Merge lp:~albertog/siesta/merge-OSSO into lp:siesta

Proposed by Alberto Garcia
Status: Superseded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
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.

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Revision history for this message
Nick Papior (nickpapior) wrote :

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.

review: Needs Fixing
lp:~albertog/siesta/merge-OSSO updated
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

Revision history for this message
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?

review: Needs Fixing
Revision history for this message
Alberto Garcia (albertog) wrote :
Download full text (24.4 KiB)

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[spin-orbit]%
> > \fdfindex*{Spin:spin-orbit}%
> > - 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.~\ref{sec:spin-orbit}.
> > + See Sect.~\ref{sec:spin-orbit} for further specific spin--orbit
> 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~(Scalar--Relativistic
> > -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--Seivane, M Oliveira, S Sanvito, and J Ferrer, Journal of
> > -Physics: Condensed Matter, 2006 vol. 18 pp. 7999; L
> > -Fern\'andez--Seivane and Jaime Ferrer, Phys. Rev. Lett. 99, 2007,
> > -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$^{\sigma\sigma'}_{\mu\nu}$(DM$^{\sigma\sigma'}_{\mu\nu}$)
> > +Physics: Condensed Matter, {\bf 18...

lp:~albertog/siesta/merge-OSSO updated
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

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=== modified file 'Docs/Contributors.txt'
--- Docs/Contributors.txt 2016-09-28 07:49:18 +0000
+++ Docs/Contributors.txt 2018-04-22 14:22:29 +0000
@@ -30,7 +30,8 @@
30Thomas Archer30Thomas Archer
31Luis C. Balbas31Luis C. Balbas
32Xavier Blase32Xavier Blase
33Ramon Cuadrado33Jorge I. Cerda,
34Ramon Cuadrado,
34Michele Ceriotti35Michele Ceriotti
35Raul de la Cruz36Raul de la Cruz
36Gabriel Fabricius37Gabriel Fabricius
3738
=== added file 'Docs/Off_Site_Spin_Orbit.pdf'
38Binary 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 differ39Binary 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
=== modified file 'Docs/siesta.tex'
--- Docs/siesta.tex 2018-04-17 13:07:32 +0000
+++ Docs/siesta.tex 2018-04-22 14:22:29 +0000
@@ -214,7 +214,8 @@
214Thomas Archer,214Thomas Archer,
215Luis C. Balbas,215Luis C. Balbas,
216Xavier Blase,216Xavier Blase,
217Ramon Cuadrado,217Jorge I. Cerd\'a,
218Ram\'on Cuadrado,
218Michele Ceriotti,219Michele Ceriotti,
219Raul de la Cruz,220Raul de la Cruz,
220Gabriel Fabricius,221Gabriel Fabricius,
@@ -2241,6 +2242,12 @@
2241The default is \emph{one} KB projector from each angular momentum,2242The default is \emph{one} KB projector from each angular momentum,
2242constructed from the nodeless eigenfunction.2243constructed from the nodeless eigenfunction.
22432244
2245For full spin-orbit calculations, the program generates $lj$
2246projectors using the $l+1/2$ and $l-1/2$ components of the
2247(relativistic) pseudopotentials. In this case the specification of the
2248reference energies for projectors is not changed: only $l$ is
2249relevant.
2250
2244\end{fdfentry} 2251\end{fdfentry}
22452252
22462253
@@ -3251,7 +3258,7 @@
3251 coordinates rigidly to have them positive, by using3258 coordinates rigidly to have them positive, by using
3252 \fdf{AtomicCoordinatesOrigin}. See the3259 \fdf{AtomicCoordinatesOrigin}. See the
3253 \program{Sies2arc}\index{Sies2arc@\textsc{Sies2arc}} utility in the3260 \program{Sies2arc}\index{Sies2arc@\textsc{Sies2arc}} utility in the
3254 \program{Util/} directory for generating \sysfile*{.arc} files for CERIUS animation.3261 \program{Util/} directory for generating \sysfile*{arc} files for CERIUS animation.
32553262
3256 \end{fdflogicalF}3263 \end{fdflogicalF}
32573264
@@ -3721,10 +3728,12 @@
37213728
3722 \option[spin-orbit]%3729 \option[spin-orbit]%
3723 \fdfindex*{Spin:spin-orbit}%3730 \fdfindex*{Spin:spin-orbit}%
3724 Perform a calculation with spin-orbit coupling. This requires the3731 Performs calculations including the spin-orbit coupling. By default the
3732 off-site SO option is set to \fdftrue. To perform an on-site SO calculations
3733 this option has to be \fdf*{spin-orbit+onsite}. This requires the
3725 pseudopotentials to be relativistic.3734 pseudopotentials to be relativistic.
37263735
3727 See Sect.~\ref{sec:spin-orbit}.3736 See Sect.~\ref{sec:spin-orbit} for further specific spin-orbit options.
37283737
3729 \end{fdfoptions}3738 \end{fdfoptions}
37303739
@@ -3769,96 +3778,125 @@
3769\end{fdflogicalF}3778\end{fdflogicalF}
37703779
37713780
3772\subsection{Spin--Orbit coupling}3781\subsection{Spin-Orbit coupling}
3773\label{sec:spin-orbit}3782\label{sec:spin-orbit}
37743783
3775\siesta\ includes the posibility to perform fully relativistic3784\siesta\ includes the posibility to perform fully relativistic
3776calculations by means of the inclusion in the total Hamiltonian not3785calculations by means of the inclusion in the total Hamiltonian not
3777only the Darwin and velocity correction terms~(Scalar--Relativistic3786only the Darwin and velocity correction terms~(Scalar--Relativistic
3778calculations), but also the spin-orbit~(SO) contribution. The3787calculations), but also the spin-orbit~(SO) contribution. There are
3779implementation is based on the on-site SO approximation, where only3788two approaches regarding the SO formalism: on-site and off-site.
3780the intra-SO contribution of each atom is taken into account. See3789Within the on-site approximation only the intra-atomic SO
3781\fdf{Spin} on how to turn on the spin-orbit coupling.3790contribution is taken into account. In the off-site scheme additional
3791neighboring interactions are also included in the SO term. By default,
3792the off-site SO formalism is switched on, being necessary to change
3793the \fdf{Spin} flag in the input file if the on-site approximation
3794wants to be used. See \fdf{Spin} on how to handle the spin-orbit
3795coupling.
37823796
3783The current implementation in \siesta\ has been implemented by3797The on-site spin-orbit scheme in this version of \siesta\ has been implemented by
3784Dr. Ram\'on Cuadrado based on the original on-site SO formalism and3798Dr. Ram\'on Cuadrado based on the original on-site SO formalism and
3785implementation developed by Prof. Jaime Ferrer, \textit{et al}~(L3799implementation developed by Prof. Jaime Ferrer and his collaborators \textit{et al}~(L
3786Fern\'andez--Seivane, M Oliveira, S Sanvito, and J Ferrer, Journal of3800Fern\'andez--Seivane, M Oliveira, S Sanvito, and J Ferrer, Journal of
3787Physics: Condensed Matter, 2006 vol. 18 pp. 7999; L3801Physics: Condensed Matter, \textbf{18}, 7999 (2006); L Fern\'andez--Seivane
3788Fern\'andez--Seivane and Jaime Ferrer, Phys. Rev. Lett. 99, 2007,3802and Jaime Ferrer, Phys. Rev. Lett. \textbf{99}, 183401 (2007)).
3789183401).3803
37903804The off-site scheme has been implemented by
3791The inclusion of the SO term in the Hamiltonian~(and in the Density3805Dr. Ram\'on Cuadrado and Dr. Jorge I. Cerd\'a based on their initial
3792Matrix) will involve the increase of non-zero elements in their3806work~(R. Cuadrado and J. I. Cerd\'a ``Fully relativistic pseudopotential
3793off-diagonal parts, i.e., for some $\mu\nu$ orbitals,3807formalism under an atomic orbital basis: spin-orbit splittings and
3794H$^{\sigma\sigma'}_{\mu\nu}$(DM$^{\sigma\sigma'}_{\mu\nu}$)3808magnetic anisotropies'', J. Phys.: Condens. Matter \textbf{24}, 086005 (2012);
3795[$\sigma,\sigma'$=$\uparrow,\downarrow$] will be $\neq$0. This is3809``In-plane/out-of-plane disorder influence on the magnetic anisotropy of
3810Fe$_{1-y}$Mn$_y$Pt-L1(0) bulk alloy'', R. Cuadrado, Kai Liu, Timothy
3811J. Klemmer and R. W. Chantrell, Applied Physics Letters, \textbf{108},
3812123102 (2016)).
3813
3814The inclusion of the SO term in the Hamiltonian (and in the Density
3815Matrix) causes an increase in the number of non-zero elements in their
3816off-diagonal parts, i.e., for some $(\mu,\nu)$ pair of basis
3817orbitals, $\mathbf H^{\sigma\sigma'}_{\mu\nu}$ ($\mathbf{DM}^{\sigma\sigma'}_{\mu\nu}$)
3818[$\sigma,\sigma'=\uparrow,\downarrow$] will be $\neq0$. This is
3796mainly due to the fact that the $\mathbf L\cdot\mathbf S$ operator3819mainly due to the fact that the $\mathbf L\cdot\mathbf S$ operator
3797will promote the mixing between different spin-up/down components. The3820will promote the mixing between different spin-up/down components.
3798terms responsible of this matrices expansion are the3821In addition, these $\mathbf H^{\sigma\sigma'}_{\mu\nu}$ (and
3799exchange-correlation potential and the SO. The remaining terms such as3822$\mathbf{DM}^{\sigma\sigma'}_{\mu\nu}$) elements will be complex, in contrast
3800the kinetic energy or Hartree contribution do not depend of the spin3823with typical polarized/non-polarized calculations where these
3801orientations and hence will be only added to the total3824matrices are purely real. Since the spin-up and spin-down manifolds
3802Hamiltonian~(and DM) to their diagonal parts.3825are essentially mixed, the solver has to deal with matrices whose
38033826dimensions are twice as large as for the collinear (unmixed) spin
3804The current SO formalism enables the possibility of several types of calculations:3827problem. Due to this, we advise to take special
3828attention to the memory needed to perform a spin-orbit calculation.
3829
3830
3831Unless explicitly advised the following type of calculation can be carried out
3832regardless of whether on-site or off-site approximation is employed:
3805\begin{itemize}3833\begin{itemize}
3806 % 3834 %
3807 \item Selfconsistent calculations for gamma point as well as for3835 \item Selfconsistent calculations for gamma point as well as for
3808 bulks~(Not yet implemented for optimizations).3836 bulks.
3809 % 3837 %
3810 \item Magnetic Anisotropy Energy~(MAE) can be easily calculated. From3838 \item Structure optimizations %% only supported by the off-site SO
3811 first principles calculations, MAE is obtained after subtract the3839 %% formalism *** Why ?
3812 total selfconsistent energy in two different orientations, usually the3840 %
3813 total energy associated with easy axis from the hard axis. In \siesta\3841 %%% *** Incompatible... \item LDA+U calculations~(See Sect.\ref{sec:lda+u} for further info).
3814 it is possible to perform several self-consistent calculations for3842 %
3815 different magnetization orientations using the specific block3843 \item Magnetic Anisotropy Energy~(MAE) can be easily
3816 \fdf{DM.InitSpin} in the fdf file. In doing so one will be able to3844 calculated. From first principles it is obtained after subtracting
3817 include the initial orientation angles of the magnetization for each3845 the total selfconsistent energy calculated for two different
3818 atom, as well as an initial value of their net magnetic moments.3846 magnetic orientations. In \siesta\ it is possible to perform
3819 % 3847 calculations with different initial magnetic orderings
3820 \item By means of Mulliken analysis, after the self-consistent3848 by means of the use of the block \fdf{DM.InitSpin} in the fdf
3849 file. In doing so one will be able to include the initial
3850 orientation angles of the magnetization for each atom, as well as
3851 an initial value of its net magnetic moments.
3852 %
3853 \item By means of Mulliken analysis, after the selfconsistent
3821 procedure, local spin and orbital moments can be calculated by means3854 procedure, local spin and orbital moments can be calculated by means
3822 of the flags \fdf{WriteMullikenPop} and \fdf{WriteOrbMom}.3855 of the flags \fdf{WriteMullikenPop} and \fdf{WriteOrbMom}.
3856 %
3823\end{itemize}3857\end{itemize}
38243858
3825Note: Due to the small SO energy value contribution to the total3859Note: Due to the small SO contribution to the total energy, the level
3826energy, the level of precision requiered to perform a proper fully3860of precision required to perform a proper fully relativistic
3827relativistic calculation during the selfconsistent process is quite3861calculation during the selfconsistent process is quite demanding. The
3828demanding. The following values must be carefully converged and3862following values must be carefully converged and checked for each
3829checked for each specific system to assure that the results are3863specific system to assure that the results are accurate enough:
3830accurate enough: \fdf{SCF.H!Tolerance} during the3864\fdf{SCF.H!Tolerance} during the selfconsistency (typically between
3831selfconsistency~(typically <10$^{-5}$eV), \fdf{ElectronicTemperature},3865$10^{-3}\,\mathrm{eV}$ -- $10^{-4}\,\mathrm{eV}$),
3832\textbf{k}-point sampling and high values of3866\fdf{ElectronicTemperature}, \textbf{k}--point sampling and high
3833\fdf{MeshCutoff}~(specifically for extended solids). In general, one3867values of \fdf{MeshCutoff}~(specifically for extended solids). In
3834can say that a good calculation will have high number of k--points,3868general, one can say that a good calculation will have high number of
3835low \fdf{ElectronicTemperature}, extremely small \fdf{SCF.H!Tolerance}3869\textbf{k}--points, low \fdf{ElectronicTemperature}, extremely small
3836and high values of \fdf{MeshCutoff}. We encourage the user to test3870\fdf{SCF.H!Tolerance} and high values of \fdf{MeshCutoff}. We
3837carefully these options for each system. An additional point to take3871encourage the user to test carefully these options for each system. An
3838into account when the spin--orbit contribution is included is the3872additional point to take into account is the mixing scheme
3839mixing scheme employed. You are encouraged to use \fdf{SCF.Mix}3873employed. You are encouraged to use \fdf{SCF.Mix:hamiltonian}
3840\fdf*{hamiltonian} instead of the density matrix, due to the fact that3874(currently is set up by default) instead of density matrix mixing,
3841the convergence speed increases considerably for the first case. In3875since it speeds up the convergence. The pseudopotentials have to be
3842addition, the pseudopotentials have to be well generated and tested3876properly generated and tested for each specific system and they have
3843for each specific system and they have to be generated in their fully3877to be in their fully relativistic form, together with the non-linear
3844relativistic form and use the non-linear core corrections.3878core corrections. Finally it is worth to mention that the
3845 3879selfconsistent convergence for some non-highly symmetric
3880magnetizations directions with respect to the physical symmetry axis
3881could still be difficult.
3882
3846\begin{fdfentry}{Spin!OrbitStrength}[real]<1.0>3883\begin{fdfentry}{Spin!OrbitStrength}[real]<1.0>
38473884
3848 It allows to vary the strength of the spin-orbit interaction from3885 It allows to vary the strength of the
3849 zero to any positive value, including the physical value. This flag3886 spin-orbit interaction from zero to any positive value. It can be
3850 is only active when \fdf{Spin} is set to \fdf*{spin-orbit}.3887 used for both the on-site and off-site SOC flavors, but only for
3888 debugging and testing purposes, as the only physical value is 1.0.
38513889
3852\end{fdfentry}3890\end{fdfentry}
38533891
3854\begin{fdflogicalF}{WriteOrbMom}3892\begin{fdflogicalF}{WriteOrbMom}
38553893
3856 If \fdftrue, a table is provided in the main output file, which3894 If \fdftrue, a table is provided in the output file that
3857 includes an estimation of the vector orbital magnetic3895 includes an estimation of the vector orbital magnetic
3858 moments, in units of the Bohr magneton, projected onto each orbital3896 moments, in units of the Bohr magneton, projected
3859 and also onto each atom. The estimation for the orbital moments is3897 onto each orbital and also onto each atom. The estimation for the
3860 based on a two-center approximation, and makes use of the Mulliken3898 orbital moments is based on a two-center approximation, and makes use
3861 population analysis.3899 of the Mulliken population analysis.
38623900
3863 If \fdf{MullikenInScf} is \fdftrue, this information is printed at3901 If \fdf{MullikenInScf} is \fdftrue, this information is printed at
3864 every scf step.3902 every scf step.
@@ -3866,6 +3904,7 @@
3866\end{fdflogicalF}3904\end{fdflogicalF}
38673905
38683906
3907
3869\subsection{The self-consistent-field loop}3908\subsection{The self-consistent-field loop}
38703909
3871\textbf{IMPORTANT NOTE: Convergence of the Kohn-Sham energy and forces}3910\textbf{IMPORTANT NOTE: Convergence of the Kohn-Sham energy and forces}
@@ -4988,7 +5027,7 @@
4988 \index{reading saved data!density matrix}5027 \index{reading saved data!density matrix}
4989 5028
4990 Instructs to read the density matrix stored in file5029 Instructs to read the density matrix stored in file
4991 \sysfile{.DM} by a previous run.5030 \sysfile{DM} by a previous run.
4992 5031
4993 \siesta\ will continue even if \sysfile*{DM} is not found.5032 \siesta\ will continue even if \sysfile*{DM} is not found.
49945033
@@ -9006,8 +9045,8 @@
9006Enable an experimental timer which is based on wall time on the master9045Enable an experimental timer which is based on wall time on the master
9007node and is aware of the tree-structure of the timed sections. At the9046node and is aware of the tree-structure of the timed sections. At the
9008end of the program, a report is generated in the output file, and a9047end of the program, a report is generated in the output file, and a
9009{\tt time.json} file in JSON format is also written. \index{JSON9048\file{time.json} file in JSON format is also written. \index{JSON
9010 timing report@{\bf JSON timing report}} This file can be used by9049 timing report@\textbf{JSON timing report}} This file can be used by
9011third-party scripts to process timing data.9050third-party scripts to process timing data.
90129051
9013 \note, if used with the PEXSI solver (see Sec.~\ref{SolverPEXSI})9052 \note, if used with the PEXSI solver (see Sec.~\ref{SolverPEXSI})
@@ -10559,9 +10598,9 @@
1055910598
10560\begin{fdflogicalF}{TDED.Saverho}10599\begin{fdflogicalF}{TDED.Saverho}
1056110600
10562If \fdftrue\ the instantaneous time-dependent density is saved to10601 If \fdftrue\ the instantaneous time-dependent density is saved to
10563\texttt{ <istep>}.\texttt{TDRho}\index{TDRho@{\bf TDRho}} after every10602 \file{<istep>.TDRho} after every \fdf{TDED.Nsaverho} number of
10564\fdf{TDED.Nsaverho} number of steps.10603 steps.
1056510604
10566\end{fdflogicalF}10605\end{fdflogicalF}
1056710606
1056810607
=== modified file 'Src/Makefile'
--- Src/Makefile 2018-04-22 13:38:14 +0000
+++ Src/Makefile 2018-04-22 14:22:29 +0000
@@ -637,7 +637,7 @@
637compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o637compute_ebs_shift.o: m_mpi_utils.o parallel.o precision.o
638compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o638compute_energies.o: atomlist.o class_SpData1D.o class_SpData2D.o dhscf.o
639compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o639compute_energies.o: files.o m_dipol.o m_energies.o m_mpi_utils.o m_ntm.o
640compute_energies.o: m_rhog.o m_spin.o precision.o siesta_geom.o640compute_energies.o: m_rhog.o m_spin.o parallel.o precision.o siesta_geom.o
641compute_energies.o: siesta_options.o sparse_matrices.o641compute_energies.o: siesta_options.o sparse_matrices.o
642compute_max_diff.o: m_mpi_utils.o precision.o642compute_max_diff.o: m_mpi_utils.o precision.o
643compute_norm.o: m_mpi_utils.o m_spin.o precision.o sparse_matrices.o643compute_norm.o: m_mpi_utils.o m_spin.o precision.o sparse_matrices.o
@@ -932,7 +932,8 @@
932m_sparsity_handling.o: class_SpData2D.o class_Sparsity.o geom_helper.o932m_sparsity_handling.o: class_SpData2D.o class_Sparsity.o geom_helper.o
933m_sparsity_handling.o: intrinsic_missing.o m_interpolate.o m_region.o933m_sparsity_handling.o: intrinsic_missing.o m_interpolate.o m_region.o
934m_sparsity_handling.o: precision.o934m_sparsity_handling.o: precision.o
935m_spin.o: alloc.o parallel.o precision.o sys.o units.o935m_spin.o: alloc.o files.o m_cite.o parallel.o precision.o siesta_options.o
936m_spin.o: sys.o units.o
936m_stress.o: precision.o937m_stress.o: precision.o
937m_supercell.o: atom_graph.o class_OrbitalDistribution.o class_SpData2D.o938m_supercell.o: atom_graph.o class_OrbitalDistribution.o class_SpData2D.o
938m_supercell.o: intrinsic_missing.o parallel.o parallelsubs.o precision.o939m_supercell.o: intrinsic_missing.o parallel.o parallelsubs.o precision.o
@@ -1134,8 +1135,9 @@
1134naefs.o: atmfuncs.o mneighb.o new_matel.o precision.o1135naefs.o: atmfuncs.o mneighb.o new_matel.o precision.o
1135new_matel.o: alloc.o errorf.o interpolation.o matel_registry.o parallel.o1136new_matel.o: alloc.o errorf.o interpolation.o matel_registry.o parallel.o
1136new_matel.o: precision.o radfft.o spher_harm.o sys.o1137new_matel.o: precision.o radfft.o spher_harm.o sys.o
1137nlefsm.o: alloc.o atm_types.o atmfuncs.o atomlist.o chemical.o mneighb.o1138nlefsm.o: alloc.o atm_types.o atmfuncs.o atomlist.o chemical.o m_spin.o
1138nlefsm.o: new_matel.o parallel.o parallelsubs.o precision.o1139nlefsm.o: mneighb.o new_matel.o parallel.o parallelsubs.o precision.o
1140nlefsm.o: siesta_options.o sparse_matrices.o
1139normalize_dm.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o1141normalize_dm.o: atomlist.o m_mpi_utils.o m_spin.o parallel.o precision.o
1140normalize_dm.o: siesta_options.o sparse_matrices.o sys.o1142normalize_dm.o: siesta_options.o sparse_matrices.o sys.o
1141obc.o: alloc.o precision.o1143obc.o: alloc.o precision.o
@@ -1305,11 +1307,12 @@
1305siesta_tddft.o: wavefunctions.o1307siesta_tddft.o: wavefunctions.o
1306sparse_matrices.o: alloc.o class_Fstack_Pair_Geometry_SpData2D.o1308sparse_matrices.o: alloc.o class_Fstack_Pair_Geometry_SpData2D.o
1307sparse_matrices.o: class_OrbitalDistribution.o class_SpData1D.o1309sparse_matrices.o: class_OrbitalDistribution.o class_SpData1D.o
1308sparse_matrices.o: class_SpData2D.o class_Sparsity.o precision.o1310sparse_matrices.o: class_SpData2D.o class_Sparsity.o m_spin.o precision.o
1309spatial.o: precision.o1311spatial.o: precision.o
1310spher_harm.o: alloc.o precision.o sys.o1312spher_harm.o: alloc.o precision.o sys.o
1311spinorbit.o: atm_types.o atmfuncs.o atmparams.o basis_types.o m_mpi_utils.o1313spinorbit.o: atm_types.o atmfuncs.o atmparams.o basis_types.o m_mpi_utils.o
1312spinorbit.o: parallel.o parallelsubs.o precision.o pseudopotential.o sys.o1314spinorbit.o: parallel.o parallelsubs.o precision.o pseudopotential.o
1315spinorbit.o: siesta_options.o sys.o
1313state_analysis.o: atomlist.o born_charge.o flook_siesta.o m_energies.o1316state_analysis.o: atomlist.o born_charge.o flook_siesta.o m_energies.o
1314state_analysis.o: m_fixed.o m_forces.o m_ntm.o m_spin.o m_stress.o1317state_analysis.o: m_fixed.o m_forces.o m_ntm.o m_spin.o m_stress.o
1315state_analysis.o: m_wallclock.o parallel.o remove_intramol_pressure.o1318state_analysis.o: m_wallclock.o parallel.o remove_intramol_pressure.o
13161319
=== modified file 'Src/atm_types.f'
--- Src/atm_types.f 2018-04-07 19:24:04 +0000
+++ Src/atm_types.f 2018-04-22 14:22:29 +0000
@@ -23,12 +23,12 @@
23 integer, parameter, public :: maxnorbs = 10023 integer, parameter, public :: maxnorbs = 100
24! Maximum number of nlm orbitals24! Maximum number of nlm orbitals
25!25!
