Siesta

Merge lp:~nickpapior/siesta/4.0-trs into lp:siesta/4.0

  1. 4.0-trs
  2. Merge into rel-4.0
Proposed by Nick Papior
Status: Merged
Merged at revision: 564
Proposed branch: lp:~nickpapior/siesta/4.0-trs
Merge into: lp:siesta/4.0
Diff against target: 466 lines (+97/-141)
8 files modified
Docs/siesta.tex (+5/-4)
Src/Makefile (+4/-4)
Src/diag2g.F (+23/-26)
Src/diag2k.F (+50/-95)
Src/kpoint_grid.F90 (+7/-5)
Src/kpoint_pdos.F90 (+7/-5)
Src/mulliken.F (+0/-1)
version.info (+1/-1)
To merge this branch: bzr merge lp:~nickpapior/siesta/4.0-trs
Reviewer Review Type Date Requested Status
Nick Papior Needs Resubmitting
Ramon Cuadrado (community) Needs Information
Alberto Garcia Pending
Review via email: mp+336912@code.launchpad.net

Description of the change

Removed TRS in the diag2k code.

Also made it default to not apply TRS for the kpoint generation for non-colinear spin.

I ran the fe_noncol_kp test. And only saw that it converges faster using the new code.
The results are not exactly the same (even when mpirun -np 1), so I can't comment on this.

Probably this code needs revision from Ramon.

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lp:~nickpapior/siesta/4.0-trs updated
556. By Nick Papior

Further cleaned interface to clear out an inconsistency in the code

Revision history for this message
Alberto Garcia (albertog) wrote :

It looks good to me, but I will wait for Ramón's opinion.

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

Super, I agree! :)

Revision history for this message
Ramon Cuadrado (ramon-cuadrado) wrote :

Hi Nick, Alberto,

   It seems that diag2k.F is ok. However, do you mind to send me the output that you got for fe_noncoll.fdf? The one that you comment that it does not give the same results? Thanks.

Cheers,
Ramón

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

I cannot attach the output, but I send it offsite.

lp:~nickpapior/siesta/4.0-trs updated
557. By Nick Papior

Merged 4.0

558. By Nick Papior

Stream-lined NC mulliken output with 4.1

559. By Nick Papior

Merged 4.0 into trs

560. By Nick Papior

Fixed documentation for TRS

561. By Nick Papior

Patched diag2[gk] to conform to sign-conventions in 4.1

This also lead to the discovery of a sign error in the phases.
So now everything in 4.0 is the same as 4.1 (for non-collinear).

I have checked fe_clust_noncollinear and FeO.
Both yield, exactly the same output before and after this commit.

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

Amended!

