ( spin%SO_onsite ) then |
2870 | ! Sadly some compilers (g95), does |
2871 | ! not allow bounds for pointer assignments :( |
2872 | H_so => val(H_so_2D) |
2873 | end if |
2874 | !$OMP end single ! keep wait |
2875 | |
2876 | - ! We do not need to set the non-spinor components |
2877 | - ! For non-colinear they are set down below, |
2878 | - ! while for spin-orbit they are set to the H_so initial |
2879 | - ! spin-orbit. |
2880 | - |
2881 | - do ispin = 1, spin%spinor |
2882 | -!$OMP do |
2883 | - do io = 1,maxnh |
2884 | - H(io,ispin) = H_kin(io) + H_vkb(io) |
2885 | - end do |
2886 | -!$OMP end do nowait |
2887 | - end do |
2888 | - |
2889 | - if ( spin%NCol ) then |
2890 | - |
2891 | -!$OMP do collapse(2) |
2892 | - do ispin = 3 , spin%H |
2893 | - do io = 1, maxnh |
2894 | - H(io,ispin) = 0._dp |
2895 | - end do |
2896 | - end do |
2897 | -!$OMP end do nowait |
2898 | - |
2899 | - else if ( spin%SO ) then |
2900 | - |
2901 | -!$OMP do collapse(2) |
2902 | - do ispin = 3 , spin%H |
2903 | - do io = 1, maxnh |
2904 | + if ( .not. spin%SO_offsite ) then |
2905 | + do ispin = 1, spin%spinor |
2906 | + if (ispin .le. 2) then |
2907 | +!$OMP do |
2908 | + do io = 1,maxnh |
2909 | + H(io,ispin) = H_kin(io) + H_vkb(io) |
2910 | + end do |
2911 | +!$OMP end do nowait |
2912 | + else |
2913 | +!$OMP do |
2914 | + do io = 1,maxnh |
2915 | + H(io,ispin) = 0.0_dp |
2916 | + end do |
2917 | +!$OMP end do nowait |
2918 | + end if |
2919 | + end do |
2920 | + end if |
2921 | + |
2922 | + if ( spin%SO_onsite ) then |
2923 | +!$OMP do collapse(2) |
2924 | + do ispin = 3 , spin%H |
2925 | + do io = 1,maxnh |
2926 | H(io,ispin) = H_so(io,ispin-2) |
2927 | end do |
2928 | end do |
2929 | !$OMP end do nowait |
2930 | - |
2931 | + else if ( spin%NCol ) then |
2932 | +!$OMP do |
2933 | + do io = 1,maxnh |
2934 | + H(io,3) = 0._dp |
2935 | + H(io,4) = 0._dp |
2936 | + end do |
2937 | +!$OMP end do nowait |
2938 | end if |
2939 | |
2940 | ! .................. |
2941 | @@ -146,6 +152,7 @@ |
2942 | !$OMP single |
2943 | Ekin = 0.0_dp |
2944 | Enl = 0.0_dp |
2945 | + Eso = 0.0_dp |
2946 | !$OMP end single ! keep wait |
2947 | |
2948 | !$OMP do collapse(2), reduction(+:Ekin,Enl) |
2949 | @@ -157,10 +164,39 @@ |
2950 | end do |
2951 | !$OMP end do nowait |
2952 | |
2953 | -!$OMP single |
2954 | - Eso = 0._dp |
2955 | -!$OMP end single |
2956 | - if ( spin%SO ) then |
2957 | +! |
2958 | +! Dc IS NOT the dense matrix, it is just a complex number |
2959 | +! (per each io index) used as an artifact to multiply the |
2960 | +! elements of the H_SO times the corresponding elements of |
2961 | +! DM in a such way that the result gives Re{Tr[H_SO*DM]}. |
2962 | +! |
2963 | + |
2964 | + if( spin%SO_offsite ) then |
2965 | + |
2966 | + do io = 1, maxnh |
2967 | + |
2968 | +!-------- Eso(u,u) |
2969 | + Dc = cmplx(Dscf(io,1),Dscf(io,5),kind=dp) |
2970 | + Hc = H0_offsiteSO(io,1) |
2971 | + Eso = Eso + real( Hc*Dc ) |
2972 | +!-------- Eso(d,d) |
2973 | + Dc = cmplx(Dscf(io,2),Dscf(io,6),kind=dp) |
2974 | + Hc = H0_offsiteSO(io,2) |
2975 | + Eso = Eso + real( Hc*Dc ) |
2976 | +!-------- Eso(u,d) |
2977 | + Dc = cmplx(Dscf(io,3),Dscf(io,4),kind=dp) |
2978 | + Hc = H0_offsiteSO(io,4) |