26 integer, parameter, public :: maxn_pjnl = 1026 integer, parameter, public :: maxn_pjnl = 20
27! Maximum number of projectors (not counting different "m" copies)27! Maximum number of projectors (not counting different "m" copies)
28 integer, parameter, public :: maxn_orbnl = 20028 integer, parameter, public :: maxn_orbnl = 200
29! Maximum number of nl orbitals (not counting different "m" copies)29! Maximum number of nl orbitals (not counting different "m" copies)
30! Now very large to accommodate filteret basis sets30! Now very large to accommodate filteret basis sets
31 integer, parameter, public :: maxnprojs = 5031 integer, parameter, public :: maxnprojs = 100
32! Maximum number of nlm projectors32! Maximum number of nlm projectors
33!33!
3434
@@ -66,9 +66,11 @@
66! 1 to the total number of projectors at that l.66! 1 to the total number of projectors at that l.
67! 67!
68!68!
69 logical :: lj_projs = .false.
69 integer :: n_pjnl=0 ! num of "nl" projs70 integer :: n_pjnl=0 ! num of "nl" projs
70 integer :: lmax_projs=0 ! l cutoff for projs71 integer :: lmax_projs=0 ! l cutoff for projs
71 integer, dimension(maxn_pjnl) :: pjnl_l ! l of each nl proj72 integer, dimension(maxn_pjnl) :: pjnl_l ! l of each nl proj
73 real(dp), dimension(maxn_pjnl) :: pjnl_j ! j of each nl proj
72 integer, dimension(maxn_pjnl) :: pjnl_n ! n of each nl proj74 integer, dimension(maxn_pjnl) :: pjnl_n ! n of each nl proj
73 real(dp), dimension(maxn_pjnl)75 real(dp), dimension(maxn_pjnl)
74 $ :: pjnl_ekb ! energy of76 $ :: pjnl_ekb ! energy of
@@ -92,9 +94,10 @@
92 integer, dimension(maxnprojs) :: pj_index94 integer, dimension(maxnprojs) :: pj_index
93 integer, dimension(maxnprojs) :: pj_n95 integer, dimension(maxnprojs) :: pj_n
94 integer, dimension(maxnprojs) :: pj_l96 integer, dimension(maxnprojs) :: pj_l
97 real(dp), dimension(maxnprojs) :: pj_j
95 integer, dimension(maxnprojs) :: pj_m98 integer, dimension(maxnprojs) :: pj_m
96 integer, dimension(maxnprojs) :: pj_gindex99 integer, dimension(maxnprojs) :: pj_gindex
97!100!----------------------------
98! LDA+U Projectors101! LDA+U Projectors
99! Here we follow the scheme used for the KB projectors102! Here we follow the scheme used for the KB projectors
100! 103!
101104
=== modified file 'Src/atmfuncs.f'
--- Src/atmfuncs.f 2016-04-29 07:31:13 +0000
+++ Src/atmfuncs.f 2018-04-22 14:22:29 +0000
@@ -20,6 +20,8 @@
20 use atm_types20 use atm_types
21 use radial, only: rad_get, rad_func21 use radial, only: rad_get, rad_func
22 use spher_harm, only: rlylm22 use spher_harm, only: rlylm
23
24
2325
24 implicit none 26 implicit none
25!27!
2628
=== modified file 'Src/atmparams.f'
--- Src/atmparams.f 2016-01-25 16:00:16 +0000
+++ Src/atmparams.f 2018-04-22 14:22:29 +0000
@@ -21,7 +21,11 @@
21C INTEGER NKBMX : Maximum number of Kleinman-Bylander projectors21C INTEGER NKBMX : Maximum number of Kleinman-Bylander projectors
22C for each angular momentum22C for each angular momentum
2323
24 integer, parameter, public :: nkbmx = 2 24C For the off-site SO calculation plus semicore states
25C there will be at least 4 KBs for each l angular momentum
26C (for each l shell we have J = l +/- 1/2 )
27 integer, parameter, public :: nkbmx = 4
28
2529
26C INTEGER NSMX : Maximum number of semicore shells for each angular30C INTEGER NSMX : Maximum number of semicore shells for each angular
27C momentum present in the atom ( for normal atom nsmx=0)31C momentum present in the atom ( for normal atom nsmx=0)
2832
=== modified file 'Src/atom.F'
--- Src/atom.F 2018-01-02 09:06:31 +0000
+++ Src/atom.F 2018-04-22 14:22:29 +0000
@@ -97,7 +97,7 @@
97 . rco,lambda_in,atm_label,npolorb,semic,97 . rco,lambda_in,atm_label,npolorb,semic,
98 . nsemic,cnfigmx,charge_in,smass,basistype, 98 . nsemic,cnfigmx,charge_in,smass,basistype,
99 . ISIN,RINN,VCTE,qcoe,qyuk,qwid,99 . ISIN,RINN,VCTE,qcoe,qyuk,qwid,
100 . split_norm,filtercut_in,basp, spp)100 . split_norm,filtercut_in,basp,spp,lj_projs)
101101
102 use atm_types, only: species_info102 use atm_types, only: species_info
103 103
@@ -105,6 +105,7 @@
105105
106 type(basis_def_t), pointer :: basp106 type(basis_def_t), pointer :: basp
107 type(species_info), intent(inout) :: spp107 type(species_info), intent(inout) :: spp
108 logical, intent(in) :: lj_projs
108109
109 integer, intent(in) :: izin 110 integer, intent(in) :: izin
110! Atomic number (if IZ is negative it will be regarded as a set of 111! Atomic number (if IZ is negative it will be regarded as a set of
@@ -242,6 +243,7 @@
242 real(dp)243 real(dp)
243 . rofi(nrmax), drdi(nrmax), s(nrmax),244 . rofi(nrmax), drdi(nrmax), s(nrmax),
244 . vps(nrmax,0:lmaxd), rphi(nrmax,0:lmaxd,nsemx),245 . vps(nrmax,0:lmaxd), rphi(nrmax,0:lmaxd,nsemx),
246 . vps_u(nrmax,0:lmaxd),
245 . vlocal(nrmax), vxc(nrmax), ve(nrmax),247 . vlocal(nrmax), vxc(nrmax), ve(nrmax),
246 . rho(nrmax), chcore(nrmax), rho_PAO(nrmax), auxrho(nrmax),248 . rho(nrmax), chcore(nrmax), rho_PAO(nrmax), auxrho(nrmax),
247 . vePAO(nrmax), qPAO(0:lmaxd,nsemx), chlocal(nrmax),249 . vePAO(nrmax), qPAO(0:lmaxd,nsemx), chlocal(nrmax),
@@ -329,7 +331,7 @@
329!331!
330! Reading pseudopotentials332! Reading pseudopotentials
331! 333!
332 call read_vps(lmxo, lmxkb, nrval,a,b,rofi,drdi,s,vps,334 call read_vps(lmxo, lmxkb, nrval,a,b,rofi,drdi,s,vps,vps_u,
333 . rho, chcore, zval, chgvps, nicore, irel, icorr,basp) 335 . rho, chcore, zval, chgvps, nicore, irel, icorr,basp)
334336
335 do ir=1,nrval337 do ir=1,nrval
@@ -569,8 +571,8 @@
569! Calculation of the Kleinman-Bylander projector functions571! Calculation of the Kleinman-Bylander projector functions
570! 572!
571 call KBgen(is, a,b,rofi,drdi,s,573 call KBgen(is, a,b,rofi,drdi,s,
572 . vps, vlocal, ve, nrval, Zval, lmxkb, 574 . vps, vps_u, vlocal, ve, nrval, Zval, lmxkb,
573 . nkbl, erefkb, nkb, spp) 575 . nkbl, erefkb, nkb, spp, lj_projs)
574576
575 elseif(flting.lt.0.0d0) then 577 elseif(flting.lt.0.0d0) then
576!578!
@@ -1856,7 +1858,7 @@
18561858
18571859
1858 subroutine KBproj(ikb,rofi,drdi,vps,vlocal,nrwf,l,rphi,1860 subroutine KBproj(ikb,rofi,drdi,vps,vlocal,nrwf,l,rphi,
1859 . dkbcos,ekb,proj,nrc) 1861 . dkbcos,ekb,proj,nrc,rphi2,vii)
1860C1862C
1861C This routine calculates the Kleinman-Bylander projector1863C This routine calculates the Kleinman-Bylander projector
1862C with angular momentum l.1864C with angular momentum l.
@@ -1872,6 +1874,7 @@
1872 . rphi(*), vlocal(*)1874 . rphi(*), vlocal(*)
1873 real(dp), intent(out) :: proj(*), dkbcos, ekb1875 real(dp), intent(out) :: proj(*), dkbcos, ekb
1874 integer, intent(out) :: nrc1876 integer, intent(out) :: nrc
1877 real(dp), intent(inout) :: rphi2(:,:), vii(:)
1875C1878C
1876C Internal variables1879C Internal variables
1877C1880C
@@ -1880,8 +1883,6 @@
1880 . dnrm, vl, vphi, avgv, r, phi, dknrm,1883 . dnrm, vl, vphi, avgv, r, phi, dknrm,
1881 . dincv, rc, sum, vij(nkbmx)1884 . dincv, rc, sum, vij(nkbmx)
18821885
1883 real(dp), save :: rphi2(nrmax,nkbmx), vii(nkbmx)
1884
1885 integer ir, jkb1886 integer ir, jkb
18861887
1887 real(dp), parameter :: eps=1.0d-61888 real(dp), parameter :: eps=1.0d-6
@@ -2702,7 +2703,7 @@
27022703
2703!2704!
2704 subroutine read_vps(lmxo, lmxkb,2705 subroutine read_vps(lmxo, lmxkb,
2705 . nrval,a,b,rofi,drdi,s,vps,2706 . nrval,a,b,rofi,drdi,s,vps, vps_u,
2706 . rho, chcore, zval, chgvps,2707 . rho, chcore, zval, chgvps,
2707 . nicore, irel, icorr,basp)2708 . nicore, irel, icorr,basp)
27082709
@@ -2718,14 +2719,14 @@
2718 2719
2719 real(dp)2720 real(dp)
2720 . rofi(nrmax), drdi(nrmax), s(nrmax), vps(nrmax,0:lmaxd),2721 . rofi(nrmax), drdi(nrmax), s(nrmax), vps(nrmax,0:lmaxd),
2722 . vps_u(nrmax,0:lmaxd),
2721 . rho(nrmax), chcore(nrmax) 2723 . rho(nrmax), chcore(nrmax)
27222724
2723 real(dp)2725 real(dp)
2724 . a, b, zval2726 . a, b, zval
2725
2726 integer nrval, lmxo, lmxkb 2727 integer nrval, lmxo, lmxkb
2727
2728 character nicore*4, irel*3, icorr*22728 character nicore*4, irel*3, icorr*2
2729 integer :: nup_end
2729C2730C
2730C Internal variables2731C Internal variables
2731C2732C
@@ -2736,7 +2737,7 @@
2736 . ea, rpb, chgvps2737 . ea, rpb, chgvps
27372738
2738 integer 2739 integer
2739 . nr, nodd, lmax, linput, npotd, npotu, ndown, l, ir, i2740 . nr, nodd, lmax, linput, npotd, npotu, ndown, l, ir, i, nup
27402741
2741 character method(6)*10,text*702742 character method(6)*10,text*70
27422743
@@ -2792,12 +2793,8 @@
2792 write(6,'(7a)') 2793 write(6,'(7a)')
2793 . 'read_vps: ',method(1),(method(i),i=3,6)2794 . 'read_vps: ',method(1),(method(i),i=3,6)
2794 2795
2795C We are going to find the charge configuration2796 !Total charge density used for the pseudopotential generation
2796C used for the pseudopotential generation using the information given in
2797C the 'text' variable.
2798
2799 chgvps = vp%gen_zval2797 chgvps = vp%gen_zval
2800
2801 write(6,'(a,f10.5)') 'Total valence charge: ', chgvps2798 write(6,'(a,f10.5)') 'Total valence charge: ', chgvps
28022799
2803 if (nicore.ne.'nc ') then2800 if (nicore.ne.'nc ') then
@@ -2842,9 +2839,9 @@
2842 enddo 2839 enddo
28432840
28442841
2845! Ionic pseudopotentials (Only 'down' used)2842! Ionic pseudopotentials (down and up)
28462843
2847 do 20 ndown=1,lmax+12844 do ndown=1,lmax+1
2848 l = vp%ldown(ndown) 2845 l = vp%ldown(ndown)
2849 if (l.ne.ndown-1) then2846 if (l.ne.ndown-1) then
2850 write(6,'(a)')2847 write(6,'(a)')
@@ -2858,40 +2855,37 @@
2858 enddo2855 enddo
2859 vps(1,l) = vps(2,l) ! AG2856 vps(1,l) = vps(2,l) ! AG
28602857
2861 20 continue2858 enddo
28622859
2860 vps_u = 0.0_dp
2861 ! For backward compatibility with original OSSO branch,
2862 ! put 'keep-npotu-bug T' in fdf file
2863 ! To be removed altogether for releases
2864 if (fdf_get('keep-npotu-bug',.false.)) then
2865 nup_end = min(lmax,npotu-1)
2866 write(6,'(a)') 'atom: *** Buggy code in highest-l ' //
2867 $ 'SO component setup enabled ***'
2868 else
2869 nup_end = npotu
2870 endif
2871 do nup=1,nup_end
2872 l = vp%lup(nup)
2873 vps_u(1:nrval,l) = vp%vup(nup,1:nrval)
2874 do ir=2,nrval
2875 vps_u(ir,l)=vps_u(ir,l)/rofi(ir)
2876 enddo
2877 vps_u(1,l) = vps_u(2,l)
2878 enddo
28632879
2864! Core and valence charge density2880! Core and valence charge density
28652881
2866 chcore(1:nrval) = vp%chcore(1:nrval)2882 chcore(1:nrval) = vp%chcore(1:nrval)
2867 rho(1:nrval) = vp%chval(1:nrval)2883 rho(1:nrval) = vp%chval(1:nrval)
2868C2884
2869C Obtain an ionic-pseudopotential if core correction for Hartree
2870C potential
2871!
2872! AG: OBSOLETE, as the program will stop in this case.
2873
2874 if ((nicore.eq.'pche').or.(nicore.eq.'fche')) then
2875 call vhrtre(chcore,ve,rofi,drdi,s,nrval,a)
2876 do l=0,lmax
2877 do ir=2,nrval
2878 vps(ir,l)=vps(ir,l)+ve(ir)
2879 enddo
2880 vps(1,l) = vps(2,l) ! AG
2881 enddo
2882 endif
2883
2884 return
2885
2886 5000 continue
2887 write(6,*)
2888 . 'ERROR: You are using an old pseudopotential file.',
2889 . ' Siesta needs a newer version.'
2890 call die
2891
2892 end subroutine read_vps2885 end subroutine read_vps
2893!2886!
2894 subroutine comKB(is,a,b,rofi,proj,l,ikb,rc,ekb,nrc,spp)2887 subroutine comKB(is,a,b,rofi,proj,l,lj_projs,jk,
2888 $ ikb,rc,ekb,nrc,spp)
2895C2889C
2896C Creates the common block with all the information about the 2890C Creates the common block with all the information about the
2897C Kleinman-Bylander projectors.2891C Kleinman-Bylander projectors.
@@ -2906,6 +2900,8 @@
2906 integer, intent(in) :: l, nrc,is, ikb 2900 integer, intent(in) :: l, nrc,is, ikb
2907 real(dp), intent(in) :: rc, ekb, proj(nrmax), a, b,2901 real(dp), intent(in) :: rc, ekb, proj(nrmax), a, b,
2908 . rofi(nrmax)2902 . rofi(nrmax)
2903 logical, intent(in) :: lj_projs
2904 integer, intent(in) :: jk
2909 type(species_info), intent(inout) :: spp2905 type(species_info), intent(inout) :: spp
2910 2906
2911 character(len=40) filename2907 character(len=40) filename
@@ -2932,10 +2928,17 @@
2932 2928
2933 spp%pjnl_n(n) = ikb2929 spp%pjnl_n(n) = ikb
2934 spp%pjnl_l(n) = l2930 spp%pjnl_l(n) = l
2931 if (lj_projs) then
2932 spp%pjnl_j(n) = l + (2*jk-3)*0.5_dp ! l -/+ 1/2
2933 if (l == 0 ) spp%pjnl_j(n) = 0.5_dp ! special case: only jk=1
2934 else
2935 spp%pjnl_j(n) = 0.0_dp
2936 endif
2935 do m = -l, l2937 do m = -l, l
2936 ntot = ntot + 12938 ntot = ntot + 1
2937 spp%pj_index(ntot) = n2939 spp%pj_index(ntot) = n
2938 spp%pj_l(ntot) = l2940 spp%pj_l(ntot) = l
2941 spp%pj_j(ntot) = spp%pjnl_j(n)
2939 spp%pj_m(ntot) = m2942 spp%pj_m(ntot) = m
2940 enddo2943 enddo
2941 spp%nprojs = ntot2944 spp%nprojs = ntot
@@ -2983,8 +2986,8 @@
2983 end subroutine comkb2986 end subroutine comkb
2984!2987!
2985 subroutine KBgen(is, a,b,rofi,drdi,s, 2988 subroutine KBgen(is, a,b,rofi,drdi,s,
2986 . vps, vlocal, ve, nrval, Zval, lmxkb, 2989 . vps, vps_u, vlocal, ve, nrval, Zval, lmxkb,
2987 . nkbl, erefkb, nkb, spp)2990 . nkbl, erefkb, nkb, spp, lj_projs)
29882991
2989 use basis_specs, only: restricted_grid2992 use basis_specs, only: restricted_grid
2990 use atom_options, only: new_kb_reference_orbitals2993 use atom_options, only: new_kb_reference_orbitals
@@ -3002,28 +3005,34 @@
30023005
3003 implicit none3006 implicit none
30043007
3005 real(dp) 3008 real(dp), intent(in) ::
3006 . a, b, rofi(nrmax), vps(nrmax,0:lmaxd),3009 . a, b, rofi(nrmax), vps(nrmax,0:lmaxd), vps_u(nrmax,0:lmaxd),
3007 . drdi(nrmax), s(nrmax), ve(nrmax),vlocal(nrmax),3010 . drdi(nrmax), s(nrmax), ve(nrmax),vlocal(nrmax),
3008 . Zval, erefkb(nkbmx,0:lmaxd)3011 . Zval, erefkb(nkbmx,0:lmaxd)
30093012
3010 integer3013 integer, intent(in) ::
3011 . nrval, lmxkb, nkb, is, nkbl(0:lmaxd)3014 . nrval, lmxkb, nkb, is, nkbl(0:lmaxd)
30123015
3013 type(species_info), intent(inout) :: spp3016 type(species_info), intent(inout) :: spp
3017 real(dp), allocatable :: rphi2(:,:,:), vii(:,:)
3018 real(dp), allocatable :: rphi(:,:,:)
3019 real(dp), allocatable :: eref(:,:)
3020
3021 logical, intent(in) :: lj_projs
3014C3022C
3015C Internal variables3023C Internal variables
3016C3024C
3017 integer 3025 integer
3018 . l,nprin, nnodes, ighost, nrwf, ikb, ir,3026 . l,nprin, nnodes, ighost, nrwf, ikb, ir,
3019 . nrc, nrlimit, n_pjnl, nkbs_tot3027 . nrc, nrlimit, n_pjnl, nkbs_tot, jk, nj
3020 real(dp)3028 real(dp) :: rc, dkbcos, ekb
3021 . rc(nkbmx,0:lmaxd), dkbcos(nkbmx,0:lmaxd),
3022 . ekb(nkbmx,0:lmaxd)
3023 3029
3024 real(dp)3030 real(dp)
3025 . rphi(nrmax,nkbmx), rmax, dnrm, 3031 . rmax, dnrm,
3026 . proj(nrmax)3032 . proj(nrmax), vp(nrmax)
3033
3034 character(len=2) :: jstr
3035 logical :: multiple_projectors
3027 3036
3028C The atomic wavefunctions and/or its energy derivatives are3037C The atomic wavefunctions and/or its energy derivatives are
3029C calculated only inside a sphere of radius Rmax. To define the3038C calculated only inside a sphere of radius Rmax. To define the
@@ -3056,13 +3065,20 @@
30563065
3057 spp%lmax_projs = lmxkb3066 spp%lmax_projs = lmxkb
3058 3067
3059 ! Generalize this for lj projectors
3060 nkbs_tot = 03068 nkbs_tot = 0
3061 n_pjnl = 03069 n_pjnl = 0
3062 do l = 0, lmxkb3070 do l = 0, lmxkb
3063 n_pjnl = n_pjnl + nkbl(l)3071 do ikb = 1, nkbl(l)
3064 nkbs_tot = nkbs_tot + nkbl(l)*(2*l+1)3072 n_pjnl = n_pjnl + 1
3073 nkbs_tot = nkbs_tot + (2*l+1)
3074 if (lj_projs .and. l>0) then ! j=l+1/2 and j=l-1/2 shells
3075 n_pjnl = n_pjnl + 1
3076 nkbs_tot = nkbs_tot + (2*l+1)
3077 endif
3078 enddo
3065 enddo3079 enddo
3080
3081 spp%lj_projs = lj_projs
3066 3082
3067 ! Eventually will make the arrays allocatable3083 ! Eventually will make the arrays allocatable
3068 if (n_pjnl > maxn_pjnl) then3084 if (n_pjnl > maxn_pjnl) then
@@ -3076,88 +3092,128 @@
3076 ! zero out for build-up in comkb3092 ! zero out for build-up in comkb
3077 spp%n_pjnl = 0 3093 spp%n_pjnl = 0
3078 spp%nprojs = 03094 spp%nprojs = 0
3095
3096 write(6,'(/,a)')'KBgen: Kleinman-Bylander projectors: '
3097
3098 multiple_projectors = .false.