review: Needs Resubmitting

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1=== modified file 'Docs/siesta.tex'
2--- Docs/siesta.tex 2018-04-09 13:45:49 +0000
3+++ Docs/siesta.tex 2018-04-12 11:54:08 +0000
4@@ -2779,13 +2779,14 @@
5 \item[{\bf TimeReversalSymmetryForKpoints}] ({\it boolean}):
6 \index{TimeReversalSymmetryForKpoints@{\bf TimeReversalSymmetryForKpoints}}
7
8-If {\tt .true.}, the k-points in the BZ generated by the methods above
9-are paired as (k,-k) and only one member of the pair is retained. This
10+If {\tt .true.}, the $k$-points in the BZ generated by the methods above
11+are paired as ($k$,$-k$) and only one member of the pair is retained. This
12 symmetry is valid in the absence of external magnetic fields or
13-spin-orbit interaction.
14+non-collinear/spin-orbit interaction.
15
16 {\it Default value:} {\tt .true.} unless the option {\bf SpinSpiral}
17-is used. In this case time-reversal-symmetry is broken explicitly.
18+is used. In this case time-reversal-symmetry is broken explicitly. It is also default {\tt
19+ .false.} for non-collinear calculations.
20
21 \end{description}
22
23
24=== modified file 'Src/Makefile'
25--- Src/Makefile 2018-04-11 09:23:27 +0000
26+++ Src/Makefile 2018-04-12 11:54:08 +0000
27@@ -558,10 +558,10 @@
28 kinefsm.o: alloc.o atmfuncs.o mneighb.o new_matel.o parallel.o parallelsubs.o
29 kinefsm.o: precision.o
30 kpoint_convert.o: precision.o sys.o units.o
31-kpoint_grid.o: find_kgrid.o minvec.o parallel.o precision.o siesta_cml.o
32-kpoint_grid.o: siesta_options.o sys.o units.o
33-kpoint_pdos.o: find_kgrid.o minvec.o parallel.o precision.o siesta_options.o
34-kpoint_pdos.o: sys.o units.o
35+kpoint_grid.o: find_kgrid.o m_spin.o minvec.o parallel.o precision.o
36+kpoint_grid.o: siesta_cml.o siesta_options.o sys.o units.o
37+kpoint_pdos.o: find_kgrid.o m_spin.o minvec.o parallel.o precision.o
38+kpoint_pdos.o: siesta_options.o sys.o units.o
39 ksv.o: alloc.o atmfuncs.o densematrix.o ksvinit.o parallel.o precision.o sys.o
40 ksvinit.o: alloc.o parallel.o precision.o sys.o
41 listsc.o: alloc.o
42
43=== modified file 'Src/diag2g.F'
44--- Src/diag2g.F 2016-01-25 16:00:16 +0000
45+++ Src/diag2g.F 2018-04-12 11:54:08 +0000
46@@ -99,7 +99,7 @@
47 logical getD
48
49 ! Internal variables .............................................
50- real(dp) psi(2,2,nuotot,2*nuo)
51+ complex(dp) :: psi(2,nuotot,2*nuo)
52 complex(dp),dimension(:,:,:,:), allocatable :: Haux, Saux
53 complex(dp),dimension(:,:), allocatable :: caux
54
55@@ -196,8 +196,8 @@
56 if (abs(qe).gt.occtol) then
57 if (Node.eq.BNode) then
58 do j = 1,nuotot
59- caux(1,j)=dcmplx( psi(1,1,j,iie), psi(2,1,j,iie)) ! c_{i,up}
60- caux(2,j)=dcmplx( psi(1,2,j,iie), psi(2,2,j,iie)) ! c_{i,dn}
61+ caux(1,j) = psi(1,j,iie) ! c_{i,up}
62+ caux(2,j) = psi(2,j,iie) ! c_{i,dn}
63 enddo
64 endif
65 #ifdef MPI
66@@ -211,45 +211,42 @@
67 ind = listdptr(io) + j
68 jo = listd(ind)
69
70-! | ------- 1,1 ------- ------- 2,1 ------- |
71-! | c_{j,up} c_{i,up}^* c_{j,dn} c_{i,up)^* |
72-! D_{j,i} = | |
73-! | ------- 1,2 ------- ------- 2,2 ------- |