2979 | + Eso = Eso + real( Hc*Dc ) |
2980 | +!-------- Eso(d,u) |
2981 | + Dc = cmplx(Dscf(io,7),-Dscf(io,8),kind=dp) |
2982 | + Hc = H0_offsiteSO(io,3) |
2983 | + Eso = Eso + real( Hc*Dc ) |
2984 | + |
2985 | + enddo |
2986 | + |
2987 | + endif |
2988 | + |
2989 | + if ( spin%SO_onsite ) then |
2990 | !$OMP do reduction(+:Eso) |
2991 | do io = 1, maxnh |
2992 | Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8) |
2993 | @@ -171,7 +207,7 @@ |
2994 | end if |
2995 | |
2996 | !$OMP end parallel |
2997 | - |
2998 | + |
2999 | #ifdef MPI |
3000 | ! Global reduction of Ekin, Enl |
3001 | call globalize_sum(Ekin,buffer1) |
3002 | @@ -188,10 +224,14 @@ |
3003 | ! Non-SCF part of total energy |
3004 | call update_E0() |
3005 | |
3006 | + if ( spin%SO_offsite ) then |
3007 | + H(:,:) = 0.0_dp |
3008 | + endif |
3009 | + |
3010 | ! Hubbard term for LDA+U: energy, forces, stress and matrix elements .... |
3011 | if( switch_ldau ) then |
3012 | if ( spin%NCol ) then |
3013 | - call die('LDA+U cannot be used with non-colinear spin.') |
3014 | + call die('LDA+U cannot be used with non-collinear spin.') |
3015 | end if |
3016 | if ( spin%SO ) then |
3017 | call die('LDA+U cannot be used with spin-orbit coupling.') |
3018 | @@ -243,6 +283,29 @@ |
3019 | . Exc, Dxc, dipol, stress, fal, stressl, |
3020 | . use_rhog_in) |
3021 | |
3022 | + if ( spin%SO_offsite ) then |
3023 | + |
3024 | + do is = 1 , spin%spinor |
3025 | + do io = 1, maxnh |
3026 | + H(io,is) = H(io,is) + H_kin(io) + H_vkb(io) |
3027 | + enddo |
3028 | + enddo |
3029 | + |
3030 | +C------- H(u,u) |
3031 | + H(:,1) = H(:,1) + real(H0_offsiteSO(:,1)) |
3032 | + H(:,5) = imag(H0_offsiteSO(:,1)) |
3033 | +C------- H(d,d) |
3034 | + H(:,2) = H(:,2) + real(H0_offsiteSO(:,2)) |
3035 | + H(:,6) = imag(H0_offsiteSO(:,2)) |
3036 | +C------- H(u,d) |
3037 | + H(:,3) = H(:,3) + real(H0_offsiteSO(:,3)) |
3038 | + H(:,4) = H(:,4) + imag(H0_offsiteSO(:,3)) |
3039 | +C------- H(d,u) |
3040 | + H(:,7) = H(:,7) + real(H0_offsiteSO(:,4)) |
3041 | + H(:,8) = H(:,8) - imag(H0_offsiteSO(:,4)) |
3042 | + |
3043 | + endif |
3044 | + |
3045 | ! This statement will apply to iscf = 1, for example, when |
3046 | ! we do not use rhog_in. Rhog here is always the charge used to |
3047 | ! build H, that is, rhog_in. |
3048 | |
3049 | === modified file 'Src/siesta_options.F90' |
3050 | --- Src/siesta_options.F90 2018-04-17 13:07:32 +0000 |
3051 | +++ Src/siesta_options.F90 2018-04-22 14:22:29 +0000 |
3052 | @@ -27,7 +27,6 @@ |
3053 | ! -- pre 4.0 coordinate output logic -- to be implemented |
3054 | logical :: compat_pre_v4_dynamics ! General switch |
3055 | |
3056 | - |
3057 | logical :: mix_scf_first ! Mix first SCF step? |
3058 | logical :: mix_charge ! New: mix fourier components of rho |
3059 | logical :: mixH ! Mix H instead of DM |
3060 | @@ -234,10 +233,12 @@ |
3061 | real(dp) :: total_spin ! Total spin used in spin-polarized calculations |
3062 | real(dp) :: tt ! Target temperature. Read in redata. Used in dynamics rout. |
3063 | real(dp) :: wmix ! Mixing weight for DM in SCF iteration |
3064 | - real(dp) :: wmixkick ! Mixing weight for DM in special 'kick' SCF steps |
3065 | + real(dp) :: wmixkick ! Mixing weight for DM in special 'kick' SCF steps |