3099
3100 if (lj_projs) then
3101 nj = 2
3102 else
3103 nj = 1
3104 endif
3079 3105
3106 ! Some output related to ghosts might be changed
3107 ! Note ordering of projectors
3108 ! Independent projector stacks for different j's
3109 allocate (rphi2(nrmax,nkbmx,nj), vii(nkbmx,nj))
3110 ! For the derivative option, we need a previous projector
3111 ! and the previous reference energy
3112 allocate (rphi(nrmax,nkbmx,nj))
3113 allocate (eref(nkbmx,nj))
3080 do l=0,lmxkb3114 do l=0,lmxkb
3081 do ir=1,nrmax3115 rphi(:,:,:) = 0.0_dp
3082 do ikb=1,nkbmx
3083 rphi(ir,ikb)=0.0d0
3084 enddo
3085 proj(ir)=0.0d0
3086 enddo
3087 do ikb= 1, nkbl(l)3116 do ikb= 1, nkbl(l)
3088C3117 do jk = 1, nj ! j-, j+
3089C Atomic wavefunctions and eigenvalues3118
3090C for the construction of the KB projectors3119 if (jk == 2 .and. l==0) CYCLE ! only one proj for l=0
3091C3120 if (lj_projs .and. l>0 ) then
3092C If the reference energies have not been specifed, the eigenstates3121 ! Set up the appropriate potential and label
3093C with the condition of being zero at r(nrval) will be used.3122 if (jk == 1) then
3094C 3123 ! V(l-j/2) = Vdn - (l+1)/2 Vup = Vion - (l+1)/2 Vso
3124 vp(:) = vps(:,l) - 0.5_dp*(l+1)*vps_u(:,l)
3125 jstr = 'j-'
3126 else
3127 ! V(l+1/2) = Vdn + l/2 Vup = Vion + l/2 Vso
3128 vp(:) = vps(:,l) + 0.5_dp*l*vps_u(:,l)
3129 jstr = 'j+'
3130 endif
3131 else
3132 vp(:) = vps(:,l)
3133 jstr = ' '
3134 endif
3135 proj(:) = 0.0_dp
3136
3137! Atomic wavefunctions and eigenvalues
3138! for the construction of the KB projectors
3139
3140 ! We use the same user-entered reference energies for both j's
3141
3095 if (erefkb(ikb,l).ge.1.0d3) then 3142 if (erefkb(ikb,l).ge.1.0d3) then
3143 ! If the reference energies have not been specifed, the
3144 ! eigenstates with the condition of being zero at r(nrval)
3145 ! will be used.
3096 nnodes=ikb3146 nnodes=ikb
3097 nprin=l+13147 nprin=l+1
30983148 ! use eref to avoid overwriting erefkb(,) for next j
3099 call schro_eq(Zval,rofi,vps(1,l),ve,s,drdi,3149 call schro_eq(Zval,rofi,vp,ve,s,drdi,
3100 . nrlimit,l,a,b,nnodes,nprin,3150 . nrlimit,l,a,b,nnodes,nprin,
3101 . erefkb(ikb,l),rphi(1,ikb)) 3151 . eref(ikb,jk),rphi(1,ikb,jk))
3102C Normalization of the eigenstates inside a sphere of radius Rmax3152C Normalization of the eigenstates inside a sphere of radius Rmax
3103 dnrm=0.0d03153 dnrm=0.0d0
3104 do ir=1,nrwf3154 do ir=1,nrwf
3105 dnrm=dnrm+drdi(ir)*rphi(ir,ikb)**23155 dnrm=dnrm+drdi(ir)*rphi(ir,ikb,jk)**2
3106 enddo 3156 enddo
3107 dnrm=sqrt(dnrm)3157 dnrm=sqrt(dnrm)
3108 do ir=1,nrwf3158 do ir=1,nrwf
3109 rphi(ir,ikb)=rphi(ir,ikb)/dnrm3159 rphi(ir,ikb,jk)=rphi(ir,ikb,jk)/dnrm
3110 enddo 3160 enddo
3111C3161C
3112 elseif((erefkb(ikb,l).le.-1.0d3).and.3162 elseif((erefkb(ikb,l).le.-1.0d3).and.
3113 . (ikb.gt.1) ) then 3163 . (ikb.gt.1) ) then
3114C If the energy is specified to be 1000 Ry, the energy derivative3164 ! If the energy is specified to be 1000 Ry, the energy
3115C of the previous wavefunction will be used3165 ! derivative of the previous wavefunction will be used
3116C3166 call energ_deriv(a,rofi,rphi(1,ikb-1,jk),vp(1),
3117 call energ_deriv(a,rofi,rphi(1,ikb-1),vps(1,l),3167 . ve,drdi,nrwf,l,eref(ikb-1,jk),
3118 . ve,drdi,nrwf,l,erefkb(ikb-1,l),3168 . rphi(1,ikb,jk),nrval)
3119 . rphi(1,ikb),nrval)3169 eref(ikb,jk)=0.0_dp
3120 erefkb(ikb,l)=0.0d03170
3121C
3122 else 3171 else
3123C If the reference energies have been specified, we just use them3172 ! If the reference energies have been specified, we just
3124C3173 ! use them
3125 call rphi_vs_e(a,b,rofi,vps(1,l),3174 call rphi_vs_e(a,b,rofi,vp(1),
3126 . ve,nrval,l,erefkb(ikb,l),3175 . ve,nrval,l,erefkb(ikb,l),
3127 . rphi(1,ikb),Rmax)3176 . rphi(1,ikb,jk),Rmax)
3128C3177 eref(ikb,jk) = erefkb(ikb,l)
3129 endif 3178 endif
3130C3179
3131C Ghost analysis3180 ! Ghost analysis
3132C 3181
3133 if (nkbl(l).eq.1) then3182 if (nkbl(l).eq.1) then
3134 call ghost(Zval,rofi,vps(:,l),vlocal,3183 call ghost(Zval,rofi,vp(:),vlocal,
3135 . ve,s,drdi,nrlimit,l,a,b,nrwf,3184 . ve,s,drdi,nrlimit,l,a,b,nrwf,
3136 . erefkb(ikb,l),rphi(:,ikb),ighost)3185 . eref(ikb,jk),rphi(:,ikb,jk),ighost)
3137 else 3186 else
3138 if (ikb.eq.1)3187 multiple_projectors = .true.
3139 . write(6,'(a,i3,/a)')
3140 . 'KBgen: More than one KB projector for l=',l,
3141 . 'KBgen: ghost states analysis will be not performed'
3142 endif3188 endif
3143C3189
3144C KB Projectors3190 ! The projector stack and vii are passed as arguments
3145C3191 ! to enable the needed loop ordering
3146 call KBproj(ikb,rofi,drdi,vps(1,l),vlocal,nrwf,l,3192 call KBproj(ikb,rofi,drdi,vp,vlocal,nrwf,l,
3147 . rphi(1,ikb),dkbcos(ikb,l),ekb(ikb,l),proj,nrc)3193 . rphi(1,ikb,jk),dkbcos,ekb,proj,nrc,
31483194 . rphi2(:,:,jk),vii(:,jk))
3149C3195
3150 rc(ikb,l)=rofi(nrc)3196 rc = rofi(nrc)
3151C3197
3152C Common block with the information about the KB projectors3198 ! Store KB projectors in data structure
3153C3199
3154 call comKB(is,a,b,rofi,proj,3200 call comKB(is,a,b,rofi,proj,l,lj_projs,jk,
3155 . l,ikb,rc(ikb,l),ekb(ikb,l),nrc, spp)3201 . ikb,rc,ekb,nrc, spp)
3156C3202
31573203 write(6,'(a2,1x,a,i2,4(3x,a,f10.6))') jstr,
3158 enddo 3204 . 'l=',l, 'rc=',rc, 'el=',eref(ikb,jk),
3159 enddo 3205 . 'Ekb=',ekb,'kbcos=',dkbcos
3206
3207 enddo ! jk
3208 enddo ! ikb:1,nkbl
3209 enddo ! l
3210 deallocate(rphi,rphi2,vii,eref)
3160 3211
3212 if (multiple_projectors) then
3213 write(6,'(a,/a)')
3214 . 'KBgen: More than one KB projector for some l shell(s)',
3215 . 'KBgen: ghost-state analysis will not be performed'
3216 endif
3161 if (ighost.eq.1) then3217 if (ighost.eq.1) then
3162 write(6,"(2a)")'KBgen: WARNING: ',3218 write(6,"(2a)")'KBgen: WARNING: ',
3163 . 'Ghost states have been detected'3219 . 'Ghost states have been detected'
@@ -3169,34 +3225,14 @@
3169 write(6,"(a)") " KBgen: *** Warning Ignored by User"3225 write(6,"(a)") " KBgen: *** Warning Ignored by User"
3170 ighost = 03226 ighost = 0
3171 else3227 else
3172 call die3228 call die("Ghost states detected")
3173 endif3229 endif
3174 endif3230 endif
31753231
3176 write(6,'(/,a)')'KBgen: Kleinman-Bylander projectors: '3232 write(6,'(/,a, i4)')
3177 do l=0,lmxkb3233 .'KBgen: Total number of Kleinman-Bylander projectors: ',
3178 do ikb=1, nkbl(l)3234 $ spp%nprojs
3179 write(6,'(3x,a,i2,4(3x,a,f10.6))')3235
3180 . 'l=',l, 'rc=',rc(ikb,l), 'el=',erefkb(ikb,l),
3181 . 'Ekb=',ekb(ikb,l),'kbcos=',dkbcos(ikb,l)
3182 enddo
3183 enddo
3184C
3185C Total number of Kleinman-Bylander projectors
3186C
3187 nkb=0
3188 do l=0,lmxkb
3189 do ikb=1,nkbl(l)
3190 nkb=nkb+(2*l+1)
3191 enddo
3192 enddo
3193 write(6,'(/,a, i4)')
3194 .'KBgen: Total number of Kleinman-Bylander projectors: ', nkb
3195 if (nkb /= spp%nprojs) then
3196 print *, "spp%nprojs: ", spp%nprojs
3197 call die("Mismatch nkb spp%nprojs")
3198 endif
3199C
3200 end subroutine KBgen3236 end subroutine KBgen
3201!3237!
3202 subroutine Basis_gen(Zval,is, iz, a,b,rofi,drdi,s,3238 subroutine Basis_gen(Zval,is, iz, a,b,rofi,drdi,s,
32033239
=== modified file 'Src/bands.F'
--- Src/bands.F 2017-10-10 19:27:53 +0000
+++ Src/bands.F 2018-04-22 14:22:29 +0000
@@ -366,7 +366,7 @@
366 use atmfuncs, only : symfio, cnfigfio, labelfis, nofis366 use atmfuncs, only : symfio, cnfigfio, labelfis, nofis
367 use writewave, only : wfs_filename367 use writewave, only : wfs_filename
368368
369 use m_spin, only: NoMagn, SPpol, NonCol, SpOrb369 use m_spin, only: spin
370370
371 use m_diag_option, only: ParallelOverK, Serial371 use m_diag_option, only: ParallelOverK, Serial
372 use m_diag, only: diag_init372 use m_diag, only: diag_init
@@ -459,7 +459,7 @@
459 endif459 endif
460460
461C Find the band energies461C Find the band energies
462 if (NoMagn .or. SPpol) then462 if ( spin%none .or. spin%Col ) then
463C fixspin and qs are not used in diagk, since getD=.false. ...463C fixspin and qs are not used in diagk, since getD=.false. ...
464 qs(1) = 0.0_dp464 qs(1) = 0.0_dp
465 qs(2) = 0.0_dp465 qs(2) = 0.0_dp
@@ -488,7 +488,7 @@
488 ParallelOverK = SaveParallelOverK488 ParallelOverK = SaveParallelOverK
489 if ( ParallelOverK ) Serial = .true.489 if ( ParallelOverK ) Serial = .true.
490490
491 elseif ( NonCol ) then491 elseif ( spin%NCol ) then
492 if (getPSI) then492 if (getPSI) then
493 if (node==0) then493 if (node==0) then
494 write(6,*) "No WFS for non-colinear spin, yet..."494 write(6,*) "No WFS for non-colinear spin, yet..."
@@ -503,7 +503,7 @@
503 . Haux, Saux, psi, Haux, Saux, aux,503 . Haux, Saux, psi, Haux, Saux, aux,
504 . no_u, occtol, 1, no_u )504 . no_u, occtol, 1, no_u )
505505
506 elseif ( SpOrb ) then506 elseif ( spin%SO ) then
507 if (getPSI) then507 if (getPSI) then
508 if (node==0) then508 if (node==0) then
509 write(6,*) "No WFS for spin-orbit, yet..."509 write(6,*) "No WFS for spin-orbit, yet..."
510510
=== modified file 'Src/basis_io.F'
--- Src/basis_io.F 2017-12-22 10:26:20 +0000
+++ Src/basis_io.F 2018-04-22 14:22:29 +0000
@@ -401,8 +401,14 @@
401! KBs401! KBs
402 read(lun,*)402 read(lun,*)
403 do i=1,spp%n_pjnl403 do i=1,spp%n_pjnl
404 read(lun,*)404 if (spp%lj_projs) then
405 read(lun,*)
406 $ spp%pjnl_l(i), spp%pjnl_j(i), spp%pjnl_n(i),
407 $ spp%pjnl_ekb(i)
408 else
409 read(lun,*)
405 $ spp%pjnl_l(i), spp%pjnl_n(i), spp%pjnl_ekb(i)410 $ spp%pjnl_l(i), spp%pjnl_n(i), spp%pjnl_ekb(i)
411 endif
406 call radial_read_ascii(spp%pjnl(i),lun,412 call radial_read_ascii(spp%pjnl(i),lun,
407 $ yp1=0.0_dp,ypn=huge(1.0_dp))413 $ yp1=0.0_dp,ypn=huge(1.0_dp))
408 enddo414 enddo
@@ -417,6 +423,7 @@
417 nk = nk+1423 nk = nk+1
418 spp%pj_n(nk) = spp%pjnl_n(i)424 spp%pj_n(nk) = spp%pjnl_n(i)
419 spp%pj_l(nk) = spp%pjnl_l(i)425 spp%pj_l(nk) = spp%pjnl_l(i)
426 spp%pj_j(nk) = spp%pjnl_j(i)
420 spp%pj_m(nk) = m427 spp%pj_m(nk) = m
421 spp%pj_index(nk) = i428 spp%pj_index(nk) = i
422 enddo429 enddo
@@ -450,6 +457,7 @@
450 integer, intent(in) :: unit457 integer, intent(in) :: unit
451 458
452 character(len=78) line459 character(len=78) line
460 integer :: iostat
453461
454 read(unit,'(a)') line462 read(unit,'(a)') line
455 if (trim(line) .eq. '<preamble>') then463 if (trim(line) .eq. '<preamble>') then
@@ -465,7 +473,12 @@
465 read(unit,*) p%mass473 read(unit,*) p%mass
466 read(unit,*) p%self_energy474 read(unit,*) p%self_energy
467 read(unit,*) p%lmax_basis, p%n_orbnl475 read(unit,*) p%lmax_basis, p%n_orbnl
468 read(unit,*) p%lmax_projs, p%n_pjnl476 read(unit,fmt=*,iostat=iostat) p%lmax_projs, p%n_pjnl, p%lj_projs
477 if (iostat /=0 ) then
478 backspace(unit)
479 read(unit,*) p%lmax_projs, p%n_pjnl
480 p%lj_projs = .false.
481 endif
469482
470 allocate(p%orbnl(p%n_orbnl))483 allocate(p%orbnl(p%n_orbnl))
471 allocate(p%pjnl(p%n_pjnl))484 allocate(p%pjnl(p%n_pjnl))
@@ -817,9 +830,16 @@
817 do i=1,spp%n_pjnl830 do i=1,spp%n_pjnl
818 zeta = spp%pjnl_n(i)831 zeta = spp%pjnl_n(i)
819 l = spp%pjnl_l(i)832 l = spp%pjnl_l(i)
820 write(lun,'(2i3,f22.16,2x,a)')833 if (spp%lj_projs) then
834 write(lun,'(i3,f4.1,i3,f22.16,2x,a)')
835 $ spp%pjnl_l(i), spp%pjnl_j(i), spp%pjnl_n(i),
836 $ spp%pjnl_ekb(i),
837 $ " #kb l, j, n (sequence number), Reference energy"
838 else
839 write(lun,'(2i3,f22.16,2x,a)')
821 $ spp%pjnl_l(i), spp%pjnl_n(i), spp%pjnl_ekb(i),840 $ spp%pjnl_l(i), spp%pjnl_n(i), spp%pjnl_ekb(i),
822 $ " #kb l, n (sequence number), Reference energy"841 $ " #kb l, n (sequence number), Reference energy"
842 endif
823 call radial_dump_ascii(spp%pjnl(i),lun)843 call radial_dump_ascii(spp%pjnl(i),lun)
824844
825 if (write_ion_plot_files) then845 if (write_ion_plot_files) then
@@ -949,8 +969,14 @@
949 write(unit,'(g22.12,4x,a)') p%self_energy, "# Self energy "969 write(unit,'(g22.12,4x,a)') p%self_energy, "# Self energy "
950 write(unit,'(2i4,22x,a)') p%lmax_basis, p%n_orbnl,970 write(unit,'(2i4,22x,a)') p%lmax_basis, p%n_orbnl,
951 $ "# Lmax for basis, no. of nl orbitals "971 $ "# Lmax for basis, no. of nl orbitals "
952 write(unit,'(2i4,22x,a)') p%lmax_projs, p%n_pjnl,972 if (p%lj_projs) then
953 $ "# Lmax for projectors, no. of nl KB projectors "973 write(unit,'(2i4,1x,l1,20x,a)') p%lmax_projs, p%n_pjnl,
974 $ p%lj_projs,
975 $ "# Lmax for projectors, no. of nl KB projectors, LJ projs?"