74-! | c_{j,up} c_{i,dn}^* c_{j,dn} c_{i,dn)^* |
75+! | ------- 1,1 ------- ------- 1,2 ------- |
76+! | c_{j,up}^* c_{i,up} c_{j,dn}^* c_{i,up) |
77+! D_{j,i} = | |
78+! | ------- 2,1 ------- ------- 2,2 ------- |
79+! | c_{j,up}^* c_{i,dn} c_{j,dn}^* c_{i,dn) |
80 !
81 !------- 1,1 -----------------------------------------------------------
82- D11 = dconjg(caux(1,iio)) * caux(1,jo)
83+ D11 = dconjg(caux(1,jo)) * caux(1,iio)
84 !------- 2,2 -----------------------------------------------------------
85- D22 = dconjg(caux(2,iio)) * caux(2,jo)
86+ D22 = dconjg(caux(2,jo)) * caux(2,iio)
87+!------- 1,2 -----------------------------------------------------------
88+ D12 = dconjg(caux(2,jo)) * caux(1,iio)
89 !------- 2,1 -----------------------------------------------------------
90- D12 = dconjg(caux(1,iio)) * caux(2,jo)
91-!------- 1,2 -----------------------------------------------------------
92- D21 = dconjg(caux(2,iio)) * caux(1,jo)
93-
94-!------------ Density matrix has to be hermitian ----------------------
95- D11 = 0.5_dp * (D11 + dconjg(D11))
96- D22 = 0.5_dp * (D22 + dconjg(D22))
97+ D21 = dconjg(caux(1,jo)) * caux(2,iio)
98+
99+ ! Make D12/D21 Hermitian
100 D12 = 0.5_dp * (D12 + dconjg(D21))
101- D21 = dconjg(D12)
102
103 ! Add contribution to density matrices of unit-cell orbitals
104 ! ----------------------------------------------------------------
105-! | D11 = D_{j,i}(1) D21 = D_{j,i}(3)-i D_{j,i}(4) |
106-! | D12 = D_{i,j}(3)+i D_{i,j}(4) D22 = D_{j,i}(2) |
107-! ----------------------------------------------------------------
108-! ----------------------------------------------------------------
109-! | D11 = Dnew(1) D21 = Dnew(3)-i Dnew(4) |
110-! | D12 = Dnew(3)+i Dnew(4) D22 = Dnew(2) |
111+! | D11 = D_{j,i}(1) D12 = D_{j,i}(3)+i D_{j,i}(4) |
112+! | D12 = D_{i,j}(3)-i D_{i,j}(4) D22 = D_{j,i}(2) |
113+! ----------------------------------------------------------------
114+! ----------------------------------------------------------------
115+! | D11 = Dnew(1) D12 = Dnew(3)+i Dnew(4) |
116+! | D21 = Dnew(3)-i Dnew(4) D22 = Dnew(2) |
117 ! ----------------------------------------------------------------
118 Dnew(ind,1) = Dnew(ind,1) + dreal(D11) * qe
119 Dnew(ind,2) = Dnew(ind,2) + dreal(D22) * qe
120 Dnew(ind,3) = Dnew(ind,3) + dreal(D12) * qe
121- Dnew(ind,4) = Dnew(ind,4) + dimag(D12) * qe
122+ Dnew(ind,4) = Dnew(ind,4) - dimag(D12) * qe
123
124 Enew(ind,1) = Enew(ind,1) + dreal(D11) * ee
125 Enew(ind,2) = Enew(ind,2) + dreal(D22) * ee
126 Enew(ind,3) = Enew(ind,3) + dreal(D12) * ee
127- Enew(ind,4) = Enew(ind,4) + dimag(D12) * ee
128+ Enew(ind,4) = Enew(ind,4) - dimag(D12) * ee
129
130 enddo
131 enddo
132
133=== modified file 'Src/diag2k.F'
134--- Src/diag2k.F 2016-01-25 16:00:16 +0000
135+++ Src/diag2k.F 2018-04-12 11:54:08 +0000
136@@ -109,13 +109,12 @@
137 real(dp) kpoint(3,nk), wk(nk), xij(3,maxnh)
138 real(dp) e1, e2, ef, eo(maxo*4,nk), qo(maxo*4,nk)
139 real(dp) occtol, qtot, temp, Entropy
140-
141+ complex(dp) :: psi(2,nuotot,nuo*2)
142+
143 logical getD
144
145 ! TEMPOS, INTERNAL VARIABLES etc.
146
147- real(dp) psi(2,2,nuotot,nuo*2)