3066 | |
3067 | character(len=164) :: sname ! System name, used to initialise read |
3068 | |
3069 | + real(dp) :: so_strength ! Overall factor for spin-orbit (for advanced use only!) |
3070 | + |
3071 | integer, parameter :: SOLVE_DIAGON = 0 |
3072 | integer, parameter :: SOLVE_ORDERN = 1 |
3073 | integer, parameter :: SOLVE_TRANSI = 2 |
3074 | @@ -250,5 +251,5 @@ |
3075 | ! LUA-handle |
3076 | type(luaState) :: LUA |
3077 | #endif |
3078 | - |
3079 | + |
3080 | END MODULE siesta_options |
3081 | |
3082 | === modified file 'Src/sparse_matrices.F' |
3083 | --- Src/sparse_matrices.F 2016-08-18 10:36:36 +0000 |
3084 | +++ Src/sparse_matrices.F 2018-04-22 14:22:29 +0000 |
3085 | @@ -31,6 +31,7 @@ |
3086 | |
3087 | real(dp), public, pointer :: xijo(:,:)=>null() |
3088 | |
3089 | + complex(dp), public, pointer :: H0_offsiteSO(:,:) => null() |
3090 | |
3091 | ! Pieces of H that do not depend on the SCF density matrix |
3092 | ! Formerly there was a single array H0 for this |
3093 | @@ -54,7 +55,8 @@ |
3094 | CONTAINS |
3095 | |
3096 | subroutine resetSparseMatrices( ) |
3097 | - use alloc, only : de_alloc |
3098 | + use alloc, only : de_alloc |
3099 | + use m_spin, only : spin |
3100 | |
3101 | implicit none |
3102 | |
3103 | @@ -74,6 +76,10 @@ |
3104 | call delete( xij_2D ) ; nullify(xijo) |
3105 | |
3106 | call delete( DM_history ) |
3107 | + |
3108 | + if( spin%SO_offsite ) then |
3109 | + call de_alloc( H0_offsiteSO, 'H0_offsiteSO', 'sparseMat' ) |
3110 | + endif |
3111 | |
3112 | ! Using MixH is bad as several utilities |
3113 | ! are not relying on FoX, better to leave out |
3114 | |
3115 | === modified file 'Src/spinorbit.f' |
3116 | --- Src/spinorbit.f 2017-10-26 10:42:57 +0000 |
3117 | +++ Src/spinorbit.f 2018-04-22 14:22:29 +0000 |
3118 | @@ -38,7 +38,6 @@ |
3119 | use precision, only: dp |
3120 | use atmfuncs |
3121 | use atm_types |
3122 | - use fdf, only: fdf_get |
3123 | use parallel, only: Node, Nodes |
3124 | use parallelsubs, only: LocalToGlobalOrb |
3125 | |
3126 | @@ -53,7 +52,6 @@ |
3127 | ! indexing technology) |
3128 | |
3129 | logical, save :: vso_setup = .false. |
3130 | - real(dp), save :: so_strength = 1.0_dp |
3131 | |
3132 | integer, pointer, save :: nr(:) |
3133 | real(dp), pointer, save :: vso(:,:,:) |
3134 | @@ -140,8 +138,6 @@ |
3135 | call broadcast(r) |
3136 | call broadcast(drdi) |
3137 | |
3138 | - so_strength = fdf_get('SpinOrbitStrength',1.0_dp) |
3139 | - |
3140 | end subroutine init_vso |
3141 | |
3142 | !------------------------------------------------ |
3143 | @@ -174,6 +170,7 @@ |
3144 | C ********************************************************************* |
3145 | C |
3146 | use m_mpi_utils, only: globalize_sum |
3147 | + use siesta_options, only: so_strength |
3148 | implicit none |
3149 | |
3150 | C Arguments |
3151 | |
3152 | === modified file 'Src/state_analysis.F' |
3153 | --- Src/state_analysis.F 2018-04-19 08:46:09 +0000 |
3154 | +++ Src/state_analysis.F 2018-04-22 14:22:29 +0000 |
3155 | @@ -22,7 +22,7 @@ |
3156 | & CartesianForce_to_ZmatForce |
3157 | use atomlist, only : iaorb, iphorb, amass, no_u, lasto |
3158 | use atomlist, only : indxuo |