976 else
977 write(unit,'(2i4,22x,a)') p%lmax_projs, p%n_pjnl,
978 $ "# Lmax for projectors, no. of nl KB projectors"
979 endif
954980
955 end subroutine write_header981 end subroutine write_header
956982
957983
=== modified file 'Src/broadcast_basis.F'
--- Src/broadcast_basis.F 2016-06-28 05:57:03 +0000
+++ Src/broadcast_basis.F 2018-04-22 14:22:29 +0000
@@ -104,10 +104,14 @@
104 $ 0,MPI_Comm_World,MPIerror)104 $ 0,MPI_Comm_World,MPIerror)
105 call MPI_Bcast(spp%lmax_projs,1,MPI_integer,105 call MPI_Bcast(spp%lmax_projs,1,MPI_integer,
106 $ 0,MPI_Comm_World,MPIerror)106 $ 0,MPI_Comm_World,MPIerror)
107 call MPI_Bcast(spp%lj_projs,1,MPI_logical,
108 $ 0,MPI_Comm_World,MPIerror)
107 call MPI_Bcast(spp%pjnl_l,maxn_pjnl,MPI_integer,109 call MPI_Bcast(spp%pjnl_l,maxn_pjnl,MPI_integer,
108 $ 0,MPI_Comm_World,MPIerror)110 $ 0,MPI_Comm_World,MPIerror)
109 call MPI_Bcast(spp%pjnl_n,maxn_pjnl,MPI_integer,111 call MPI_Bcast(spp%pjnl_n,maxn_pjnl,MPI_integer,
110 $ 0,MPI_Comm_World,MPIerror)112 $ 0,MPI_Comm_World,MPIerror)
113 call MPI_Bcast(spp%pjnl_j,maxn_pjnl,MPI_double_precision,
114 $ 0,MPI_Comm_World,MPIerror)
111 call MPI_Bcast(spp%pjnl_ekb,maxn_pjnl,MPI_double_precision,115 call MPI_Bcast(spp%pjnl_ekb,maxn_pjnl,MPI_double_precision,
112 $ 0,MPI_Comm_World,MPIerror)116 $ 0,MPI_Comm_World,MPIerror)
113117
@@ -134,6 +138,8 @@
134 $ 0,MPI_Comm_World,MPIerror)138 $ 0,MPI_Comm_World,MPIerror)
135 call MPI_Bcast(spp%pj_l,maxnprojs,MPI_integer,139 call MPI_Bcast(spp%pj_l,maxnprojs,MPI_integer,
136 $ 0,MPI_Comm_World,MPIerror)140 $ 0,MPI_Comm_World,MPIerror)
141 call MPI_Bcast(spp%pj_j,maxnprojs,MPI_double_precision,
142 $ 0,MPI_Comm_World,MPIerror)
137 call MPI_Bcast(spp%pj_m,maxnprojs,MPI_integer,143 call MPI_Bcast(spp%pj_m,maxnprojs,MPI_integer,
138 $ 0,MPI_Comm_World,MPIerror)144 $ 0,MPI_Comm_World,MPIerror)
139145
140146
=== modified file 'Src/compute_energies.F90'
--- Src/compute_energies.F90 2017-12-21 15:49:49 +0000
+++ Src/compute_energies.F90 2018-04-22 14:22:29 +0000
@@ -47,8 +47,11 @@
47 lastkb, no_s, rmaxv, indxua, iphorb, lasto, &47 lastkb, no_s, rmaxv, indxua, iphorb, lasto, &
48 rmaxo, no_l48 rmaxo, no_l
49 use m_ntm, only: ntm49 use m_ntm, only: ntm
50 use m_spin, only: NoMagn, SPpol, NonCol, SpOrb 50
51 use m_spin, only: nspin, h_spin_dim, spinor_dim51 use m_spin, only: spin
52 use sparse_matrices, only: H0_offsiteSO
53 use parallel, only: IONode
54
52 use m_dipol, only: dipol55 use m_dipol, only: dipol
53 use siesta_geom, only: na_u, na_s, xa, isa56 use siesta_geom, only: na_u, na_s, xa, isa
54 use m_rhog, only: rhog57 use m_rhog, only: rhog
@@ -58,22 +61,20 @@
5861
59 integer, intent(in) :: iscf62 integer, intent(in) :: iscf
6063
61 integer :: ihmat, ifa, istr, ispin, io64 integer :: ispin, io
62#ifdef MPI65#ifdef MPI
63 real(dp) :: buffer166 real(dp) :: buffer1
64#endif67#endif
6568
66 real(dp) :: const
67 real(dp) :: dummy_stress(3,3), dummy_fa(1,1)
68 real(dp) :: dummy_E, g2max, dummy_H(1,1)
69 logical :: mixDM69 logical :: mixDM
7070
71
71 mixDM = (.not. (mixH .or. mix_charge))72 mixDM = (.not. (mixH .or. mix_charge))
7273
73! Compute the band-structure energy74! Compute the band-structure energy
7475
75 call compute_EBS()76 call compute_EBS()
76 77
77 ! These energies were calculated in the latest call to78 ! These energies were calculated in the latest call to
78 ! setup_hamiltonian, using as ingredient D_in 79 ! setup_hamiltonian, using as ingredient D_in
7980
@@ -126,36 +127,104 @@
126127
127 subroutine compute_EBS()128 subroutine compute_EBS()
128129
130 real(dp) :: Ebs_SO(4)
131 complex(dp) :: Ebs_Daux(2,2), Ebs_Haux(2,2)
132
133 integer :: i, j, ind
134
129 Ebs = 0.0_dp135 Ebs = 0.0_dp
130! const factor takes into account that there are two nondiagonal136
131! elements in non-collinear spin density matrix, stored as137! Modifed for Off-Site Spin-orbit coupling by R. Cuadrado, Feb. 2018
132! ispin=1 => D11; ispin=2 => D22, ispin=3 => Real(D12);138!
133! ispin=4 => Imag(D12)139!*****************************************************************************
134140! Note about Ebs and E_Harris calculation for the Spin-Orbit:
135 if ( SpOrb ) then141!*****************************************************************************
136 do io = 1,maxnh142!
137 Ebs = Ebs + H(io,1) * ( Dscf(io,1) ) &143! E_bs and E_Harris are calculated by means of the following
138 + H(io,2) * ( Dscf(io,2) ) &144! complex matrix multiplication:
139 + H(io,3) * ( Dscf(io,7) ) &145!
140 + H(io,4) * ( Dscf(io,8) ) &146! E_bs = Re { Tr[ H * DM ] }
141 - H(io,5) * ( Dscf(io,5) ) &147! E_Harris = Re { Tr[ H * (DM-DM_old) ] }
142 - H(io,6) * ( Dscf(io,6) ) &148!
143 + H(io,7) * ( Dscf(io,3) ) &149! In the following: DM/H(1,1) --> up/up <--> uu
144 + H(io,8) * ( Dscf(io,4) )150! DM/H(2,2) --> down/down <--> dd
151! DM/H(1,2) --> up/down <--> ud
152! DM/H(2,1) --> down/up <--> du
153!
154! Using DM/H components, E_bs would be:
155!
156! E_bs(1)=Re{sum_ij(H_ij(1,1)*D_ji(1,1))}=Re{sum_ij(H_ij^uu*(DM_ij^uu)^*)}
157! E_bs(2)=Re{sum_ij(H_ij(2,2)*D_ji(2,2))}=Re{sum_ij(H_ij^dd*(DM_ij^dd)^*)}
158! E_bs(3)=Re{sum_ij(H_ij(1,2)*D_ji(2,1))}=Re{sum_ij(H_ij^ud*(DM_ij^ud)^*)}
159! E_bs(4)=Re{sum_ij(H_ij(2,1)*D_ji(1,2))}=Re{sum_ij(H_ij^du*(DM_ij^du)^*)}
160!
161! Where:
162!
163! DM_ij^uu = (DM_ji^uu)^*
164! DM_ij^dd = (DM_ji^dd)^*
165! DM_ij^ud = (DM_ij^du)^*
166! DM_ij^du = (DM_ij^ud)^*
167!
168! Ebs_Haux and Ebs_Daux ARE NOT the dense matrix that appear in
169! diag3g/3k, they are just two complex numbers (per each io index) used
170! as an artifact to multiply the elements of the H/DM matrices in a such
171! way that the result gives Re{Tr[H*DM]}. For example,
172!
173! H_12(1,1)*DM_21(1,1) <==> Re{ [H_12(1)+iH_12(5)]*[DM_21(1)+iDM_21(5)] } =
174! H_12(1)*DM_21(1) - H_12(5)*DM_21(5) =
175! H_12(1)*DM_12(1) + H_12(5)*DM_12(5)
176!
177! H_12(1,2)*DM_21(2,1) <==> Re{ [H_12(3)+iH_12(4)]*[DM_21(7)+iDM_21(8)] } =
178! H_12(3)*DM_21(7) - H_12(4)*DM_21(8) =
179! H_12(3)*DM_12(3) + H_12(4)*DM_12(4)
180!
181! Since DM_21(2,1) = [DM_12(1,2)]^*
182!
183! Same comments are valid for the E_Harris calculation.
184!
185!*****************************************************************************
186!
187 if ( spin%SO ) then
188
189 Ebs_SO = 0.0_dp
190 Ebs_Daux = dcmplx(0.0_dp, 0.0_dp)
191 Ebs_Haux = dcmplx(0.0_dp, 0.0_dp)
192
193 do io = 1, maxnh
194
195 Ebs_Haux(1,1) = dcmplx(H(io,1),H(io,5))
196 Ebs_Haux(2,2) = dcmplx(H(io,2),H(io,6))
197 Ebs_Haux(1,2) = dcmplx(H(io,3),-H(io,4))
198 Ebs_Haux(2,1) = dcmplx(H(io,7),H(io,8))
199
200 Ebs_Daux(1,1) = dcmplx(Dscf(io,1),Dscf(io,5))
201 Ebs_Daux(2,2) = dcmplx(Dscf(io,2),Dscf(io,6))
202 Ebs_Daux(1,2) = dcmplx(Dscf(io,3),-Dscf(io,4))
203 Ebs_Daux(2,1) = dcmplx(Dscf(io,7),Dscf(io,8))
204
205
206 Ebs_SO(1) = Ebs_SO(1) + real( Ebs_Haux(1,1)*dconjg(Ebs_Daux(1,1)) )
207 Ebs_SO(2) = Ebs_SO(2) + real( Ebs_Haux(2,2)*dconjg(Ebs_Daux(2,2)) )
208 Ebs_SO(3) = Ebs_SO(3) + real( Ebs_Haux(1,2)*dconjg(Ebs_Daux(1,2)) )
209 Ebs_SO(4) = Ebs_SO(4) + real( Ebs_Haux(2,1)*dconjg(Ebs_Daux(2,1)) )
210
145 enddo211 enddo
146 else if ( NonCol ) then212
213 Ebs = sum ( Ebs_SO )
214
215 else if ( spin%NCol ) then
147 do io = 1,maxnh216 do io = 1,maxnh
148 Ebs = Ebs + H(io,1) * ( Dscf(io,1) ) &217 Ebs = Ebs + H(io,1) * ( Dscf(io,1) ) &
149 + H(io,2) * ( Dscf(io,2) ) &218 + H(io,2) * ( Dscf(io,2) ) &
150 + 2.0_dp * H(io,3) * ( Dscf(io,3) ) &219 + 2.0_dp * H(io,3) * ( Dscf(io,3) ) &
151 + 2.0_dp * H(io,4) * ( Dscf(io,4) )220 + 2.0_dp * H(io,4) * ( Dscf(io,4) )
152 enddo221 enddo
153 else if ( SPpol ) then222 else if ( spin%Col ) then
154 do io = 1,maxnh223 do io = 1,maxnh
155 Ebs = Ebs + H(io,1) * Dscf(io,1) &224 Ebs = Ebs + H(io,1) * Dscf(io,1) &
156 + H(io,2) * Dscf(io,2)225 + H(io,2) * Dscf(io,2)
157 enddo226 enddo
158 else if ( NoMagn ) then227 else if ( spin%none ) then
159 do io = 1,maxnh228 do io = 1,maxnh
160 Ebs = Ebs + H(io,1) * Dscf(io,1)229 Ebs = Ebs + H(io,1) * Dscf(io,1)
161 enddo230 enddo
@@ -170,36 +239,65 @@
170239
171 subroutine compute_DEharr()240 subroutine compute_DEharr()
172241
242 real(dp) :: DEharr_SO(4)
243 complex(dp) :: DEharr_Daux(2,2), DEharr_Haux(2,2), DEharr_Daux_old(2,2)
244
173 DEharr = 0.0_dp245 DEharr = 0.0_dp
174 ! const factor takes into account that there are two nondiagonal246
175 ! elements in non-collinear spin density matrix, stored as247 if ( spin%SO ) then
176 ! ispin=1 => D11; ispin=2 => D22, ispin=3 => Real(D12);248
177 ! ispin=4 => Imag(D12)249 DEharr_SO = 0.0_dp
178250 DEharr_Daux = dcmplx(0.0_dp, 0.0_dp)
179 if ( SpOrb ) then251 DEharr_Daux_old = dcmplx(0.0_dp, 0.0_dp)
180 do io = 1,maxnh252 DEharr_Haux = dcmplx(0.0_dp, 0.0_dp)
181 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) &253
182 + H(io,2) * ( Dscf(io,2) - Dold(io,2) ) &254 do io = 1, maxnh
183 + H(io,3) * ( Dscf(io,7) - Dold(io,7) ) &255
184 + H(io,4) * ( Dscf(io,8) - Dold(io,8) ) &256 DEharr_Haux(1,1) = dcmplx( H(io,1),H(io,5) )
185 - H(io,5) * ( Dscf(io,5) - Dold(io,5) ) &257 DEharr_Haux(2,2) = dcmplx( H(io,2),H(io,6) )
186 - H(io,6) * ( Dscf(io,6) - Dold(io,6) ) &258 DEharr_Haux(1,2) = dcmplx( H(io,3),H(io,4) ) ! more clear: -4 here...
187 + H(io,7) * ( Dscf(io,3) - Dold(io,3) ) &259 DEharr_Haux(2,1) = dcmplx( H(io,7),H(io,8) )
188 + H(io,8) * ( Dscf(io,4) - Dold(io,4) )260
189 enddo261 DEharr_Daux(1,1) = dcmplx( Dscf(io,1),Dscf(io,5) )
190 else if ( NonCol ) then262 DEharr_Daux(2,2) = dcmplx( Dscf(io,2),Dscf(io,6) )
263 DEharr_Daux(1,2) = dcmplx( Dscf(io,3),Dscf(io,4) ) ! ... and -4 here, as in Ebs
264 DEharr_Daux(2,1) = dcmplx( Dscf(io,7),Dscf(io,8) )
265
266 DEharr_Daux_old(1,1) = dcmplx( Dold(io,1),Dold(io,5) )
267 DEharr_Daux_old(2,2) = dcmplx( Dold(io,2),Dold(io,6) )
268 DEharr_Daux_old(1,2) = dcmplx( Dold(io,3),Dold(io,4) ) ! ... and -4 here.
269 DEharr_Daux_old(2,1) = dcmplx( Dold(io,7),Dold(io,8) )
270
271
272 DEharr_SO(1) = DEharr_SO(1) &
273 + real( DEharr_Haux(1,1)*dconjg(DEharr_Daux(1,1)-DEharr_Daux_old(1,1)) )
274
275 DEharr_SO(2) = DEharr_SO(2) &
276 + real( DEharr_Haux(2,2)*dconjg(DEharr_Daux(2,2)-DEharr_Daux_old(2,2)) )
277
278 DEharr_SO(3) = DEharr_SO(3) &
279 + real( DEharr_Haux(1,2)*dconjg(DEharr_Daux(1,2)-DEharr_Daux_old(1,2)) )
280
281 DEharr_SO(4) = DEharr_SO(4) &
282 + real( DEharr_Haux(2,1)*dconjg(DEharr_Daux(2,1)-DEharr_Daux_old(2,1)) )
283
284 enddo
285
286 DEharr = sum ( DEharr_SO )
287
288 else if ( spin%NCol ) then
191 do io = 1,maxnh289 do io = 1,maxnh
192 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) &290 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) &
193 + H(io,2) * ( Dscf(io,2) - Dold(io,2) ) &291 + H(io,2) * ( Dscf(io,2) - Dold(io,2) ) &
194 + 2.0_dp * H(io,3) * ( Dscf(io,3) - Dold(io,3) ) &292 + 2.0_dp * H(io,3) * ( Dscf(io,3) - Dold(io,3) ) &
195 + 2.0_dp * H(io,4) * ( Dscf(io,4) - Dold(io,4) )293 + 2.0_dp * H(io,4) * ( Dscf(io,4) - Dold(io,4) )
196 enddo294 enddo
197 elseif (SPpol) then295 elseif ( spin%Col ) then
198 do io = 1,maxnh296 do io = 1,maxnh
199 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) &297 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) ) &
200 + H(io,2) * ( Dscf(io,2) - Dold(io,2) )298 + H(io,2) * ( Dscf(io,2) - Dold(io,2) )
201 enddo299 enddo
202 elseif (NoMagn) then300 elseif ( spin%none ) then
203 do io = 1,maxnh301 do io = 1,maxnh
204 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) )302 DEharr = DEharr + H(io,1) * ( Dscf(io,1) - Dold(io,1) )
205 enddo303 enddo
@@ -222,6 +320,11 @@
222 type(filesOut_t) :: filesOut ! blank output file names320 type(filesOut_t) :: filesOut ! blank output file names
223 real(dp), pointer :: H_vkb(:), H_kin(:), H_so(:,:)321 real(dp), pointer :: H_vkb(:), H_kin(:), H_so(:,:)
224322
323 complex(dp) :: Hc, Dc
324 real(dp) :: dummy_stress(3,3), dummy_fa(1,1)
325 real(dp) :: dummy_E, g2max, dummy_H(1,1)
326 integer :: ihmat, ifa, istr
327
225 ! Compute E_KS(DM_out)328 ! Compute E_KS(DM_out)
226329
227 g2max = g2cut330 g2max = g2cut
@@ -233,7 +336,7 @@
233336
234 ! Remove unwanted arguments...337 ! Remove unwanted arguments...
235338
236 call dhscf( nspin, no_s, iaorb, iphorb, no_l, &339 call dhscf( spin%Grid, no_s, iaorb, iphorb, no_l, &
237 no_u, na_u, na_s, isa, xa, indxua, &340 no_u, na_u, na_s, isa, xa, indxua, &
238 ntm, ifa, istr, ihmat, filesOut, &341 ntm, ifa, istr, ihmat, filesOut, &
239 maxnh, numh, listhptr, listh, Dscf, Datm, &342 maxnh, numh, listhptr, listh, Dscf, Datm, &
@@ -250,7 +353,7 @@
250 353
251 Ekin = 0.0_dp354 Ekin = 0.0_dp
252 Enl = 0.0_dp355 Enl = 0.0_dp
253 do ispin = 1, spinor_dim356 do ispin = 1, spin%spinor
254 do io = 1,maxnh357 do io = 1,maxnh
255 Ekin = Ekin + H_kin(io) * Dscf(io,ispin)358 Ekin = Ekin + H_kin(io) * Dscf(io,ispin)
256 Enl = Enl + H_vkb(io) * Dscf(io,ispin)359 Enl = Enl + H_vkb(io) * Dscf(io,ispin)
@@ -266,7 +369,33 @@
266#endif369#endif
267370
268 Eso = 0._dp371 Eso = 0._dp
269 if ( SpOrb ) then372
373 if ( spin%SO_offsite ) then
374
375 do io = 1, maxnh
376
377!-------- Eso(u,u)
378 Dc = cmplx(Dscf(io,1),Dscf(io,5),kind=dp)
379 Hc = H0_offsiteSO(io,1)
380 Eso = Eso + real( Hc*Dc )
381!-------- Eso(d,d)
382 Dc = cmplx(Dscf(io,2),Dscf(io,6),kind=dp)
383 Hc = H0_offsiteSO(io,2)
384 Eso = Eso + real( Hc*Dc )
385!-------- Eso(u,d)
386 Dc = cmplx(Dscf(io,3),Dscf(io,4),kind=dp)
387 Hc = H0_offsiteSO(io,4)
388 Eso = Eso + real( Hc*Dc )
389!-------- Eso(d,u)
390 Dc = cmplx(Dscf(io,7),-Dscf(io,8),kind=dp)
391 Hc = H0_offsiteSO(io,3)
392 Eso = Eso + real( Hc*Dc )
393
394 enddo
395
396 endif
397
398 if ( spin%SO_onsite ) then
270 ! Sadly some compilers (g95), does399 ! Sadly some compilers (g95), does
271 ! not allow bounds for pointer assignments :(400 ! not allow bounds for pointer assignments :(
272 H_so => val(H_so_2D)401 H_so => val(H_so_2D)
@@ -275,12 +404,15 @@
275 + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4) &404 + H_so(io,5)*Dscf(io,3) + H_so(io,6)*Dscf(io,4) &
276 - H_so(io,3)*Dscf(io,5) - H_so(io,4)*Dscf(io,6)405 - H_so(io,3)*Dscf(io,5) - H_so(io,4)*Dscf(io,6)
277 end do406 end do
407 end if
408
278#ifdef MPI409#ifdef MPI
410 if (spin%SO) then
279 ! Global reduction of Eso411 ! Global reduction of Eso
280 call globalize_sum( Eso, buffer1 )412 call globalize_sum( Eso, buffer1 )
281 Eso = buffer1413 Eso = buffer1
414 endif
282#endif415#endif
283 end if
284 416
285 ! E0 = Ena + Ekin + Enl + Eso - Eions417 ! E0 = Ena + Ekin + Enl + Eso - Eions
286418
287419
=== modified file 'Src/dfscf.f'
--- Src/dfscf.f 2018-04-22 00:13:43 +0000
+++ Src/dfscf.f 2018-04-22 14:22:29 +0000
@@ -20,6 +20,7 @@
20C Adds the SCF contribution to atomic forces and stress.20C Adds the SCF contribution to atomic forces and stress.
21C Written by P.Ordejon, J.M.Soler, and J.Gale.21C Written by P.Ordejon, J.M.Soler, and J.Gale.
22C Last modification by J.M.Soler, October 2000.22C Last modification by J.M.Soler, October 2000.
23C Modifed for Off-Site Spin-orbit coupling by R. Cuadrado, Feb. 2018
23C *********************** INPUT **************************************24C *********************** INPUT **************************************
24C integer ifa : Are forces required? (1=yes,0=no)25C integer ifa : Are forces required? (1=yes,0=no)
25C integer istr : Is stress required? (1=yes,0=no)26C integer istr : Is stress required? (1=yes,0=no)
@@ -334,7 +335,7 @@
334335
335C Factor two for nondiagonal elements for non-collinear spin (and SO)336C Factor two for nondiagonal elements for non-collinear spin (and SO)
336 if ( nspin == 4 ) then337 if ( nspin == 4 ) then
337 V(1:nsp,3:4) = 2.0_dp * V(1:nsp,3:4)338 V(1:nsp,3:4) = 2.0_dp * V(1:nsp,3:4)
338 end if339 end if
339340
340C Loop on first orbital of mesh point341C Loop on first orbital of mesh point
341342
=== modified file 'Src/final_H_f_stress.F'
--- Src/final_H_f_stress.F 2017-11-23 14:17:27 +0000
+++ Src/final_H_f_stress.F 2018-04-22 14:22:29 +0000
@@ -30,7 +30,7 @@
30 & rmaxo, no_l, iza30 & rmaxo, no_l, iza
31 use metaforce, only: lMetaForce, meta31 use metaforce, only: lMetaForce, meta
32 use molecularmechanics, only : twobody32 use molecularmechanics, only : twobody
33 use m_nlefsm, only: nlefsm33 use m_nlefsm, only: nlefsm, nlefsm_offsiteSO
34 use m_overfsm, only: overfsm34 use m_overfsm, only: overfsm
35 use m_kinefsm, only: kinefsm35 use m_kinefsm, only: kinefsm
36 use m_naefs, only: naefs36 use m_naefs, only: naefs
@@ -46,8 +46,8 @@
46 use m_energies46 use m_energies
47 use m_steps, only: istp47 use m_steps, only: istp
48 use m_ntm48 use m_ntm
49 use m_spin, only: spin49 use m_spin, only: spin
50 use spinorbit, only: spinorb50 use spinorbit, only: spinorb
51 use m_dipol51 use m_dipol
52 use m_forces, only: fa52 use m_forces, only: fa
53 use alloc, only: re_alloc, de_alloc53 use alloc, only: re_alloc, de_alloc
@@ -98,6 +98,7 @@
98 real(dp) :: stresstmp(3,3)98 real(dp) :: stresstmp(3,3)
99 real(dp), pointer :: fatmp(:,:)99 real(dp), pointer :: fatmp(:,:)
100 real(dp) :: buffer1100 real(dp) :: buffer1
101 integer :: MPIerror
101#endif102#endif
102 character(len=label_length+13) :: fname103 character(len=label_length+13) :: fname
103 integer :: io_istep, io_ia1104 integer :: io_istep, io_ia1
@@ -106,6 +107,8 @@
106 type(dict) :: dic_save107 type(dict) :: dic_save
107#endif108#endif
108#endif109#endif
110
111
109!------------------------------------------------------------------------- BEGIN112!------------------------------------------------------------------------- BEGIN
110113
111! Initialize Hamiltonian ........................................114! Initialize Hamiltonian ........................................