148-
149 integer BNode, BTest, ie, ierror, iie, ik, ind, io, iio
150 integer iuo, j, jo, juo, neigneeded
151 real(dp) ee, qe, t
152@@ -123,9 +122,9 @@
153 ! Haux(js,juo,is,iuo) = <js,juo|H|is,iuo>
154 ! Indices is and js are for spin components
155 ! Indices iuo and juo are for orbital components
156- complex(dp),dimension(:,:,:,:), allocatable :: Haux, Saux
157+ complex(dp),dimension(:,:,:,:), allocatable, target :: Haux, Saux
158
159- complex(dp),dimension(:,:,:,:), allocatable :: Dkc, Ekc
160+ complex(dp),dimension(:,:,:,:), pointer :: Dkc, Ekc
161 complex(dp) :: cicj
162 complex(dp) :: D11, D22, D12, D21
163 complex(dp),dimension(:,:), allocatable :: caux
164@@ -144,12 +143,10 @@
165 call memory('A','Z',MColl*nuotot*MColl*nuo,'diag2k')
166 allocate(Saux(MColl,nuotot,MColl,nuo))
167 call memory('A','Z',MColl*nuotot*MColl*nuo,'diag2k')
168- allocate(Dkc(MColl,nuotot,MColl,nuo))
169- call memory('A','Z',MColl*nuotot*MColl*nuo,'diag2k')
170- allocate(Ekc(MColl,nuotot,MColl,nuo))
171- call memory('A','Z',MColl*nuotot*MColl*nuo,'diag2k')
172- allocate(caux(MColl,MColl*nuotot))
173- call memory('A','Z',MColl*MColl*nuotot,'diag2k')
174+ Dkc => Haux
175+ Ekc => Saux
176+ allocate(caux(MColl,nuotot))
177+ call memory('A','Z',MColl*nuotot,'diag2k')
178
179 eo = 0.0_dp
180
181@@ -174,7 +171,7 @@
182 kxij = kpoint(1,ik) * xij(1,ind) +
183 . kpoint(2,ik) * xij(2,ind) +
184 . kpoint(3,ik) * xij(3,ind)
185- kphs = cdexp(dcmplx(0.0_dp, 1.0_dp)*kxij)
186+ kphs = cdexp(dcmplx(0.0_dp, -1.0_dp)*kxij)
187
188 Saux(1,juo,1,iuo) = Saux(1,juo,1,iuo) + S(ind) * kphs
189 Saux(2,juo,2,iuo) = Saux(2,juo,2,iuo) + S(ind) * kphs
190@@ -243,7 +240,7 @@
191 kxij = kpoint(1,ik) * xij(1,ind) +
192 . kpoint(2,ik) * xij(2,ind) +
193 . kpoint(3,ik) * xij(3,ind)
194- kphs = cdexp(dcmplx(0.0_dp, 1.0_dp)*kxij)
195+ kphs = cdexp(dcmplx(0.0_dp, -1.0_dp)*kxij)
196
197 Saux(1,juo,1,iuo) = Saux(1,juo,1,iuo) + S(ind) * kphs
198 Saux(2,juo,2,iuo) = Saux(2,juo,2,iuo) + S(ind) * kphs
199@@ -274,7 +271,7 @@
200 kxij = kpoint(1,ik) * xij(1,ind) +
201 . kpoint(2,ik) * xij(2,ind) +
202 . kpoint(3,ik) * xij(3,ind)
203- kphs = cdexp(dcmplx(0.0_dp, 1.0_dp)*kxij)
204+ kphs = cdexp(dcmplx(0.0_dp, -1.0_dp)*kxij)
205
206 Saux(1,juo,1,iuo) = Saux(1,juo,1,iuo) + S(ind) * kphs
207 Saux(2,juo,2,iuo) = Saux(2,juo,2,iuo) + S(ind) * kphs
208@@ -290,14 +287,13 @@
209 . neigneeded,iscf,ierror)
210 endif
211
212-!-----------------------------------------------------------------------
213+!-----------------------------------------------------------------------
214 ! Store the products of eigenvectors in matrices Dk and Ek
215 ! WARNING: Dk and Ek may be EQUIVALENCE'd to Haux and Saux
216-!-----------------------------------------------------------------------
217+!-----------------------------------------------------------------------
218
219 Dkc = dcmplx(0.0_dp,0.0_dp)
220 Ekc = dcmplx(0.0_dp,0.0_dp)
221- caux = dcmplx(0.0_dp,0.0_dp)
222
223 BNode = 0
224 iie = 0
225@@ -311,8 +307,8 @@
226 if (qe.gt.occtol) then
227 if (Node.eq.BNode) then
228 do j = 1,nuotot
229- caux(1,j)=dcmplx(psi(1,1,j,iie),psi(2,1,j,iie)) ! c_{i,up}