3159 | - use m_spin, only : nspin, SpOrb |
3160 | + use m_spin, only : spin |
3161 | use m_fixed, only : fixed |
3162 | use sparse_matrices |
3163 | use siesta_geom |
3164 | @@ -167,7 +167,7 @@ |
3165 | endif |
3166 | |
3167 | ! Population and moment analysis |
3168 | - if ( SpOrb .and. orbmoms) then |
3169 | + if ( spin%SO .and. orbmoms) then |
3170 | call moments( 1, na_u, no_u, maxnh, numh, listhptr, |
3171 | . listh, S, Dscf, isa, lasto, iaorb, iphorb, |
3172 | . indxuo ) |
3173 | |
3174 | === modified file 'Src/state_init.F' |
3175 | --- Src/state_init.F 2018-04-15 14:49:37 +0000 |
3176 | +++ Src/state_init.F 2018-04-22 14:22:29 +0000 |
3177 | @@ -26,6 +26,8 @@ |
3178 | use sparse_matrices, only: xijo, xij_2D |
3179 | use sparse_matrices, only: S , S_1D |
3180 | |
3181 | + use sparse_matrices, only: H0_offsiteSO |
3182 | + |
3183 | use sparse_matrices, only: H_kin_1D, H_vkb_1D |
3184 | use sparse_matrices, only: H_ldau_2D, H_so_2D |
3185 | |
3186 | @@ -138,7 +140,6 @@ |
3187 | type(dData2D) :: tmp_2D |
3188 | real(dp) :: dummy_qspin(8) |
3189 | |
3190 | - |
3191 | !------------------------------------------------------------------- BEGIN |
3192 | call timer( 'IterGeom', 1 ) |
3193 | #ifdef DEBUG |
3194 | @@ -339,6 +340,7 @@ |
3195 | ! be higher than 1, hence we need to create "fake" |
3196 | ! containers and let the new<class> delete the old |
3197 | ! sparsity pattern |
3198 | + |
3199 | nullify(numh,listhptr,listh) |
3200 | allocate(numh(no_l),listhptr(no_l)) |
3201 | ! We do not need to allocate listh |
3202 | @@ -562,12 +564,17 @@ |
3203 | end if |
3204 | end if |
3205 | |
3206 | - if ( spin%SO ) then |
3207 | - write(oname,"(a,i0)") "H_so at geom step ", istep |
3208 | + if ( spin%SO_onsite ) then |
3209 | + write(oname,"(a,i0)") "H_so (onsite) at geom step ", istep |
3210 | call newdSpData2D(sparse_pattern,spin%H - 2, |
3211 | & block_dist,H_so_2D,name=oname) |
3212 | end if |
3213 | |
3214 | + if ( spin%SO_offsite ) then |
3215 | + call re_alloc(H0_offsiteSO, 1,maxnh, 1,4, 'H0_offsiteSO', |
3216 | + $ 'state_init') |
3217 | + endif |
3218 | + |
3219 | write(oname,"(a,i0)") "S at geom step ", istep |
3220 | call newdSpData1D(sparse_pattern,block_dist,S_1D,name=oname) |
3221 | if (ionode) call print_type(S_1D) |
3222 | @@ -585,6 +592,7 @@ |
3223 | ! Initialize density matrix |
3224 | ! The resizing of Dscf is done inside new_dm |
3225 | call new_DM(auxchanged, DM_history, DM_2D, EDM_2D) |
3226 | + |
3227 | Dscf => val(DM_2D) |
3228 | Escf => val(EDM_2D) |
3229 | if (spin%H > 1) call print_spin(dummy_qspin) |
3230 | |
3231 | === modified file 'Tests/Makefile' |
3232 | --- Tests/Makefile 2018-01-04 18:49:12 +0000 |
3233 | +++ Tests/Makefile 2018-04-22 14:22:29 +0000 |
3234 | @@ -75,6 +75,8 @@ |
3235 | sih sih_fire sih_op_broyden \ |
3236 | si-optical si_pdos_kgrid si_pdos_gamma \ |
3237 | sinw sinw_2 \ |
3238 | + offsite_SOC_Pt2_xx offsite_SOC_Pt2_xz offsite_SOC_Pt2_zy offsite_SOC_Pt2_zz \ |
3239 | + onsite_SOC_Pt2_xx onsite_SOC_Pt2_xz onsite_SOC_Pt2_zy onsite_SOC_Pt2_zz \ |
3240 | var_cell \ |
3241 | wannier \ |
3242 | zmatrix \ |
3243 | @@ -83,9 +85,12 @@ |
3244 | # These tests are extremely time consuming and |
3245 | # should only be runned sometimes |