@@ -158,28 +161,41 @@
158! ..................161! ..................
159162
160! Non-local-pseudop: energy, forces, stress and matrix elements .......163! Non-local-pseudop: energy, forces, stress and matrix elements .......
161 call nlefsm( scell, na_u, na_s, isa, xa, indxua, 164
162 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, 165 Eso = 0.0_dp
163 & numh, listhptr, listh, numh, listhptr, listh, 166
164 & spin%spinor, Dscf, Enl, fal, stressl, H_tmp,167 if ( .not.spin%SO_offsite ) then
165 & matrix_elements_only=.false. ) 168 call nlefsm( scell, na_u, na_s, isa, xa, indxua,
166169 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB,
167#ifdef MPI170 & numh, listhptr, listh, numh, listhptr, listh,
168! Global reduction of energy terms171 & spin%spinor, Dscf, Enl, fal, stressl, H_tmp,
169 call globalize_sum(Enl,buffer1)172 & matrix_elements_only=.false. )
170 Enl = buffer1173
171#endif174#ifdef MPI
172175! Global reduction of energy terms
173! If in the future the spin-orbit routine is able to compute176 call globalize_sum(Enl,buffer1)
174! forces and stresses, then "last" will be needed. If we are not177 Enl = buffer1
175! computing forces and stresses, calling it in the first iteration178#endif
176! should be enough179 else
177!180 call nlefsm_offsiteSO(scell, na_u, na_s, isa, xa, indxua,
178 if ( spin%SO ) then181 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB,
182 & numh, listhptr, listh, numh, listhptr, listh,
183 & spin%Grid,
184 & Enl, Eso, fal,
185 & stressl, H_tmp,
186 & matrix_elements_only=.false.)
187#ifdef MPI
188! Global reduction of energy terms
189 call globalize_sum(Enl,buffer1)
190 Enl = buffer1
191 call globalize_sum(Eso,buffer1)
192 Eso = buffer1
193#endif
194 endif
195
196 if ( spin%SO_onsite) then
179 call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,197 call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,
180 & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso)198 & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso)
181 else
182 Eso = 0._dp
183 endif199 endif
184 200
185! Non-SCF part of total energy201! Non-SCF part of total energy
186202
=== modified file 'Src/initatom.f'
--- Src/initatom.f 2018-04-07 19:24:04 +0000
+++ Src/initatom.f 2018-04-22 14:22:29 +0000
@@ -50,10 +50,10 @@
50 use ldau_specs, only: ldau_proj_gen50 use ldau_specs, only: ldau_proj_gen
51 use ldau_specs, only: populate_species_info_ldau51 use ldau_specs, only: populate_species_info_ldau
52 use pseudopotential, only: pseudo_read52 use pseudopotential, only: pseudo_read
53 53
54 use chemical54 use chemical
5555
56 use m_spin, only: SpOrb56 use m_spin, only: spin
5757
58 use atm_types, only: species, species_info, nspecies58 use atm_types, only: species, species_info, nspecies
59 59
@@ -63,6 +63,7 @@
63 integer :: is63 integer :: is
64 logical :: user_basis, user_basis_netcdf64 logical :: user_basis, user_basis_netcdf
65 logical :: req_init_setup65 logical :: req_init_setup
66 logical :: lj_projs
6667
67 type(basis_def_t), pointer :: basp68 type(basis_def_t), pointer :: basp
68 type(species_info), pointer :: spp69 type(species_info), pointer :: spp
@@ -106,12 +107,13 @@
106 call elec_corr_setup()107 call elec_corr_setup()
107 else if (user_basis) then108 else if (user_basis) then
108109
109 if ( SpOrb ) then 110 if ( spin%SO_onsite ) then
110 ! We still need to read the pseudopotential information111 ! We still need to read the pseudopotential information
111 write(6,'(a)') ' initatom: Spin configuration = spin-orbit'112 ! because the .ion files do not contain V_so information
113 write(6,'(a)') ' initatom: spin-orbit-onsite with user-basis'
114 write(6,'(a)') ' initatom: Still need to read the psf files.'
112 do is = 1 , nsp115 do is = 1 , nsp
113 basp => basis_parameters(is)116 basp => basis_parameters(is)
114
115 basp%label = species_label(is)117 basp%label = species_label(is)
116 call pseudo_read(basp%label,basp%pseudopotential)118 call pseudo_read(basp%label,basp%pseudopotential)
117 end do119 end do
@@ -132,6 +134,8 @@
132 nspecies = nsp ! For atm_types module134 nspecies = nsp ! For atm_types module
133 call setup_atom_tables(nsp)135 call setup_atom_tables(nsp)
134136
137 lj_projs = (spin%SO_offsite)
138
135 allocate(species(nspecies))139 allocate(species(nspecies))
136 do is = 1,nsp140 do is = 1,nsp
137 call write_basis_specs(6,is)141 call write_basis_specs(6,is)
@@ -151,7 +155,8 @@
151 & qyuk(0:lmaxd,1:nsemx,is),155 & qyuk(0:lmaxd,1:nsemx,is),
152 & qwid(0:lmaxd,1:nsemx,is),156 & qwid(0:lmaxd,1:nsemx,is),
153 & split_norm(0:lmaxd,1:nsemx,is), 157 & split_norm(0:lmaxd,1:nsemx,is),
154 & filtercut(0:lmaxd,1:nsemx,is), basp, spp)158 & filtercut(0:lmaxd,1:nsemx,is), basp, spp,
159 $ lj_projs)
155! Generate the projectors for the LDA+U simulations (if requested)160! Generate the projectors for the LDA+U simulations (if requested)
156 call ldau_proj_gen(is)161 call ldau_proj_gen(is)
157 enddo 162 enddo
@@ -165,11 +170,12 @@
165 call elec_corr_setup()170 call elec_corr_setup()
166 ns = nsp ! Set number of species for main program171 ns = nsp ! Set number of species for main program
167172
173 call dump_basis_ascii()
174 call dump_basis_netcdf()
175 call dump_basis_xml()
176
168 endif177 endif
169178
170 call dump_basis_ascii()
171 call dump_basis_netcdf()
172 call dump_basis_xml()
173179
174 if (.not. user_basis .and. .not. user_basis_netcdf) then180 if (.not. user_basis .and. .not. user_basis_netcdf) then
175 call deallocate_spec_arrays()181 call deallocate_spec_arrays()
176182
=== modified file 'Src/m_cite.F90'
--- Src/m_cite.F90 2016-12-29 10:36:10 +0000
+++ Src/m_cite.F90 2018-04-22 14:22:29 +0000
@@ -74,7 +74,7 @@
74 ! Increment this after having added a new74 ! Increment this after having added a new
75 ! citation!75 ! citation!
76 ! OTHERWISE YOU WILL EXPERIENCE A SEG-FAULT.76 ! OTHERWISE YOU WILL EXPERIENCE A SEG-FAULT.
77 integer, parameter :: N_citations = 777 integer, parameter :: N_citations = 9
7878
79 private79 private
8080
@@ -242,7 +242,29 @@
242 cit%issue = "30"242 cit%issue = "30"
243 cit%cite_key = "Lin2014"243 cit%cite_key = "Lin2014"
244 ID = 7244 ID = 7
245
246 case ( "10.1088/0953-8984/24/8/086005" )
247 ! Off-Site Spin-Orbit
248 cit%comment = "Off-Site Spin-Orbit Implementation"
249 cit%doi = "10.1088/0953-8984/24/8/086005"
250 cit%journal = "Journal of Physics: Condensed Matter"
251 cit%year = 2012
252 cit%volume = "24"
253 cit%issue = "8"
254 cit%cite_key = "Cuadrado2012"
255 ID = 8
245 256
257 case ( "10.1088/0953-8984/18/34/012")
258 ! On-Site Spin-Orbit
259 cit%comment = "On-Site Spin-Orbit Implementation"
260 cit%doi = "10.1088/0953-8984/18/34/012"
261 cit%journal = "Journal of Physics: Condensed Matter"
262 cit%year = 2006
263 cit%volume = "18"
264 cit%issue = "0"
265 cit%cite_key = "FernandezSeivane2006"
266 ID = 9
267
246 end select268 end select
247269
248 ! probably we should error out...270 ! probably we should error out...
249271
=== modified file 'Src/m_pulay.F90'
--- Src/m_pulay.F90 2016-06-04 20:06:11 +0000
+++ Src/m_pulay.F90 2018-04-22 14:22:29 +0000
@@ -8,7 +8,7 @@
8module m_pulay8module m_pulay
99
10 use precision, only: dp10 use precision, only: dp
11 use m_spin, only: h_spin_dim, SpOrb11 use m_spin, only: spin
12 implicit none12 implicit none
1313
14 private14 private
@@ -48,7 +48,7 @@
48 if (maxsav .le. 0) then48 if (maxsav .le. 0) then
49 ! No need for auxiliary arrays49 ! No need for auxiliary arrays
50 else50 else
51 nauxpul = sum(numh(1:no_l)) * h_spin_dim * maxsav51 nauxpul = sum(numh(1:no_l)) * spin%H * maxsav
52 !52 !
53 call re_alloc(auxpul,1,nauxpul,1,2,name="auxpul", &53 call re_alloc(auxpul,1,nauxpul,1,2,name="auxpul", &
54 routine="pulay")54 routine="pulay")
@@ -370,8 +370,8 @@
370 ! B(i,i) = dot_product(Res(i)*Res(i))370 ! B(i,i) = dot_product(Res(i)*Res(i))
371 b(i,i) = 0.0_dp371 b(i,i) = 0.0_dp
372 ssum=0.0_dp372 ssum=0.0_dp
373! CC RC Added for on-site SO373
374 if ( .not. SpOrb ) then374 if ( .not. spin%SO ) then
375 do is=1,nspin375 do is=1,nspin
376 do ii=1,no_l376 do ii=1,no_l
377 do jj=1,numd(ii)377 do jj=1,numd(ii)
@@ -380,7 +380,7 @@
380 enddo380 enddo
381 enddo381 enddo
382 enddo382 enddo
383 elseif ( SpOrb ) then383 elseif ( spin%SO ) then
384 do ii=1,no_l384 do ii=1,no_l
385 do jj=1,numd(ii)385 do jj=1,numd(ii)
386 ind = listdptr(ii) + jj386 ind = listdptr(ii) + jj
@@ -393,7 +393,6 @@
393 enddo393 enddo
394 enddo394 enddo
395 endif395 endif
396! CC RC
397396
398 b(i,i)=ssum397 b(i,i)=ssum
399 !398 !
@@ -414,7 +413,7 @@
414413
415 b(i,j)=0.0_dp414 b(i,j)=0.0_dp
416 ssum=0.0_dp415 ssum=0.0_dp
417 if ( .not. SpOrb ) then416 if ( .not. spin%SO ) then
418 do is=1,nspin417 do is=1,nspin
419 do ii=1,no_l418 do ii=1,no_l
420 do jj=1,numd(ii)419 do jj=1,numd(ii)
@@ -423,7 +422,7 @@
423 enddo422 enddo
424 enddo423 enddo
425 enddo424 enddo
426 elseif ( SpOrb ) then425 elseif ( spin%SO ) then
427 do ii=1,no_l426 do ii=1,no_l
428 do jj=1,numd(ii)427 do jj=1,numd(ii)
429 ind = listdptr(ii) + jj428 ind = listdptr(ii) + jj
430429
=== modified file 'Src/m_spin.F90'
--- Src/m_spin.F90 2018-02-27 21:05:45 +0000
+++ Src/m_spin.F90 2018-04-22 14:22:29 +0000
@@ -37,8 +37,9 @@
37 !> Spin-orbit coupling37 !> Spin-orbit coupling
38 logical :: SO = .false.38 logical :: SO = .false.
3939
40 !> If .true. the spin-orbit is using the off-site implementation (else the on-site)40 !> Flavors of off-site implementation
41 logical :: SO_off = .false.41 logical :: SO_offsite = .false.
42 logical :: SO_onsite = .false.
4243
43 ! Perhaps one could argue that one may44 ! Perhaps one could argue that one may
44 ! associate a symmetry to the spin which45 ! associate a symmetry to the spin which
@@ -110,6 +111,10 @@
110 use fdf, only : fdf_get, leqi, fdf_deprecated111 use fdf, only : fdf_get, leqi, fdf_deprecated
111 use alloc, only: re_alloc112 use alloc, only: re_alloc
112113
114 use m_cite, only: add_citation
115 use files, only: slabel
116 use parallel, only: IONode
117
113 character(len=32) :: opt118 character(len=32) :: opt
114119
115 ! Create pointer assignments...120 ! Create pointer assignments...
@@ -127,14 +132,14 @@
127 ! Time reversal symmetry132 ! Time reversal symmetry
128 TrSym = .true.133 TrSym = .true.
129134
130 ! All components of the 'spin' variable135 ! Initialize all components of the 'spin' variable
131 ! is initially correct...
132 spin%none = .false.136 spin%none = .false.
133 spin%Col = .false.137 spin%Col = .false.
134 spin%NCol = .false.138 spin%NCol = .false.
135 spin%SO = .false.139 spin%SO = .false.
136 spin%SO_off = .false.140 spin%SO_offsite = .false.
137 141 spin%SO_onsite = .false.
142
138 ! Read in old flags (discouraged)143 ! Read in old flags (discouraged)
139 spin%Col = fdf_get('SpinPolarized',.false.)144 spin%Col = fdf_get('SpinPolarized',.false.)
140 spin%NCol = fdf_get('NonCollinearSpin',.false.)145 spin%NCol = fdf_get('NonCollinearSpin',.false.)
@@ -149,7 +154,7 @@
149 if ( spin%SO ) then154 if ( spin%SO ) then
150 opt = 'spin-orbit'155 opt = 'spin-orbit'
151 else if ( spin%NCol ) then156 else if ( spin%NCol ) then
152 opt = 'non-colinear'157 opt = 'non-collinear'
153 else if ( spin%Col ) then158 else if ( spin%Col ) then
154 opt = 'collinear'159 opt = 'collinear'
155 else160 else
@@ -173,40 +178,38 @@
173 178
174 spin%Col = .true.179 spin%Col = .true.
175 180
176 else if ( leqi(opt, 'non-collinear') .or. leqi(opt, 'non-colinear') .or. &181 else if ( leqi(opt, 'non-collinear') .or. leqi(opt, 'non-colinear') .or. &
177 leqi(opt, 'NC') .or. leqi(opt, 'N-C') ) then182 leqi(opt, 'NC') .or. leqi(opt, 'N-C') ) then
178 183
179 spin%NCol = .true.184 spin%NCol = .true.
180 185
181 else if ( leqi(opt, 'spin-orbit') .or. leqi(opt, 'S-O') .or. &186 else if ( leqi(opt, 'spin-orbit') .or. leqi(opt, 'S-O') .or. &
182 leqi(opt, 'SOC') .or. leqi(opt, 'SO') ) then187 leqi(opt, 'SOC') .or. leqi(opt, 'SO') .or. &
183 ! Spin-orbit is the same as using the off-site implementation188 leqi(opt, 'spin-orbit+offsite') .or. leqi(opt, 'S-O+offsite') .or. &
184 189 leqi(opt, 'SOC+offsite') .or. leqi(opt, 'SO+offsite') ) then
185 spin%SO = .true.190 ! Spin-orbit defaults to the off-site implementation
186 spin%SO_off = .true.191
187192 spin%SO = .true.
188 else if ( leqi(opt, 'spin-orbit+off') .or. leqi(opt, 'S-O+off') .or. &193 spin%SO_offsite = .true.
189 leqi(opt, 'SOC+off') .or. leqi(opt, 'SO+off') ) then194
190 195 else if ( leqi(opt, 'spin-orbit+onsite') .or. leqi(opt, 'S-O+onsite') .or. &
191 spin%SO = .true.196 leqi(opt, 'SOC+onsite') .or. leqi(opt, 'SO+onsite') ) then
192 spin%SO_off = .true.197
193198 spin%SO = .true.
194 else if ( leqi(opt, 'spin-orbit+on') .or. leqi(opt, 'S-O+on') .or. &199 spin%SO_onsite = .true.
195 leqi(opt, 'SOC+on') .or. leqi(opt, 'SO+on') ) then
196
197 spin%SO = .true.
198 spin%SO_off = .false.
199200
200 else201 else
201 write(*,*) 'Unknown spin flag: ', trim(opt)202 write(*,*) 'Unknown spin flag: ', trim(opt)
202 call die('Spin: unknown flag, please assert the correct input.')203 call die('Spin: unknown flag, please assert the correct input.')
203 end if204 end if
204205
205 ! TODO once off-site is fully implemented206 if ( spin%SO_offsite ) then
206 ! this should be removed to enable the off-site code207 call add_citation("10.1088/0953-8984/24/8/086005")
207 ! fully!208 end if
208 spin%SO_off = .false.209 if ( spin%SO_onsite ) then
209210 call add_citation("10.1088/0953-8984/18/34/012")
211 end if
212
210 ! Note that, in what follows,213 ! Note that, in what follows,
211 ! spinor_dim = min(h_spin_dim,2)214 ! spinor_dim = min(h_spin_dim,2)
212 ! e_spin_dim = min(h_spin_dim,4)215 ! e_spin_dim = min(h_spin_dim,4)
@@ -235,9 +238,10 @@
235 spin%Col = .false.238 spin%Col = .false.
236 spin%NCol = .false.239 spin%NCol = .false.
237 spin%SO = .true.240 spin%SO = .true.
241 ! off/on MUST already be set!
238242
239 ! should be moved...243 ! should be moved...
240 TRSym = .false.244 TRSym = .false.
241245
242 else if ( spin%NCol ) then246 else if ( spin%NCol ) then
243 ! Non-collinear case247 ! Non-collinear case
@@ -250,13 +254,15 @@
250 spin%spinor = 2254 spin%spinor = 2
251255
252 ! Flags256 ! Flags
253 spin%none = .false.257 spin%none = .false.
254 spin%Col = .false.258 spin%Col = .false.
255 spin%NCol = .true.259 spin%NCol = .true.
256 spin%SO = .false.260 spin%SO = .false.
261 spin%SO_onsite = .false.
262 spin%SO_offsite = .false.
257263
258 ! should be moved...264 ! should be moved...
259 TRSym = .false.265 TRSym = .false.
260266
261 else if ( spin%Col ) then267 else if ( spin%Col ) then
262 ! Collinear case268 ! Collinear case
@@ -269,13 +275,15 @@
269 spin%spinor = 2275 spin%spinor = 2
270276
271 ! Flags277 ! Flags
272 spin%none = .false.278 spin%none = .false.
273 spin%Col = .true.279 spin%Col = .true.
274 spin%NCol = .false.280 spin%NCol = .false.
275 spin%SO = .false.281 spin%SO = .false.
282 spin%SO_onsite = .false.
283 spin%SO_offsite = .false.
276284
277 ! should be moved...285 ! should be moved...
278 TRSym = .true.286 TRSym = .true.
279287
280 else if ( spin%none ) then288 else if ( spin%none ) then
281 ! No spin configuration...289 ! No spin configuration...
@@ -288,13 +296,15 @@
288 spin%spinor = 1296 spin%spinor = 1
289297
290 ! Flags298 ! Flags
291 spin%none = .true.299 spin%none = .true.
292 spin%Col = .false.300 spin%Col = .false.
293 spin%NCol = .false.301 spin%NCol = .false.
294 spin%SO = .false.302 spin%SO = .false.
303 spin%SO_onsite = .false.
304 spin%SO_offsite = .false.
295305
296 ! should be moved...306 ! should be moved...
297 TRSym = .true.307 TRSym = .true.
298308
299 end if309 end if
300310
@@ -325,16 +335,17 @@
325 ! Print out spin-configuration options335 ! Print out spin-configuration options
326 subroutine print_spin_options( )336 subroutine print_spin_options( )
327 use parallel, only: IONode337 use parallel, only: IONode
338 use siesta_options, only: so_strength
328339
329 character(len=32) :: opt340 character(len=32) :: opt
330341
331 if ( .not. IONode ) return342 if ( .not. IONode ) return
332343
333 if ( spin%SO ) then344 if ( spin%SO ) then
334 if ( spin%SO_off ) then345 if ( spin%SO_offsite ) then
335 opt = 'spin-orbit+off'346 opt = 'spin-orbit+offsite'
336 else347 else
337 opt = 'spin-orbit+on'348 opt = 'spin-orbit+onsite'
338 end if349 end if
339 else if ( spin%NCol ) then350 else if ( spin%NCol ) then
340 opt = 'non-collinear'351 opt = 'non-collinear'
@@ -356,6 +367,10 @@
356 write(*,'(a)') repeat('#',60)367 write(*,'(a)') repeat('#',60)
357 write(*,'(a,t16,a,t60,a)') '#','Spin-orbit coupling is in beta','#'368 write(*,'(a,t16,a,t60,a)') '#','Spin-orbit coupling is in beta','#'
358 write(*,'(a,t13,a,t60,a)') '#','Several options may not be compatible','#'369 write(*,'(a,t13,a,t60,a)') '#','Several options may not be compatible','#'
370 if (so_strength /= 1.0_dp) then
371 write(*,'(a,t13,a,1x,f10.6,t60,a)') '#','** Warning: SO strength:',&
372 so_strength, '#'
373 endif
359 write(*,'(a)') repeat('#',60)374 write(*,'(a)') repeat('#',60)
360 end if375 end if
361376
362377
=== modified file 'Src/mixer.F'
--- Src/mixer.F 2018-04-17 13:06:00 +0000
+++ Src/mixer.F 2018-04-22 14:22:29 +0000
@@ -30,7 +30,7 @@
30 use m_mixing_scf, only: scf_mix30 use m_mixing_scf, only: scf_mix
31 use m_mixing, only: mixing31 use m_mixing, only: mixing
32 32
33 use m_spin, only: h_spin_dim, SpOrb33 use m_spin, only: spin
34 use parallel, only: IONode34 use parallel, only: IONode
3535
36 implicit none36 implicit none
@@ -60,7 +60,7 @@
6060
6161
62 ! Create residual function to minimize62 ! Create residual function to minimize
63 allocate(F(maxnh,h_spin_dim))63 allocate(F(maxnh,spin%H))
6464
65!$OMP parallel default(shared), private(dtmp,i)65!$OMP parallel default(shared), private(dtmp,i)
6666
@@ -103,15 +103,15 @@
103 ! Upon exit Xout contains the mixed quantity103 ! Upon exit Xout contains the mixed quantity
104 select case ( mix_spin )104 select case ( mix_spin )
105 case ( MIX_SPIN_ALL )105 case ( MIX_SPIN_ALL )
106 call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout)106 call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout)
107 case ( MIX_SPIN_SPINOR )107 case ( MIX_SPIN_SPINOR )
108 call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout,108 call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout,
109 & nsub=2)109 & nsub=2)
110 case ( MIX_SPIN_SUM )110 case ( MIX_SPIN_SUM )
111 call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout,111 call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout,
112 & nsub=1)112 & nsub=1)
113 case ( MIX_SPIN_SUM_DIFF )113 case ( MIX_SPIN_SUM_DIFF )
114 call mixing( scf_mix, maxnh, h_spin_dim, Xin, F, Xout,114 call mixing( scf_mix, maxnh, spin%H, Xin, F, Xout,
115 & nsub=2)115 & nsub=2)
116 end select116 end select
117117
@@ -188,15 +188,15 @@
188188
189 if (muldeb .and. (.not. MixH) ) then 189 if (muldeb .and. (.not. MixH) ) then
190 if (IONode) write (6,"(/a)") 'Using DM after mixing:'190 if (IONode) write (6,"(/a)") 'Using DM after mixing:'
191 if ( SpOrb .and. orbmoms) then191 if ( spin%SO .and. orbmoms) then
192 call moments( 1, na_u, no_u, maxnh, numh, listhptr,192 call moments( 1, na_u, no_u, maxnh, numh, listhptr,
193 . listh, S, Dscf, isa, lasto, iaorb, iphorb,193 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
194 . indxuo )194 . indxuo )
195 endif195 endif
196 ! Call this unconditionally196 ! Call this unconditionally
197 call mulliken( mullipop, na_u, no_u, maxnh,197 call mulliken( mullipop, na_u, no_u, maxnh,
198 & numh, listhptr, listh, S, Dscf, isa,198 & numh, listhptr, listh, S, Dscf, isa,
199 & lasto, iaorb, iphorb )199 & lasto, iaorb, iphorb )
200 endif200 endif
201201
202 call timer( 'MIXER', 2 )202 call timer( 'MIXER', 2 )
203203
=== modified file 'Src/moments.F'
--- Src/moments.F 2018-04-17 13:06:00 +0000
+++ Src/moments.F 2018-04-22 14:22:29 +0000
@@ -296,4 +296,3 @@
296 deallocate(l_orb)296 deallocate(l_orb)
297297
298 end subroutine moments298 end subroutine moments
299
300299
=== modified file 'Src/nlefsm.f'
--- Src/nlefsm.f 2016-11-04 14:10:50 +0000
+++ Src/nlefsm.f 2018-04-22 14:22:29 +0000
@@ -7,9 +7,12 @@
7!7!
8 module m_nlefsm8 module m_nlefsm
99
10 use precision, only : dp
11 use sparse_matrices, only: H0_offsiteSO
12
10 implicit none13 implicit none
1114
12 public :: nlefsm15 public :: nlefsm, nlefsm_offsiteSO, calc_Vj_offsiteSO
1316
14 private17 private
1518
@@ -301,8 +304,6 @@
301 kg = kbproj_gindex(ks,koa)304 kg = kbproj_gindex(ks,koa)
302 call new_MATEL( 'S', kg, ig, xki(1:3,ina),305 call new_MATEL( 'S', kg, ig, xki(1:3,ina),
303 & Ski(ikb,nno), grSki(1:3,ikb,nno) )306 & Ski(ikb,nno), grSki(1:3,ikb,nno) )
304 ! Maybe: Ski = epskb_sqrt * Ski
305 ! grSki = epskb_sqrt * grSki
306 enddo307 enddo
307308
308 enddo ! loop over orbitals309 enddo ! loop over orbitals
@@ -441,4 +442,620 @@
441 442
442 end subroutine nlefsm443 end subroutine nlefsm
443444
445C nlefsm_offsiteSO calculates the KB elements to the total Hamiltonian
446C (including the SO contribution)
447C when Off-Site Spin Orbit is included in the calculation
448 subroutine nlefsm_offsiteSO( scell, nua, na, isa, xa, indxua,
449 . maxnh, maxnd, lasto, lastkb, iphorb,
450 . iphKB, numd, listdptr, listd, numh,
451 . listhptr, listh, nspin, Enl, Enl_offsiteSO,
452 . fa, stress, H0 , matrix_elements_only)
453
454
455C *********************************************************************
456C Calculates non-local (NL) pseudopotential contribution to total
457C energy, atomic forces, stress and hamiltonian matrix elements.
458C Energies in Ry. Lengths in Bohr.
459C Writen by J.Soler and P.Ordejon, June 1997.
460C Modified by R. Cuadrado and J. I. Cerda for the
461C off-site Spin-Orbit, January 2017.
462C **************************** INPUT **********************************
463C real*8 scell(3,3) : Supercell vectors SCELL(IXYZ,IVECT)
464C integer nua : Number of atoms in unit cell
465C integer na : Number of atoms in supercell
466C integer isa(na) : Species index of each atom
467C real*8 xa(3,na) : Atomic positions in cartesian coordinates
468C integer indxua(na) : Index of equivalent atom in unit cell
469C integer maxnh : First dimension of H and listh
470C integer maxnd : Maximum number of elements of the
471C density matrix
472C integer lasto(0:na) : Position of last orbital of each atom
473C integer lastkb(0:na) : Position of last KB projector of each atom
474C integer iphorb(no) : Orbital index of each orbital in its atom,
475C where no=lasto(na)
476C integer iphKB(nokb) : Index of each KB projector in its atom,
477C where nokb=lastkb(na)
478C integer numd(nuo) : Number of nonzero elements of each row of the
479C density matrix
480C integer listdptr(nuo) : Pointer to the start of each row (-1) of the
481C density matrix
482C integer listd(maxnd) : Nonzero hamiltonian-matrix element column
483C indexes for each matrix row
484C integer numh(nuo) : Number of nonzero elements of each row of the
485C hamiltonian matrix
486C integer listhptr(nuo) : Pointer to the start of each row (-1) of the
487C hamiltonian matrix
488C integer listh(maxnh) : Nonzero hamiltonian-matrix element column
489C indexes for each matrix row
490C integer nspin : Number of spin components of Dscf and H
491C If computing only matrix elements, it
492C can be set to 1.
493C logical matrix_elements_only:
494C integer Dscf(maxnd,nspin): Density matrix. Not touched if computing
495C only matrix elements.
496C ******************* INPUT and OUTPUT *********************************
497C real*8 fa(3,na) : NL forces (added to input fa)
498C real*8 stress(3,3) : NL stress (added to input stress)
499C real*8 H(maxnh,nspin) : NL Hamiltonian (added to input H)
500C **************************** OUTPUT *********************************
501C real*8 Enl : NL energy
502C *********************************************************************
503C
504C Modules
505C
506C use precision, only : dp
507 use parallel, only : Node, Nodes
508 use parallelsubs, only : GetNodeOrbs, LocalToGlobalOrb
509 use parallelsubs, only : GlobalToLocalOrb
510 use atmfuncs, only : rcut, orb_gindex, kbproj_gindex
511 use atmfuncs, only : epskb
512 use neighbour, only : iana=>jan, r2ki=>r2ij, xki=>xij
513 use neighbour, only : mneighb, reset_neighbour_arrays
514 use alloc, only : re_alloc, de_alloc
515 use m_new_matel, only : new_matel
516 use atm_types, only: species_info, species
517 use sparse_matrices, only: Dscf, xijo
518 use atomlist, only: indxuo
519
520 use m_spin, only: spin
521
522 integer, intent(in) ::
523 . maxnh, na, maxnd, nspin, nua
524
525 integer, intent(in) ::
526 . indxua(na), iphKB(*), iphorb(*), isa(na),
527 . lasto(0:na), lastkb(0:na), listd(maxnd), listh(maxnh),
528 . numd(*), numh(*), listdptr(*), listhptr(*)
529
530 real(dp), intent(in) :: scell(3,3), ! Dscf(maxnd,nspin),
531 . xa(3,na)
532 real(dp), intent(inout) :: fa(3,nua), stress(3,3)
533 real(dp), intent(inout) :: H0(maxnh)
534
535 real(dp), intent(out) :: Enl, Enl_offsiteSO
536 logical, intent(in) :: matrix_elements_only
537
538 real(dp) :: volcel
539 external :: timer, volcel
540
541C Internal variables ................................................
542C maxno = maximum number of basis orbitals overlapping a KB projector
543
544 integer, save :: maxno = 2000
545
546 integer
547 . ia, ikb, ina, ind, ino, indt,
548 . io, iio, ioa, is, ispin, ix, ig, kg,
549 . j, jno, jo, jx, ka, ko, koa, ks, kua,
550 . nkb, nna, nno, no, nuo, nuotot, maxkba
551
552 integer :: l, koa1, koa2, i
553
554 integer, dimension(:), pointer :: iano, iono
555
556 real(dp)
557 . Cijk, fik, rki, rmax, rmaxkb, rmaxo,
558 . volume, CVj, epsk(2), Vit
559
560 real(dp) :: r1(3), r2(3)
561
562 real(dp), dimension(:), pointer :: Di, Vi ! This is Vion
563 real(dp), dimension(:,:), pointer :: Ski, xno
564 real(dp), dimension(:,:,:), pointer :: grSki
565
566 complex(dp) :: V_sot(2,2), F_so(3,2,2)
567 complex(dp), pointer :: V_so(:,:,:), Ds(:,:,:)
568
569
570 logical :: within
571 logical, dimension(:), pointer :: listed, listedall
572
573 complex(dp) :: E_offsiteSO(4)
574
575 type(species_info), pointer :: spp
576
577 integer :: nd, ndn
578
579C ------------------------------------------------------------
580
581C Start time counte
582 call timer( 'nlefsm', 1 )
583
584C Find unit cell volume
585 volume = volcel( scell ) * nua / na
586
587C Find maximum range
588 rmaxo = 0.0d0
589 rmaxkb = 0.0d0
590 do ia = 1,na
591 is = isa(ia)
592 do ikb = lastkb(ia-1)+1,lastkb(ia)
593 ioa = iphKB(ikb)
594 rmaxkb = max( rmaxkb, rcut(is,ioa) )
595 enddo
596 do io = lasto(ia-1)+1,lasto(ia)
597 ioa = iphorb(io)
598 rmaxo = max( rmaxo, rcut(is,ioa) )
599 enddo
600 enddo
601 rmax = rmaxo + rmaxkb
602
603C Initialize arrays Di and Vi only once
604 no = lasto(na)
605 nuotot = lasto(nua)
606
607 call GetNodeOrbs(nuotot,Node,Nodes,nuo)
608
609C Allocate local memory
610
611 nullify( Vi ) ! This is Vion
612 call re_alloc( Vi, 1, no, 'Vi', 'nlefsm_offsiteSO' )
613 Vi(1:no) = 0.0_dp
614
615 nullify( listed )
616 call re_alloc( listed, 1, no, 'listed', 'nlefsm_offsiteSO' )
617 listed(1:no) = .false.
618 nullify( listedall )
619 call re_alloc( listedall, 1, no, 'listedall', 'nlefsm_offsiteSO' )
620 listedall(1:no) = .false.
621
622 allocate( V_so(2,2,no) )
623
624 if (.not. matrix_elements_only) then
625 nullify( Di )
626 call re_alloc( Di, 1, no, 'Di', 'nlefsm_offsiteSO' )
627 Di(1:no) = 0.0_dp
628 allocate( Ds(2,2,no) )
629 endif
630
631C Make list of all orbitals needed for this node
632
633 do io = 1,nuo
634 call LocalToGlobalOrb(io,Node,Nodes,iio)
635 listedall(iio) = .true.
636 do j = 1,numh(io)
637 jo = listh(listhptr(io)+j)
638 listedall(jo) = .true.
639 enddo
640 enddo
641
642C Find maximum number of KB projectors of one atom = maxkba
643 maxkba = 0
644 do ka = 1,na
645 nkb = lastkb(ka) - lastkb(ka-1)
646 maxkba = max(maxkba,nkb)
647 enddo
648
649C Allocate local arrays that depend on saved parameters
650 nullify( iano )
651 call re_alloc( iano, 1, maxno, 'iano', 'nlefsm_offsiteSO' )
652 nullify( iono )
653 call re_alloc( iono, 1, maxno, 'iono', 'nlefsm_offsiteSO' )
654 nullify( xno )
655 call re_alloc( xno, 1, 3, 1, maxno, 'xno', 'nlefsm_offsiteSO' )
656 nullify( Ski )
657 call re_alloc( Ski, 1, maxkba, 1, maxno, 'Ski','nlefsm_offsiteSO')
658 nullify( grSki )
659 call re_alloc( grSki, 1, 3, 1, maxkba, 1, maxno, 'grSki',
660 & 'nlefsm_offsiteSO' )
661
662C Initialize neighb subroutine
663 call mneighb( scell, rmax, na, xa, 0, 0, nna )
664
665 nd= 0; ndn= 0
666 Enl = 0.0d0; E_offsiteSO(1:4)=dcmplx(0.0d0,0.0d0)
667 Enl_offsiteSO = 0.0d0
668C Loop on atoms with KB projectors
669 do ka = 1,na ! Supercell atoms
670 kua = indxua(ka) ! Equivalent atom in the UC
671 ks = isa(ka) ! Specie index of atom ka
672 nkb = lastkb(ka) - lastkb(ka-1) ! number of KB projs of atom ka
673
674C Find neighbour atoms
675 call mneighb( scell, rmax, na, xa, ka, 0, nna )
676
677C Find neighbour orbitals
678 Ski(:,:) = 0.0_dp
679 nno = 0; ; iano(:)=0; iono(:)=0
680 do ina = 1,nna ! Neighbour atoms
681 ia = iana(ina) ! Atom index of ina (the neighbour to ka)
682 is = isa(ia) ! Specie index of atom ia
683 rki = sqrt(r2ki(ina)) ! Square distance
684
685 do io = lasto(ia-1)+1,lasto(ia) ! Orbitals of atom ia
686
687C Only calculate if needed locally
688
689 if (listedall(io)) then
690 ioa = iphorb(io) ! Orbital index of orbital io in
691C neighbour atom ina
692
693C Find if orbital is within range
694 within = .false.
695 do ko = lastkb(ka-1)+1,lastkb(ka)
696 koa = iphKB(ko)
697 if ( rki .lt. rcut(is,ioa)+rcut(ks,koa) )
698 & within = .true.
699 enddo
700
701C Find overlap between neighbour orbitals and KB projectors
702 if (within) then
703C Check maxno - if too small then increase array sizes
704 if (nno.eq.maxno) then
705 maxno = maxno + 100
706 call re_alloc( iano, 1, maxno, 'iano', 'nlefsm_offsiteSO',
707 & .true. )
708 call re_alloc( iono, 1, maxno, 'iono', 'nlefsm_offsiteSO',
709 & .true. )
710 call re_alloc( xno, 1, 3, 1, maxno,'xno','nlefsm_offsiteSO',
711 & .true. )
712 call re_alloc( Ski, 1, maxkba, 1, maxno, 'Ski',
713 & 'nlefsm_offsiteSO', .true. )
714 call re_alloc( grSki, 1, 3, 1, maxkba, 1, maxno,
715 & 'grSki', 'nlefsm_offsiteSO', .true. )
716 endif
717 nno = nno + 1 ! Number of neighbour orbitals
718 iono(nno) = io ! io orbital of atom ina (neighbour to ka)
719 iano(nno) = ia ! atom index of the neighbour ina
720 xno(1:3,nno) = xki(1:3,ina)
721 ikb = 0
722 do ko = lastkb(ka-1)+1,lastkb(ka) !Generic positions of kb's
723 ikb = ikb + 1
724 ioa = iphorb(io)
725 koa = iphKB(ko) ! koa = -ikb
726
727 if ( koa.ne.-ikb ) then
728 write(6,*) 'koa ERROR: koa,ikb=',koa,ikb
729 stop
730 endif
731 kg = kbproj_gindex(ks,koa)
732 ig = orb_gindex(is,ioa)
733 call new_MATEL( 'S', kg, ig, xki(1:3,ina),
734 & Ski(ikb,nno), grSki(1:3,ikb,nno) )
735 enddo
736 endif ! Within
737
738 endif
739 enddo ! neighbour AO
740 enddo ! neighbour atoms
741
742C----- Loop on neighbour orbitals
743 do ino = 1,nno
744 io = iono(ino)
745 ia = iano(ino)
746
747 call GlobalToLocalOrb(io,Node,Nodes,iio)
748
749 if (iio.gt.0) then
750C Valid orbital
751 if (ia .le. nua) then
752 if (.not. matrix_elements_only) then
753 !Scatter density matrix row of orbital io
754 Ds(1:2,1:2,1:no) = dcmplx(0.0d0,0.0d0)
755 do j = 1,numh(iio)
756 ind = listhptr(iio)+j ! jptr
757 jo = listh(ind) ! j
758 Di(jo) = 0.0_dp
759 do ispin = 1,min(2,nspin)
760 Di(jo) = Di(jo) + Dscf(ind,ispin)
761 enddo
762 Ds(1,1,jo) = dcmplx(Dscf(ind,1), Dscf(ind,5)) ! D(ju,iu)
763 Ds(2,2,jo) = dcmplx(Dscf(ind,2), Dscf(ind,6)) ! D(jd,id)
764 Ds(1,2,jo) = dcmplx(Dscf(ind,3), Dscf(ind,4)) ! D(ju,id)
765 Ds(2,1,jo) = dcmplx(Dscf(ind,7),-Dscf(ind,8)) ! D(jd,iu)
766 enddo
767 endif
768
769C-------- Scatter filter of desired matrix elements
770 do j = 1,numh(iio)
771 jo = listh(listhptr(iio)+j)
772 listed(jo) = .true.
773 enddo
774
775C Loading V_ion/V_so
776 Vi(1:no) = 0.0_dp
777 V_so(1:2,1:2,1:no) = dcmplx(0.0d0,0.0d0)
778
779C-------- Find matrix elements with other neighbour orbitals
780 do jno = 1,nno
781 jo = iono(jno)
782
783 if (listed(jo)) then
784
785C---------- Loop on KB projectors
786 ko = lastkb(ka-1)
787 KB_loop: do
788 koa = -iphKB(ko+1)
789 spp => species(ks)
790 l = spp%pj_l(koa)
791
792c----------- Compute Vion
793 if ( l.eq.0 ) then
794 epsk(1) = epskb(ks,koa)
795 Vit = epsk(1) * Ski(koa,ino) * Ski(koa,jno)
796 Vi(jo) = Vi(jo) + Vit
797 if (.not. matrix_elements_only) then
798 Enl = Enl + Di(jo) * Vit
799 CVj = epsk(1) * Ski(koa,jno)
800 Cijk = 2.0_dp * Di(jo) * CVj
801 do ix = 1,3
802 fik = Cijk * grSki(ix,koa,ino)
803 fa(ix,ia) = fa(ix,ia) - fik
804 fa(ix,kua) = fa(ix,kua) + fik
805 do jx = 1,3
806 stress(jx,ix) = stress(jx,ix) +
807 & xno(jx,ino) * fik / volume
808 enddo
809 enddo
810 endif
811 ko = ko + 1
812
813c----------- Compute Vion from j+/-1/2 and V_so
814 else
815 koa1 = -iphKB(ko+1)
816 koa2 = -iphKB(ko+2*(2*l+1))
817 epsk(1) = epskb(ks,koa1)
818 epsk(2) = epskb(ks,koa2)
819
820 call calc_Vj_offsiteSO( l, epsk, Ski(koa1:koa2,ino),
821 & Ski(koa1:koa2,jno), grSki(:,koa1:koa2,ino),
822 & grSki(:,koa1:koa2,jno), Vit, V_sot, F_so )
823 Vi(jo) = Vi(jo) + Vit
824 V_so(1:2,1:2,jo)= V_so(1:2,1:2,jo) + V_sot(1:2,1:2)
825
826c------------ Forces & SO contribution to E_NL
827 if (.not. matrix_elements_only) then
828 Enl = Enl + Di(jo) * Vit
829
830 E_offsiteSO(1) = E_offsiteSO(1) + V_sot(1,1)*Ds(1,1,jo) ! V(iu,ju)*D(ju,iu)
831 E_offsiteSO(2) = E_offsiteSO(2) + V_sot(2,2)*Ds(2,2,jo) ! V(id,jd)*D(jd,id)
832 E_offsiteSO(3) = E_offsiteSO(3) + V_sot(1,2)*Ds(2,1,jo) ! V(iu,jd)*D(jd,iu)
833 E_offsiteSO(4) = E_offsiteSO(4) + V_sot(2,1)*Ds(1,2,jo) ! V(id,ju)*D(ju,id)
834
835 do ix = 1,3
836 fik = 2.0_dp*dreal(Ds(1,1,jo)*F_so(ix,1,1) +
837 & Ds(2,2,jo)*F_so(ix,2,2) +
838 & Ds(2,1,jo)*F_so(ix,1,2) +
839 & Ds(1,2,jo)*F_so(ix,2,1) )
840 fa(ix,ia) = fa(ix,ia) - fik
841 fa(ix,kua) = fa(ix,kua) + fik
842 do jx = 1,3
843 stress(jx,ix) = stress(jx,ix) +
844 & xno(jx,ino) * fik / volume
845 enddo
846 enddo
847 endif
848 ko = ko+2*(2*l+1)
849 endif
850 if ( ko.ge.lastkb(ka) ) exit KB_loop
851 enddo KB_loop
852
853 endif ! listed
854 enddo ! jno orbitals
855
856C-------- Pick up contributions to H and restore Di and Vi
857 do j = 1,numh(iio)
858 ind = listhptr(iio)+j
859 jo = listh(ind)
860 H0(ind) = H0(ind) + Vi(jo)
861 H0_offsiteSO(ind,1) = H0_offsiteSO(ind,1) + V_so(1,1,jo)
862 H0_offsiteSO(ind,2) = H0_offsiteSO(ind,2) + V_so(2,2,jo)
863 H0_offsiteSO(ind,3) = H0_offsiteSO(ind,3) + V_so(1,2,jo)
864 H0_offsiteSO(ind,4) = H0_offsiteSO(ind,4) + V_so(2,1,jo)
865
866
867C Careful with this Vi()
868 Vi(jo) = 0.0d0
869 listed(jo) = .false.