3246 | # Currently they may be runned individually. |
3247 | -# SOC_FePt_xx SOC_FePt_xz SOC_FePt_zy SOC_FePt_zz |
3248 | -tests_soc = SOC_Pt2_xx SOC_Pt2_xz SOC_Pt2_zy SOC_Pt2_zz |
3249 | -tests_soc += SOC_FePt_xx SOC_FePt_xz SOC_FePt_zy SOC_FePt_zz |
3250 | +# offsite_SOC_FePt_xx offsite_SOC_FePt_xz offsite_SOC_FePt_zy offsite_SOC_FePt_zz |
3251 | +# onsite_SOC_FePt_xx onsite_SOC_FePt_xz onsite_SOC_FePt_zy onsite_SOC_FePt_zz |
3252 | +tests_soc_offsite = offsite_SOC_Pt2_xx offsite_SOC_Pt2_xz offsite_SOC_Pt2_zy offsite_SOC_Pt2_zz |
3253 | +tests_soc_offsite += offsite_SOC_FePt_xx offsite_SOC_FePt_xz offsite_SOC_FePt_zy offsite_SOC_FePt_zz |
3254 | +tests_soc_onsite = onsite_SOC_Pt2_xx onsite_SOC_Pt2_xz onsite_SOC_Pt2_zy onsite_SOC_Pt2_zz |
3255 | +tests_soc_onsite += onsite_SOC_FePt_xx onsite_SOC_FePt_xz onsite_SOC_FePt_zy onsite_SOC_FePt_zz |
3256 | |
3257 | # Tests only applicable for LUA |
3258 | tests_lua = lua_si111 lua_h2o |
3259 | @@ -94,13 +99,13 @@ |
3260 | tests_flos = flos_h2o_lbfgs flos_h2o_fire flos_h2o_meshcutoff flos_h2o_neb |
3261 | |
3262 | # Accumulated variable for ALL tests |
3263 | -tests_all = $(tests) $(tests_soc) $(tests_lua) $(tests_flos) |
3264 | +tests_all = $(tests) $(tests_soc_offsite) $(tests_soc_onsite) $(tests_lua) $(tests_flos) |
3265 | |
3266 | all: $(tests) |
3267 | |
3268 | # Define test specific targets: |
3269 | tests: $(tests) |
3270 | -tests-soc: $(tests_soc) |
3271 | +tests-soc: $(tests_soc_offsite) $(tests_soc_onsite) |
3272 | tests-lua: $(tests_lua) |
3273 | tests-flos: $(tests_flos) |
3274 | |
3275 | |
3276 | === removed file 'Tests/Pseudos/Fe_SOC.psf' |
3277 | --- Tests/Pseudos/Fe_SOC.psf 2016-05-23 07:56:19 +0000 |
3278 | +++ Tests/Pseudos/Fe_SOC.psf 1970-01-01 00:00:00 +0000 |
3279 | @@ -1,2831 +0,0 @@ |
3280 | - Fe pb rel pcec |
3281 | - ATM 3.2.2 29-FEB-12 Troullier-Martins |
3282 | - 4s 2.00r r= 2.00/4p 0.00r r= 2.47/3d 6.00r r= 0.59/4f 0.00r r= 2.00/ |
3283 | - 4 3 1123 0.953366221795E-04 0.125000000000E-01 8.00000000000 |
3284 | - Radial grid follows |
3285 | - 0.119918708213E-05 0.241345808087E-05 0.364300272851E-05 0.488801314393E-05 |
3286 | - 0.614868386252E-05 0.742521186666E-05 0.871779661643E-05 0.100266400808E-04 |
3287 | - 0.113519467694E-04 0.126939237638E-04 0.140527807509E-04 0.154287300547E-04 |
3288 | - 0.168219866701E-04 0.182327682964E-04 0.196612953710E-04 0.211077911042E-04 |
3289 | - 0.225724815139E-04 0.240555954609E-04 0.255573646848E-04 0.270780238401E-04 |
3290 | - 0.286178105329E-04 0.301769653581E-04 0.317557319366E-04 0.333543569540E-04 |
3291 | - 0.349730901988E-04 0.366121846012E-04 0.382718962731E-04 0.399524845479E-04 |
3292 | - 0.416542120209E-04 0.433773445904E-04 0.451221514994E-04 0.468889053776E-04 |
3293 | - 0.486778822838E-04 0.504893617493E-04 0.523236268215E-04 0.541809641081E-04 |
3294 | - 0.560616638217E-04 0.579660198255E-04 0.598943296790E-04 0.618468946845E-04 |
3295 | - 0.638240199344E-04 0.658260143584E-04 0.678531907722E-04 0.699058659264E-04 |
3296 | - 0.719843605555E-04 0.740889994285E-04 0.762201113997E-04 0.783780294595E-04 |
3297 | - 0.805630907870E-04 0.827756368026E-04 0.850160132210E-04 0.872845701056E-04 |