870 enddo
871 endif ! Atom in UC?
872
873 endif ! iio .gt. 0
874 enddo ! ino AOs
875 enddo ! atoms with KB projectors loop
876
877 if (.not. matrix_elements_only) then
878 Enl_offsiteSO = sum( dreal(E_offsiteSO(1:4)) )
879 endif
880
881C Deallocate local memory
882
883 call reset_neighbour_arrays( )
884 call de_alloc( grSki, 'grSki', 'nlefsm_offsiteSO' )
885 call de_alloc( Ski, 'Ski', 'nlefsm_offsiteSO' )
886 call de_alloc( xno, 'xno', 'nlefsm_offsiteSO' )
887 call de_alloc( iono, 'iono', 'nlefsm_offsiteSO' )
888 call de_alloc( iano, 'iano', 'nlefsm_offsiteSO' )
889
890 call de_alloc( listedall, 'listedall', 'nlefsm_offsiteSO' )
891 call de_alloc( listed, 'listed', 'nlefsm_offsiteSO' )
892 call de_alloc( Vi, 'Vi', 'nlefsm_offsiteSO' )
893 deallocate( V_so )
894
895 if (.not. matrix_elements_only) then
896 call de_alloc( Di, 'Di', 'nlefsm_offsiteSO' )
897 deallocate( Ds )
898 endif
899
900 call timer( 'nlefsm', 2 )
901
902 end subroutine nlefsm_offsiteSO
903
904c-----------------------------------------------------------------------
905c
906!> Evaluates:
907!! <i|V_NL|j>, where V_NL= Sum_{j,mj} |V,j,mj><V,j,mj|
908c
909c-----------------------------------------------------------------------
910 subroutine calc_Vj_offsiteSO( l, epskb, Ski, Skj, grSki, grSkj,
911 & V_ion, V_so, F_so )
912
913 use siesta_options, only: so_strength ! overall factor
914
915 implicit none
916
917 integer , intent(in) :: l
918 real(dp) , intent(in) :: epskb(2)
919 real(dp) , intent(in) :: Ski(-l:l,2), Skj(-l:l,2)
920 real(dp) , intent(in) :: grSki(3,-l:l,2), grSkj(3,-l:l,2)
921 real(dp) , intent(out) :: V_ion
922 complex(dp) , intent(out) :: F_so(3,2,2)
923 complex(dp) , intent(out) :: V_so(2,2)
924
925
926 integer :: J, ij, imj, m, is
927 real(dp) :: aj, amj, al, a2l1, fac, facm,
928 & epskpm, V_iont, cp, cm, facpm
929
930 real(dp) :: cg(2*(2*l+1),2)
931 complex(dp):: u(-l:l,-l:l)
932 complex(dp):: SVi(2), SVj(2), grSVi(3,2)
933
934 external :: die
935c-----------------------------------------------------------------------
936
937c---- set constants and factors
938 al = dble(l)
939 a2l1 = dble( 2*l+1 )
940
941c---- load Clebsch-Gordan coefficients; cg(J,+-)
942 J = 0
943 cg(:,:) = 0.0_dp
944 do ij = 1, 2
945 aj = al + (2*ij-3)*0.5d0 ! j(ij=1)=l-1/2; j(ij=2)=l+1/2
946 facpm= (-1.0d0)**(aj-al-0.5d0) ! +/- sign
947 do imj = 1, nint(2*aj)+1 ! Degeneracy for j
948 amj = -aj + dfloat(imj-1) ! mj value
949 J = J+1 ! (j,mj) index
950
951 cp = sqrt( (al+0.5d0+amj)/a2l1 )
952 cm = sqrt( (al+0.5d0-amj)/a2l1 )
953 if ( ij.eq. 1 ) then
954 cg(J,1) = cm*facpm ! <j-|up>
955 cg(J,2) = cp ! <j-|down>
956 else
957 cg(J,1) = cp*facpm ! <j+|up>
958 cg(J,2) = cm ! <j+|down>
959 endif
960 enddo
961 enddo
962
963c---- Ski(M)= <l,M|i> ; Si(m)= <l,m|i> = u(m,-M)*Ski(-M) + u(m,M)*Ski(M)
964 fac = 1.0d0/sqrt(2.0d0)
965 u(:,:) = cmplx(0.0d0,0.0d0)
966 u(0,0)= cmplx(1.0d0,0.0d0)
967 do m = 1, l
968 facm = fac*(-1.0d0)**m
969 u(-m,+M) = cmplx(1.0d0,0.0d0)*fac
970 u(-m,-M) = cmplx(0.0d0,1.0d0)*fac ! J. Cerda
971 u(+m,+M) = cmplx(1.0d0,0.0d0)*facm
972 u(+m,-M) =-cmplx(0.0d0,1.0d0)*facm ! J. Cerda
973 enddo
974
975c---- Load V_so
976 V_so= cmplx(0.0d0,0.0d0); F_so= cmplx(0.0d0,0.0d0)
977 J = 0
978 do ij = 1, 2
979 aj = al + (2*ij-3)*0.5d0 ! j value
980 do imj = 1, nint(2*aj)+1 ! Degeneracy for j
981 amj = -aj + dfloat(imj-1) ! mj value
982 J = J+1 ! (j,mj) index
983
984 SVi(1:2)= cmplx(0.0d0,0.0d0); SVj(1:2)= cmplx(0.0d0,0.0d0)
985 grSVi(1:3,1:2)= cmplx(0.0d0,0.0d0)
986 do is = 1, 2 ! spin loop
987
988c select correct m
989 if ( is.eq.1 ) then
990 m = nint(amj-0.5d0) ! up => m=mj-1/2
991 else
992 m = nint(amj+0.5d0) ! down => m=mj+1/2
993 endif
994
995 if ( iabs(m).le.l ) then
996 SVi(is)= Ski(+M,ij)*u(+m,M)
997 SVj(is)= Skj(+M,ij)*u(+m,M)
998 grSVi(1:3,is)= grSki(1:3,+M,ij)*u(+m,M)
999 if ( m.ne.0 ) then
1000 SVi(is)= SVi(is) + Ski(-M,ij)*u(+m,-M)
1001 SVj(is)= SVj(is) + Skj(-M,ij)*u(+m,-M)
1002 grSVi(1:3,is)= grSVi(1:3,is) +
1003 & grSki(1:3,-M,ij)*u(+m,-M)
1004 endif
1005 SVi(is) = SVi(is) * cg(J,is)
1006 SVj(is) = SVj(is) * cg(J,is)
1007
1008 grSVi(1:3,is) = grSVi(1:3,is) * cg(J,is)
1009 endif
1010 enddo ! is
1011
1012c up-up = <i,+|V,J><V,J|j,+>
1013 V_so(1,1) = V_so(1,1) + SVi(1) * epskb(ij) * conjg(SVj(1))
1014 F_so(:,1,1)= F_so(:,1,1)+ grSVi(:,1) * epskb(ij) * conjg(SVj(1))
1015
1016c down-down = <i,-|V,J><V,J|j,->
1017 V_so(2,2) = V_so(2,2) + SVi(2) * epskb(ij) * conjg(SVj(2))
1018 F_so(:,2,2)= F_so(:,2,2)+ grSVi(:,2) * epskb(ij) * conjg(SVj(2))
1019
1020c up-down = <i,+|V,J><V,J|j,->
1021 V_so(1,2) = V_so(1,2) + SVi(1) * epskb(ij) * conjg(SVj(2))
1022 F_so(:,1,2)= F_so(:,1,2)+ grSVi(:,1) * epskb(ij) * conjg(SVj(2))
1023
1024c down-up= <i,-|V,J><V,J|j,+>
1025 V_so(2,1) = V_so(2,1) + SVi(2) * epskb(ij) * conjg(SVj(1))
1026 F_so(:,2,1)= F_so(:,2,1)+ grSVi(:,2) * epskb(ij) * conjg(SVj(1))
1027
1028 enddo ! mj
1029 enddo ! ij
1030
1031cc--- debugging
1032 if ( cdabs(V_so(1,2)+conjg(V_so(2,1))).gt.1.0d-4 ) then
1033 write(6,'(a,2f12.6)') 'V_so(1,2)=',V_so(1,2)
1034 write(6,'(a,2f12.6)') 'V_so(2,1)=',V_so(2,1)
1035 call die('calc_Vj_LS: ERROR')
1036 endif
1037
1038c---- substract out V_ion
1039 epskpm = sqrt( epskb(1)*epskb(2) )
1040 epskpm = sign(epskpm,epskb(1))
1041
1042 V_ion = 0.0d0
1043 do M = -l, l
1044 V_iont = ( l**2 * Ski(M,1)*epskb(1)*Skj(M,1)
1045 & + (l+1)**2 * Ski(M,2)*epskb(2)*Skj(M,2)
1046 & + l*(l+1) * Ski(M,1)*epskpm *Skj(M,2)
1047 & + l*(l+1) * Ski(M,2)*epskpm *Skj(M,1) )/(a2l1**2)
1048 V_ion = V_ion + V_iont
1049 enddo
1050
1051 V_so(1,1) = V_so(1,1) - cmplx(1.0d0,0.0d0)*V_ion
1052 V_so(2,2) = V_so(2,2) - cmplx(1.0d0,0.0d0)*V_ion
1053
1054 ! Apply overall factor
1055 V_so = so_strength * V_so
1056 F_so = so_strength * F_so
1057
1058 return
1059 end subroutine calc_Vj_offsiteSO
1060
444 end module m_nlefsm1061 end module m_nlefsm
4451062
=== modified file 'Src/read_options.F90'
--- Src/read_options.F90 2018-04-17 13:07:32 +0000
+++ Src/read_options.F90 2018-04-22 14:22:29 +0000
@@ -198,6 +198,7 @@
198 endif198 endif
199199
200 ! Start by printing out spin-configuration200 ! Start by printing out spin-configuration
201 so_strength = fdf_get( 'SpinOrbitStrength',1.0_dp)
201 call print_spin_options()202 call print_spin_options()
202203
203 ! H setup only204 ! H setup only
204205
=== modified file 'Src/setup_H0.F'
--- Src/setup_H0.F 2017-06-23 19:49:18 +0000
+++ Src/setup_H0.F 2018-04-22 14:22:29 +0000
@@ -20,6 +20,10 @@
20 use sparse_matrices, only: H_so_2D20 use sparse_matrices, only: H_so_2D
21 use sparse_matrices, only: Dscf21 use sparse_matrices, only: Dscf
2222
23 use sparse_matrices, only: H0_offsiteSO
24 use m_nlefsm, only: nlefsm_offsiteSO
25 use m_spin, only: spin
26
23 use sparse_matrices, only: listh, listhptr, numh, maxnh27 use sparse_matrices, only: listh, listhptr, numh, maxnh
24 use siesta_geom28 use siesta_geom
25 use atmfuncs, only: uion29 use atmfuncs, only: uion
@@ -52,6 +56,13 @@
52 real(dp) :: dummy_E56 real(dp) :: dummy_E
53 integer :: ia, is57 integer :: ia, is
5458
59 real(dp) :: dummy_Eso
60 integer :: io, ispin, i, j
61 complex(dp) :: Hc, Dc
62#ifdef MPI
63 real(dp) :: buffer1
64#endif
65
55 real(dp), pointer :: H_val(:), H_so(:,:)66 real(dp), pointer :: H_val(:), H_so(:,:)
5667
57#ifdef DEBUG68#ifdef DEBUG
@@ -113,15 +124,62 @@
113!$OMP parallel workshare default(shared)124!$OMP parallel workshare default(shared)
114 H_val(:) = 0.0_dp125 H_val(:) = 0.0_dp
115!$OMP end parallel workshare126!$OMP end parallel workshare
116 call nlefsm(scell, na_u, na_s, isa, xa, indxua, 127
117 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB, 128 Eso = 0.0d0
118 & numh, listhptr, listh, numh, listhptr, listh, 129
119 & 1,130 if ( .not.spin%SO_offsite ) then
120 & dummy_dm, dummy_E, dummy_fa, dummy_stress,131 call nlefsm(scell, na_u, na_s, isa, xa, indxua,
121 & H_val,132 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB,
122 & matrix_elements_only=.true.) 133 & numh, listhptr, listh, numh, listhptr, listh,
123134 & 1,
124135 & dummy_dm, dummy_E, dummy_fa, dummy_stress,
136 & H_val,
137 & matrix_elements_only=.true.)
138 else
139 H0_offsiteSO=dcmplx(0.0d0,0.0d0)
140 call nlefsm_offsiteSO(scell, na_u, na_s, isa, xa, indxua,
141 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB,
142 & numh, listhptr, listh, numh, listhptr, listh,
143 & spin%Grid,
144 & dummy_E, dummy_Eso, dummy_fa,
145 & dummy_stress, H_val,
146 & matrix_elements_only=.true.)
147
148
149!
150! Dc IS NOT the dense matrix, it is just a complex number
151! (per each io index) used as an artifact to multiply the
152! elements of the H_SO times the corresponding elements of
153! DM in a such way that the result gives Re{Tr[H_SO*DM]}.
154!
155
156 do io = 1, maxnh
157
158!-------- Eso(u,u)
159 Dc = cmplx(Dscf(io,1),Dscf(io,5),kind=dp)
160 Hc = H0_offsiteSO(io,1)
161 Eso = Eso + real( Hc*Dc )
162!-------- Eso(d,d)
163 Dc = cmplx(Dscf(io,2),Dscf(io,6),kind=dp)
164 Hc = H0_offsiteSO(io,2)
165 Eso = Eso + real( Hc*Dc )
166!-------- Eso(u,d)
167 Dc = cmplx(Dscf(io,3),Dscf(io,4),kind=dp)
168 Hc = H0_offsiteSO(io,4)
169 Eso = Eso + real( Hc*Dc )
170!-------- Eso(d,u)
171 Dc = cmplx(Dscf(io,7),-Dscf(io,8),kind=dp)
172 Hc = H0_offsiteSO(io,3)
173 Eso = Eso + real( Hc*Dc )
174
175 enddo
176
177#ifdef MPI
178! Global reduction of Eso
179 call globalize_sum(Eso,buffer1)
180 Eso = buffer1
181#endif
182 endif
125! ..................183! ..................
126184
127! If in the future the spin-orbit routine is able to compute185! If in the future the spin-orbit routine is able to compute
@@ -129,17 +187,14 @@
129! computing forces and stresses, calling it in the first iteration187! computing forces and stresses, calling it in the first iteration
130! should be enough188! should be enough
131!189!
132 if ( spin%SO ) then190 if ( spin%SO_onsite ) then
133 H_so => val(H_so_2D)191 H_so => val(H_so_2D)
134!$OMP parallel workshare default(shared)192!$OMP parallel workshare default(shared)
135 H_so = 0._dp193 H_so = 0._dp
136!$OMP end parallel workshare194!$OMP end parallel workshare
137 call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,195 call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,
138 & maxnh,numh,listhptr,listh,Dscf,H_so,Eso)196 & maxnh,numh,listhptr,listh,Dscf,H_so,Eso)
139 else
140 Eso = 0._dp
141 end if197 end if
142
143198
144C This will take care of possible changes to the mesh and atomic-related199C This will take care of possible changes to the mesh and atomic-related
145C mesh structures for geometry changes200C mesh structures for geometry changes
@@ -150,7 +205,7 @@
150 & mscell, G2max, ntm,205 & mscell, G2max, ntm,
151 & maxnh, numh, listhptr, listh, datm,206 & maxnh, numh, listhptr, listh, datm,
152 & dummy_fa, dummy_stress)207 & dummy_fa, dummy_stress)
153 208
154 call timer('Setup_H0',2)209 call timer('Setup_H0',2)
155210
156#ifdef DEBUG211#ifdef DEBUG
157212
=== modified file 'Src/setup_hamiltonian.F'
--- Src/setup_hamiltonian.F 2018-03-30 23:16:29 +0000
+++ Src/setup_hamiltonian.F 2018-04-22 14:22:29 +0000
@@ -40,7 +40,10 @@
40 use parallel, only: Node40 use parallel, only: Node
41 use m_steps, only: istp41 use m_steps, only: istp
42 use m_ntm42 use m_ntm
43 use m_spin, only: spin43
44 use m_spin, only: spin
45 use sparse_matrices, only: H0_offsiteSO
46
44 use m_dipol47 use m_dipol
45 use alloc, only: re_alloc, de_alloc48 use alloc, only: re_alloc, de_alloc
46 use m_gamma49 use m_gamma
@@ -70,6 +73,9 @@
7073
71 real(dp), pointer :: H_vkb(:), H_kin(:), H_ldau(:,:), H_so(:,:)74 real(dp), pointer :: H_vkb(:), H_kin(:), H_ldau(:,:), H_so(:,:)
7275
76 complex(dp):: Hc, Dc
77 integer :: ind, i, j
78
73!------------------------------------------------------------------------- BEGIN79!------------------------------------------------------------------------- BEGIN
7480
75 call timer('setup_H',1)81 call timer('setup_H',1)
@@ -91,46 +97,46 @@
91!$OMP single97!$OMP single
92 H_kin => val(H_kin_1D)98 H_kin => val(H_kin_1D)
93 H_vkb => val(H_vkb_1D)99 H_vkb => val(H_vkb_1D)
94 if ( spin%SO ) then100 if ( spin%SO_onsite ) then
95 ! Sadly some compilers (g95), does101 ! Sadly some compilers (g95), does
96 ! not allow bounds for pointer assignments :(102 ! not allow bounds for pointer assignments :(
97 H_so => val(H_so_2D)103 H_so => val(H_so_2D)
98 end if104 end if
99!$OMP end single ! keep wait105!$OMP end single ! keep wait
100106
101 ! We do not need to set the non-spinor components107 if ( .not. spin%SO_offsite ) then
102 ! For non-colinear they are set down below,108 do ispin = 1, spin%spinor
103 ! while for spin-orbit they are set to the H_so initial109 if (ispin .le. 2) then
104 ! spin-orbit.110!$OMP do
105 111 do io = 1,maxnh
106 do ispin = 1, spin%spinor112 H(io,ispin) = H_kin(io) + H_vkb(io)
107!$OMP do113 end do
108 do io = 1,maxnh114!$OMP end do nowait
109 H(io,ispin) = H_kin(io) + H_vkb(io)115 else
110 end do116!$OMP do
111!$OMP end do nowait117 do io = 1,maxnh
112 end do118 H(io,ispin) = 0.0_dp
113119 end do
114 if ( spin%NCol ) then120!$OMP end do nowait
115121 end if
116!$OMP do collapse(2)122 end do
117 do ispin = 3 , spin%H123 end if
118 do io = 1, maxnh124
119 H(io,ispin) = 0._dp125 if ( spin%SO_onsite ) then
120 end do126!$OMP do collapse(2)
121 end do127 do ispin = 3 , spin%H
122!$OMP end do nowait128 do io = 1,maxnh
123
124 else if ( spin%SO ) then
125
126!$OMP do collapse(2)
127 do ispin = 3 , spin%H
128 do io = 1, maxnh
129 H(io,ispin) = H_so(io,ispin-2)129 H(io,ispin) = H_so(io,ispin-2)
130 end do130 end do
131 end do131 end do
132!$OMP end do nowait132!$OMP end do nowait
133133 else if ( spin%NCol ) then
134!$OMP do
135 do io = 1,maxnh
136 H(io,3) = 0._dp
137 H(io,4) = 0._dp
138 end do
139!$OMP end do nowait
134 end if140 end if
135 141
136! ..................142! ..................
@@ -146,6 +152,7 @@
146!$OMP single152!$OMP single
147 Ekin = 0.0_dp153 Ekin = 0.0_dp
148 Enl = 0.0_dp154 Enl = 0.0_dp
155 Eso = 0.0_dp
149!$OMP end single ! keep wait156!$OMP end single ! keep wait
150 157
151!$OMP do collapse(2), reduction(+:Ekin,Enl)158!$OMP do collapse(2), reduction(+:Ekin,Enl)
@@ -157,10 +164,39 @@
157 end do164 end do
158!$OMP end do nowait165!$OMP end do nowait
159166
160!$OMP single167!
161 Eso = 0._dp168! Dc IS NOT the dense matrix, it is just a complex number
162!$OMP end single169! (per each io index) used as an artifact to multiply the
163 if ( spin%SO ) then170! elements of the H_SO times the corresponding elements of
171! DM in a such way that the result gives Re{Tr[H_SO*DM]}.
172!
173
174 if( spin%SO_offsite ) then
175
176 do io = 1, maxnh
177
178!-------- Eso(u,u)
179 Dc = cmplx(Dscf(io,1),Dscf(io,5),kind=dp)
180 Hc = H0_offsiteSO(io,1)
181 Eso = Eso + real( Hc*Dc )
182!-------- Eso(d,d)
183 Dc = cmplx(Dscf(io,2),Dscf(io,6),kind=dp)
184 Hc = H0_offsiteSO(io,2)
185 Eso = Eso + real( Hc*Dc )
186!-------- Eso(u,d)
187 Dc = cmplx(Dscf(io,3),Dscf(io,4),kind=dp)
188 Hc = H0_offsiteSO(io,4)
189 Eso = Eso + real( Hc*Dc )
190!-------- Eso(d,u)
191 Dc = cmplx(Dscf(io,7),-Dscf(io,8),kind=dp)
192 Hc = H0_offsiteSO(io,3)
193 Eso = Eso + real( Hc*Dc )
194
195 enddo
196
197 endif
198
199 if ( spin%SO_onsite ) then
164!$OMP do reduction(+:Eso)200!$OMP do reduction(+:Eso)
165 do io = 1, maxnh201 do io = 1, maxnh
166 Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8)202 Eso = Eso + H_so(io,1)*Dscf(io,7) + H_so(io,2)*Dscf(io,8)
@@ -171,7 +207,7 @@
171 end if207 end if
172208
173!$OMP end parallel209!$OMP end parallel
174 210
175#ifdef MPI211#ifdef MPI
176 ! Global reduction of Ekin, Enl212 ! Global reduction of Ekin, Enl
177 call globalize_sum(Ekin,buffer1)213 call globalize_sum(Ekin,buffer1)
@@ -188,10 +224,14 @@
188! Non-SCF part of total energy224! Non-SCF part of total energy
189 call update_E0()225 call update_E0()
190226
227 if ( spin%SO_offsite ) then
228 H(:,:) = 0.0_dp
229 endif
230
191! Hubbard term for LDA+U: energy, forces, stress and matrix elements ....231! Hubbard term for LDA+U: energy, forces, stress and matrix elements ....
192 if( switch_ldau ) then232 if( switch_ldau ) then
193 if ( spin%NCol ) then233 if ( spin%NCol ) then
194 call die('LDA+U cannot be used with non-colinear spin.')234 call die('LDA+U cannot be used with non-collinear spin.')
195 end if235 end if
196 if ( spin%SO ) then236 if ( spin%SO ) then
197 call die('LDA+U cannot be used with spin-orbit coupling.')237 call die('LDA+U cannot be used with spin-orbit coupling.')
@@ -243,6 +283,29 @@
243 . Exc, Dxc, dipol, stress, fal, stressl,283 . Exc, Dxc, dipol, stress, fal, stressl,
244 . use_rhog_in)284 . use_rhog_in)
245285
286 if ( spin%SO_offsite ) then
287
288 do is = 1 , spin%spinor
289 do io = 1, maxnh
290 H(io,is) = H(io,is) + H_kin(io) + H_vkb(io)
291 enddo
292 enddo
293
294C------- H(u,u)
295 H(:,1) = H(:,1) + real(H0_offsiteSO(:,1))
296 H(:,5) = imag(H0_offsiteSO(:,1))
297C------- H(d,d)
298 H(:,2) = H(:,2) + real(H0_offsiteSO(:,2))
299 H(:,6) = imag(H0_offsiteSO(:,2))
300C------- H(u,d)
301 H(:,3) = H(:,3) + real(H0_offsiteSO(:,3))
302 H(:,4) = H(:,4) + imag(H0_offsiteSO(:,3))
303C------- H(d,u)
304 H(:,7) = H(:,7) + real(H0_offsiteSO(:,4))
305 H(:,8) = H(:,8) - imag(H0_offsiteSO(:,4))
306
307 endif
308
246 ! This statement will apply to iscf = 1, for example, when309 ! This statement will apply to iscf = 1, for example, when
247 ! we do not use rhog_in. Rhog here is always the charge used to310 ! we do not use rhog_in. Rhog here is always the charge used to
248 ! build H, that is, rhog_in.311 ! build H, that is, rhog_in.
249312
=== modified file 'Src/siesta_options.F90'
--- Src/siesta_options.F90 2018-04-17 13:07:32 +0000
+++ Src/siesta_options.F90 2018-04-22 14:22:29 +0000
@@ -27,7 +27,6 @@
27 ! -- pre 4.0 coordinate output logic -- to be implemented27 ! -- pre 4.0 coordinate output logic -- to be implemented
28 logical :: compat_pre_v4_dynamics ! General switch28 logical :: compat_pre_v4_dynamics ! General switch
2929
30
31 logical :: mix_scf_first ! Mix first SCF step?30 logical :: mix_scf_first ! Mix first SCF step?
32 logical :: mix_charge ! New: mix fourier components of rho31 logical :: mix_charge ! New: mix fourier components of rho
33 logical :: mixH ! Mix H instead of DM32 logical :: mixH ! Mix H instead of DM
@@ -234,10 +233,12 @@
234 real(dp) :: total_spin ! Total spin used in spin-polarized calculations233 real(dp) :: total_spin ! Total spin used in spin-polarized calculations
235 real(dp) :: tt ! Target temperature. Read in redata. Used in dynamics rout.234 real(dp) :: tt ! Target temperature. Read in redata. Used in dynamics rout.
236 real(dp) :: wmix ! Mixing weight for DM in SCF iteration235 real(dp) :: wmix ! Mixing weight for DM in SCF iteration
237 real(dp) :: wmixkick ! Mixing weight for DM in special 'kick' SCF steps236 real(dp) :: wmixkick ! Mixing weight for DM in special 'kick' SCF steps
238237
239 character(len=164) :: sname ! System name, used to initialise read238 character(len=164) :: sname ! System name, used to initialise read
240239
240 real(dp) :: so_strength ! Overall factor for spin-orbit (for advanced use only!)
241
241 integer, parameter :: SOLVE_DIAGON = 0242 integer, parameter :: SOLVE_DIAGON = 0
242 integer, parameter :: SOLVE_ORDERN = 1243 integer, parameter :: SOLVE_ORDERN = 1
243 integer, parameter :: SOLVE_TRANSI = 2244 integer, parameter :: SOLVE_TRANSI = 2
@@ -250,5 +251,5 @@
250 ! LUA-handle251 ! LUA-handle
251 type(luaState) :: LUA252 type(luaState) :: LUA
252#endif253#endif
253 254
254END MODULE siesta_options255END MODULE siesta_options
255256
=== modified file 'Src/sparse_matrices.F'
--- Src/sparse_matrices.F 2016-08-18 10:36:36 +0000
+++ Src/sparse_matrices.F 2018-04-22 14:22:29 +0000
@@ -31,6 +31,7 @@
3131
32 real(dp), public, pointer :: xijo(:,:)=>null()32 real(dp), public, pointer :: xijo(:,:)=>null()
3333
34 complex(dp), public, pointer :: H0_offsiteSO(:,:) => null()
3435
35 ! Pieces of H that do not depend on the SCF density matrix36 ! Pieces of H that do not depend on the SCF density matrix
36 ! Formerly there was a single array H0 for this37 ! Formerly there was a single array H0 for this
@@ -54,7 +55,8 @@
54 CONTAINS55 CONTAINS
5556
56 subroutine resetSparseMatrices( )57 subroutine resetSparseMatrices( )
57 use alloc, only : de_alloc58 use alloc, only : de_alloc
59 use m_spin, only : spin
5860
59 implicit none61 implicit none
6062
@@ -74,6 +76,10 @@
74 call delete( xij_2D ) ; nullify(xijo)76 call delete( xij_2D ) ; nullify(xijo)
7577
76 call delete( DM_history )78 call delete( DM_history )
79
80 if( spin%SO_offsite ) then
81 call de_alloc( H0_offsiteSO, 'H0_offsiteSO', 'sparseMat' )
82 endif
77 83
78 ! Using MixH is bad as several utilities84 ! Using MixH is bad as several utilities
79 ! are not relying on FoX, better to leave out85 ! are not relying on FoX, better to leave out
8086
=== modified file 'Src/spinorbit.f'
--- Src/spinorbit.f 2017-10-26 10:42:57 +0000
+++ Src/spinorbit.f 2018-04-22 14:22:29 +0000
@@ -38,7 +38,6 @@
38 use precision, only: dp38 use precision, only: dp
39 use atmfuncs39 use atmfuncs
40 use atm_types40 use atm_types
41 use fdf, only: fdf_get
42 use parallel, only: Node, Nodes41 use parallel, only: Node, Nodes
43 use parallelsubs, only: LocalToGlobalOrb42 use parallelsubs, only: LocalToGlobalOrb
4443
@@ -53,7 +52,6 @@
53! indexing technology)52! indexing technology)
5453
55 logical, save :: vso_setup = .false.54 logical, save :: vso_setup = .false.
56 real(dp), save :: so_strength = 1.0_dp
5755
58 integer, pointer, save :: nr(:)56 integer, pointer, save :: nr(:)
59 real(dp), pointer, save :: vso(:,:,:)57 real(dp), pointer, save :: vso(:,:,:)
@@ -140,8 +138,6 @@
140 call broadcast(r)138 call broadcast(r)
141 call broadcast(drdi)139 call broadcast(drdi)
142 140
143 so_strength = fdf_get('SpinOrbitStrength',1.0_dp)
144
145 end subroutine init_vso141 end subroutine init_vso
146142
147!------------------------------------------------143!------------------------------------------------
@@ -174,6 +170,7 @@
174C *********************************************************************170C *********************************************************************
175C171C
176 use m_mpi_utils, only: globalize_sum172 use m_mpi_utils, only: globalize_sum
173 use siesta_options, only: so_strength
177 implicit none174 implicit none
178175
179C Arguments176C Arguments
180177
=== modified file 'Src/state_analysis.F'
--- Src/state_analysis.F 2018-04-19 08:46:09 +0000
+++ Src/state_analysis.F 2018-04-22 14:22:29 +0000
@@ -22,7 +22,7 @@
22 & CartesianForce_to_ZmatForce22 & CartesianForce_to_ZmatForce
23 use atomlist, only : iaorb, iphorb, amass, no_u, lasto23 use atomlist, only : iaorb, iphorb, amass, no_u, lasto
24 use atomlist, only : indxuo24 use atomlist, only : indxuo
25 use m_spin, only : nspin, SpOrb25 use m_spin, only : spin
26 use m_fixed, only : fixed26 use m_fixed, only : fixed
27 use sparse_matrices27 use sparse_matrices
28 use siesta_geom28 use siesta_geom
@@ -167,7 +167,7 @@
167 endif167 endif
168168
169! Population and moment analysis 169! Population and moment analysis
170 if ( SpOrb .and. orbmoms) then170 if ( spin%SO .and. orbmoms) then
171 call moments( 1, na_u, no_u, maxnh, numh, listhptr,171 call moments( 1, na_u, no_u, maxnh, numh, listhptr,
172 . listh, S, Dscf, isa, lasto, iaorb, iphorb,172 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
173 . indxuo )173 . indxuo )
174174
=== modified file 'Src/state_init.F'
--- Src/state_init.F 2018-04-15 14:49:37 +0000
+++ Src/state_init.F 2018-04-22 14:22:29 +0000
@@ -26,6 +26,8 @@
26 use sparse_matrices, only: xijo, xij_2D26 use sparse_matrices, only: xijo, xij_2D
27 use sparse_matrices, only: S , S_1D27 use sparse_matrices, only: S , S_1D
2828
29 use sparse_matrices, only: H0_offsiteSO
30
29 use sparse_matrices, only: H_kin_1D, H_vkb_1D31 use sparse_matrices, only: H_kin_1D, H_vkb_1D
30 use sparse_matrices, only: H_ldau_2D, H_so_2D32 use sparse_matrices, only: H_ldau_2D, H_so_2D
3133
@@ -138,7 +140,6 @@
138 type(dData2D) :: tmp_2D140 type(dData2D) :: tmp_2D
139 real(dp) :: dummy_qspin(8)141 real(dp) :: dummy_qspin(8)
140142
141
142!------------------------------------------------------------------- BEGIN143!------------------------------------------------------------------- BEGIN
143 call timer( 'IterGeom', 1 )144 call timer( 'IterGeom', 1 )
144#ifdef DEBUG145#ifdef DEBUG
@@ -339,6 +340,7 @@
339 ! be higher than 1, hence we need to create "fake"340 ! be higher than 1, hence we need to create "fake"
340 ! containers and let the new<class> delete the old341 ! containers and let the new<class> delete the old
341 ! sparsity pattern342 ! sparsity pattern
343
342 nullify(numh,listhptr,listh)344 nullify(numh,listhptr,listh)
343 allocate(numh(no_l),listhptr(no_l))345 allocate(numh(no_l),listhptr(no_l))
344 ! We do not need to allocate listh346 ! We do not need to allocate listh
@@ -562,12 +564,17 @@
562 end if564 end if
563 end if565 end if
564 566
565 if ( spin%SO ) then567 if ( spin%SO_onsite ) then
566 write(oname,"(a,i0)") "H_so at geom step ", istep568 write(oname,"(a,i0)") "H_so (onsite) at geom step ", istep
567 call newdSpData2D(sparse_pattern,spin%H - 2,569 call newdSpData2D(sparse_pattern,spin%H - 2,
568 & block_dist,H_so_2D,name=oname)570 & block_dist,H_so_2D,name=oname)
569 end if571 end if
570572
573 if ( spin%SO_offsite ) then
574 call re_alloc(H0_offsiteSO, 1,maxnh, 1,4, 'H0_offsiteSO',
575 $ 'state_init')
576 endif
577
571 write(oname,"(a,i0)") "S at geom step ", istep578 write(oname,"(a,i0)") "S at geom step ", istep
572 call newdSpData1D(sparse_pattern,block_dist,S_1D,name=oname)579 call newdSpData1D(sparse_pattern,block_dist,S_1D,name=oname)
573 if (ionode) call print_type(S_1D)580 if (ionode) call print_type(S_1D)
@@ -585,6 +592,7 @@
585! Initialize density matrix592! Initialize density matrix
586 ! The resizing of Dscf is done inside new_dm593 ! The resizing of Dscf is done inside new_dm
587 call new_DM(auxchanged, DM_history, DM_2D, EDM_2D)594 call new_DM(auxchanged, DM_history, DM_2D, EDM_2D)
595
588 Dscf => val(DM_2D)596 Dscf => val(DM_2D)
589 Escf => val(EDM_2D)597 Escf => val(EDM_2D)
590 if (spin%H > 1) call print_spin(dummy_qspin)598 if (spin%H > 1) call print_spin(dummy_qspin)
591599
=== modified file 'Tests/Makefile'
--- Tests/Makefile 2018-01-04 18:49:12 +0000
+++ Tests/Makefile 2018-04-22 14:22:29 +0000
@@ -75,6 +75,8 @@
75 sih sih_fire sih_op_broyden \75 sih sih_fire sih_op_broyden \
76 si-optical si_pdos_kgrid si_pdos_gamma \76 si-optical si_pdos_kgrid si_pdos_gamma \
77 sinw sinw_2 \77 sinw sinw_2 \
78 offsite_SOC_Pt2_xx offsite_SOC_Pt2_xz offsite_SOC_Pt2_zy offsite_SOC_Pt2_zz \
79 onsite_SOC_Pt2_xx onsite_SOC_Pt2_xz onsite_SOC_Pt2_zy onsite_SOC_Pt2_zz \
78 var_cell \80 var_cell \
79 wannier \81 wannier \
80 zmatrix \82 zmatrix \
@@ -83,9 +85,12 @@
83# These tests are extremely time consuming and85# These tests are extremely time consuming and
84# should only be runned sometimes86# should only be runned sometimes
85# Currently they may be runned individually.87# Currently they may be runned individually.
86# SOC_FePt_xx SOC_FePt_xz SOC_FePt_zy SOC_FePt_zz88# offsite_SOC_FePt_xx offsite_SOC_FePt_xz offsite_SOC_FePt_zy offsite_SOC_FePt_zz
87tests_soc = SOC_Pt2_xx SOC_Pt2_xz SOC_Pt2_zy SOC_Pt2_zz89# onsite_SOC_FePt_xx onsite_SOC_FePt_xz onsite_SOC_FePt_zy onsite_SOC_FePt_zz
88tests_soc += SOC_FePt_xx SOC_FePt_xz SOC_FePt_zy SOC_FePt_zz90tests_soc_offsite = offsite_SOC_Pt2_xx offsite_SOC_Pt2_xz offsite_SOC_Pt2_zy offsite_SOC_Pt2_zz
91tests_soc_offsite += offsite_SOC_FePt_xx offsite_SOC_FePt_xz offsite_SOC_FePt_zy offsite_SOC_FePt_zz
92tests_soc_onsite = onsite_SOC_Pt2_xx onsite_SOC_Pt2_xz onsite_SOC_Pt2_zy onsite_SOC_Pt2_zz
93tests_soc_onsite += onsite_SOC_FePt_xx onsite_SOC_FePt_xz onsite_SOC_FePt_zy onsite_SOC_FePt_zz
8994
90# Tests only applicable for LUA95# Tests only applicable for LUA
91tests_lua = lua_si111 lua_h2o96tests_lua = lua_si111 lua_h2o
@@ -94,13 +99,13 @@
94tests_flos = flos_h2o_lbfgs flos_h2o_fire flos_h2o_meshcutoff flos_h2o_neb99tests_flos = flos_h2o_lbfgs flos_h2o_fire flos_h2o_meshcutoff flos_h2o_neb
95100
96# Accumulated variable for ALL tests101# Accumulated variable for ALL tests
97tests_all = $(tests) $(tests_soc) $(tests_lua) $(tests_flos)102tests_all = $(tests) $(tests_soc_offsite) $(tests_soc_onsite) $(tests_lua) $(tests_flos)
98103
99all: $(tests)104all: $(tests)
100105
101# Define test specific targets:106# Define test specific targets:
102tests: $(tests)107tests: $(tests)
103tests-soc: $(tests_soc)108tests-soc: $(tests_soc_offsite) $(tests_soc_onsite)
104tests-lua: $(tests_lua)109tests-lua: $(tests_lua)
105tests-flos: $(tests_flos)110tests-flos: $(tests_flos)
106111
107112
=== removed file 'Tests/Pseudos/Fe_SOC.psf'
--- Tests/Pseudos/Fe_SOC.psf 2016-05-23 07:56:19 +0000
+++ Tests/Pseudos/Fe_SOC.psf 1970-01-01 00:00:00 +0000
@@ -1,2831 +0,0 @@
1 Fe pb rel pcec
2 ATM 3.2.2 29-FEB-12 Troullier-Martins
3 4s 2.00r r= 2.00/4p 0.00r r= 2.47/3d 6.00r r= 0.59/4f 0.00r r= 2.00/
4 4 3 1123 0.953366221795E-04 0.125000000000E-01 8.00000000000
5 Radial grid follows
6 0.119918708213E-05 0.241345808087E-05 0.364300272851E-05 0.488801314393E-05
7 0.614868386252E-05 0.742521186666E-05 0.871779661643E-05 0.100266400808E-04
8 0.113519467694E-04 0.126939237638E-04 0.140527807509E-04 0.154287300547E-04
9 0.168219866701E-04 0.182327682964E-04 0.196612953710E-04 0.211077911042E-04
10 0.225724815139E-04 0.240555954609E-04 0.255573646848E-04 0.270780238401E-04
11 0.286178105329E-04 0.301769653581E-04 0.317557319366E-04 0.333543569540E-04
12 0.349730901988E-04 0.366121846012E-04 0.382718962731E-04 0.399524845479E-04
13 0.416542120209E-04 0.433773445904E-04 0.451221514994E-04 0.468889053776E-04
14 0.486778822838E-04 0.504893617493E-04 0.523236268215E-04 0.541809641081E-04
15 0.560616638217E-04 0.579660198255E-04 0.598943296790E-04 0.618468946845E-04
16 0.638240199344E-04 0.658260143584E-04 0.678531907722E-04 0.699058659264E-04
17 0.719843605555E-04 0.740889994285E-04 0.762201113997E-04 0.783780294595E-04
18 0.805630907870E-04 0.827756368026E-04 0.850160132210E-04 0.872845701056E-04
19 0.895816619230E-04 0.919076475986E-04 0.942628905723E-04 0.966477588555E-04
20 0.990626250889E-04 0.101507866600E-03 0.103983865463E-03 0.106491008558E-03
21 0.109029687631E-03 0.111600299356E-03 0.114203245395E-03 0.116838932465E-03
22 0.119507772397E-03 0.122210182203E-03 0.124946584140E-03 0.127717405776E-03
23 0.130523080058E-03 0.133364045377E-03 0.136240745641E-03 0.139153630340E-03
24 0.142103154618E-03 0.145089779345E-03 0.148113971185E-03 0.151176202677E-03
25 0.154276952298E-03 0.157416704549E-03 0.160595950021E-03 0.163815185478E-03
26 0.167074913932E-03 0.170375644723E-03 0.173717893596E-03 0.177102182784E-03
27 0.180529041090E-03 0.183999003967E-03 0.187512613604E-03 0.191070419010E-03
28 0.194672976098E-03 0.198320847777E-03 0.202014604032E-03 0.205754822022E-03
29 0.209542086162E-03 0.213376988220E-03 0.217260127409E-03 0.221192110475E-03
30 0.225173551800E-03 0.229205073492E-03 0.233287305484E-03 0.237420885633E-03
31 0.241606459820E-03 0.245844682049E-03 0.250136214550E-03 0.254481727886E-03
32 0.258881901050E-03 0.263337421579E-03 0.267848985658E-03 0.272417298226E-03
33 0.277043073093E-03 0.281727033044E-03 0.286469909959E-03 0.291272444922E-03
34 0.296135388338E-03 0.301059500051E-03 0.306045549466E-03 0.311094315661E-03
35 0.316206587517E-03 0.321383163837E-03 0.326624853472E-03 0.331932475445E-03
36 0.337306859085E-03 0.342748844148E-03 0.348259280957E-03 0.353839030528E-03
37 0.359488964709E-03 0.365209966313E-03 0.371002929259E-03 0.376868758708E-03
38 0.382808371208E-03 0.388822694837E-03 0.394912669344E-03 0.401079246301E-03
39 0.407323389246E-03 0.413646073841E-03 0.420048288018E-03 0.426531032136E-03
40 0.433095319136E-03 0.439742174703E-03 0.446472637420E-03 0.453287758936E-03
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