3298 | - 0.895816619230E-04 0.919076475986E-04 0.942628905723E-04 0.966477588555E-04 |
3299 | - 0.990626250889E-04 0.101507866600E-03 0.103983865463E-03 0.106491008558E-03 |
3300 | - 0.109029687631E-03 0.111600299356E-03 0.114203245395E-03 0.116838932465E-03 |
3301 | - 0.119507772397E-03 0.122210182203E-03 0.124946584140E-03 0.127717405776E-03 |
3302 | - 0.130523080058E-03 0.133364045377E-03 0.136240745641E-03 0.139153630340E-03 |
3303 | - 0.142103154618E-03 0.145089779345E-03 0.148113971185E-03 0.151176202677E-03 |
3304 | - 0.154276952298E-03 0.157416704549E-03 0.160595950021E-03 0.163815185478E-03 |
3305 | - 0.167074913932E-03 0.170375644723E-03 0.173717893596E-03 0.177102182784E-03 |
3306 | - 0.180529041090E-03 0.183999003967E-03 0.187512613604E-03 0.191070419010E-03 |
3307 | - 0.194672976098E-03 0.198320847777E-03 0.202014604032E-03 0.205754822022E-03 |
3308 | - 0.209542086162E-03 0.213376988220E-03 0.217260127409E-03 0.221192110475E-03 |
3309 | - 0.225173551800E-03 0.229205073492E-03 0.233287305484E-03 0.237420885633E-03 |
3310 | - 0.241606459820E-03 0.245844682049E-03 0.250136214550E-03 0.254481727886E-03 |
3311 | - 0.258881901050E-03 0.263337421579E-03 0.267848985658E-03 0.272417298226E-03 |
3312 | - 0.277043073093E-03 0.281727033044E-03 0.286469909959E-03 0.291272444922E-03 |
3313 | - 0.296135388338E-03 0.301059500051E-03 0.306045549466E-03 0.311094315661E-03 |
3314 | - 0.316206587517E-03 0.321383163837E-03 0.326624853472E-03 0.331932475445E-03 |
3315 | - 0.337306859085E-03 0.342748844148E-03 0.348259280957E-03 0.353839030528E-03 |
3316 | - 0.359488964709E-03 0.365209966313E-03 0.371002929259E-03 0.376868758708E-03 |
3317 | - 0.382808371208E-03 0.388822694837E-03 0.394912669344E-03 0.401079246301E-03 |
3318 | - 0.407323389246E-03 0.413646073841E-03 0.420048288018E-03 0.426531032136E-03 |
3319 | - 0.433095319136E-03 0.439742174703E-03 0.446472637420E-03 0.453287758936E-03 |
3320 | - 0.460188604128E-03 0.467176251266E-03 0.474251792186E-03 0.481416332454E-03 |
3321 | - 0.488670991545E-03 0.496016903014E-03 0.503455214674E-03 0.510987088776E-03 |
3322 | - 0.518613702193E-03 0.526336246596E-03 0.534155928650E-03 0.542073970196E-03 |
3323 | - 0.550091608444E-03 0.558210096165E-03 0.566430701892E-03 0.574754710109E-03 |
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4948 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4949 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4950 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4951 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4952 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4953 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4954 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4955 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4956 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4957 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4958 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4959 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4960 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4961 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4962 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4963 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4964 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4965 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4966 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4967 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4968 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4969 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4970 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4971 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4972 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4973 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4974 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4975 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4976 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4977 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4978 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4979 | - 0.00000000000 0.00000000000 0.00000000000 0.00000000000 |
4980 | - 0.00000000000 0.00000000000 0.00000000000 |
4981 | - Up Pseudopotential follows (l on next line) |
4982 | - 2 |
4983 | - 0.297569568834E-06 0.598882102071E-06 0.903984680403E-06 0.121292497673E-05 |
4984 | - 0.152575126361E-05 0.184251242078E-05 0.216325794281E-05 0.248803794685E-05 |
4985 | - 0.281690318042E-05 0.314990502941E-05 0.348709552601E-05 0.382852735694E-05 |
4986 | - 0.417425387160E-05 0.452432909048E-05 0.487880771353E-05 0.523774512877E-05 |
4987 | - 0.560119742089E-05 0.596922138005E-05 0.634187451075E-05 0.671921504079E-05 |
4988 | - 0.710130193041E-05 0.748819488145E-05 0.787995434672E-05 0.827664153945E-05 |
4989 | - 0.867831844281E-05 0.908504781963E-05 0.949689322221E-05 0.991391900222E-05 |
4990 | - 0.103361903208E-04 0.107637731587E-04 0.111967343266E-04 0.116351414756E-04 |
4991 | - 0.120790631076E-04 0.125285685864E-04 0.129837281481E-04 0.134446129123E-04 |
4992 | - 0.139112948931E-04 0.143838470106E-04 0.148623431020E-04 0.153468579334E-04 |
4993 | - 0.158374672110E-04 0.163342475937E-04 0.168372767043E-04 0.173466331423E-04 |
4994 | - 0.178623964955E-04 0.183846473530E-04 0.189134673177E-04 0.194489390186E-04 |
4995 | - 0.199911461244E-04 0.205401733560E-04 0.210961065000E-04 0.216590324222E-04 |
4996 | - 0.222290390808E-04 0.228062155405E-04 0.233906519863E-04 0.239824397376E-04 |
4997 | - 0.245816712625E-04 0.251884401921E-04 0.258028413353E-04 0.264249706935E-04 |
4998 | - 0.270549254757E-04 0.276928041135E-04 0.283387062769E-04 0.289927328894E-04 |
4999 | - 0.296549861439E-04 0.303255695189E-04 0.310045877943E-04 0.316921470683E-04 |
5000 | - 0.323883547732E-04 0.330933196931E-04 0.338071519800E-04 0.345299631717E-04 |
There are changes in parts of the code which are not relevant.
Specifically the cold smearing method has been removed! Possibly due to a faulty merge.
Also there were changes to TD-DFT.
I would like a clean-up of comments which is scattered all-over.
Lastly, the use of the spin type should be used throughout (we might as well do it now).
My personal opinion would be to:
spin%SO_offsite change to spin%SO_off
spin%SO_offsite should *only* be true for SO calculations AND off site version. Otherwise false.
This allows easier if-statements throughout the code.