230- caux(2,j)=dcmplx(psi(1,2,j,iie),psi(2,2,j,iie)) ! c_{i,dn}
231+ caux(1,j) = psi(1,j,iie) ! c_{i,up}
232+ caux(2,j) = psi(2,j,iie) ! c_{i,dn}
233 enddo
234 endif
235 #ifdef MPI
236@@ -324,37 +320,33 @@
237 call LocalToGlobalOrb(iuo,Node,Nodes,iio)
238 do juo = 1,nuotot
239
240-! Relation: c_{i,up} = caux(1,i)
241-! c_{i,dn} = caux(2,i)
242-!
243-! | ----- 1,1 ------- ----- 2,1 ------- |
244-! | c_{j,u} c_{i,u}^* c_{j,u} c_{i,d)^* |
245-! D_{j,i} = | |
246-! | ----- 1,2 ------- ----- 2,2 ------- |
247-! | c_{j,d} c_{i,u}^* c_{j,d} c_{i,d)^* |
248-!
249-!
250-! | ----- 1,1 ------- ----- 2,1 ------- |
251-! | D_{j,i}(1) D_{j,i}(3)+i D_{j,i}(4) |
252-! = | |
253-! | ----- 1,2 ------- ----- 2,2 ------- |
254-! | D_{i,j}(3)-i D_{i,j}(4) D_{j,i}(2) |
255-!
256+! | ------- 1,1 ------- ------- 1,2 ------- |
257+! | c_{j,up}^* c_{i,up} c_{j,dn}^* c_{i,up) |
258+! D_{j,i} = | |
259+! | ------- 2,1 ------- ------- 2,2 ------- |
260+! | c_{j,up}^* c_{i,dn} c_{j,dn}^* c_{i,dn) |
261+!
262+!
263+! | ------- 1,1 ------- ------- 1,2 ------- |
264+! | D_{j,i}(1) D_{j,i}(3)+i D_{j,i}(4) |
265+! = | |
266+! | ------- 2,1 ------- ------- 2,2 ------- |
267+! | D_{i,j}(3)-i D_{i,j}(4) D_{j,i}(2) |
268
269 !------- 1,1 -----------------------------------------------------------
270- cicj = dconjg(caux(1,iio)) * caux(1,juo)
271+ cicj = dconjg(caux(1,juo)) * caux(1,iio)
272 Dkc(1,juo,1,iuo) = Dkc(1,juo,1,iuo) + qe * cicj
273 Ekc(1,juo,1,iuo) = Ekc(1,juo,1,iuo) + ee * cicj
274 !------- 2,2 -----------------------------------------------------------
275- cicj = dconjg(caux(2,iio)) * caux(2,juo)
276+ cicj = dconjg(caux(2,juo)) * caux(2,iio)
277 Dkc(2,juo,2,iuo) = Dkc(2,juo,2,iuo) + qe * cicj
278 Ekc(2,juo,2,iuo) = Ekc(2,juo,2,iuo) + ee * cicj
279-!------- 2,1 -----------------------------------------------------------
280- cicj = dconjg(caux(1,iio)) * caux(2,juo)
281+!------- 1,2 -----------------------------------------------------------
282+ cicj = dconjg(caux(2,juo)) * caux(1,iio)
283 Dkc(1,juo,2,iuo) = Dkc(1,juo,2,iuo) + qe * cicj
284 Ekc(1,juo,2,iuo) = Ekc(1,juo,2,iuo) + ee * cicj
285-!------- 1,2 -----------------------------------------------------------
286- cicj = dconjg(caux(2,iio)) * caux(1,juo)
287+!------- 2,1 -----------------------------------------------------------
288+ cicj = dconjg(caux(1,juo)) * caux(2,iio)
289 Dkc(2,juo,1,iuo) = Dkc(2,juo,1,iuo) + qe * cicj
290 Ekc(2,juo,1,iuo) = Ekc(2,juo,1,iuo) + ee * cicj
291 enddo
292@@ -383,47 +375,31 @@
293 . kpoint(3,ik) * xij(3,ind)
294 kphs = cdexp(dcmplx(0.0_dp,-1.0_dp)*kxij)
295
296-! Average k and -k solutions because time-reversal symetry
297- D11 = 0.5_dp * (Dkc(1,juo,1,iuo) * kphs
298- . + dconjg(Dkc(1,juo,1,iuo) * kphs))
299-
300- D22 = 0.5_dp * (Dkc(2,juo,2,iuo) * kphs
301- . + dconjg(Dkc(2,juo,2,iuo) * kphs))
302-
303- D12 = 0.5_dp * (Dkc(1,juo,2,iuo) * kphs
304- . + dconjg(Dkc(2,juo,1,iuo) * kphs))
305-
306- D21 = 0.5_dp * (Dkc(2,juo,1,iuo) * kphs
307- . + dconjg(Dkc(1,juo,2,iuo) * kphs))
308-
309+ D11 = Dkc(1,juo,1,iuo) * kphs
310+ D22 = Dkc(2,juo,2,iuo) * kphs
311+ D12 = Dkc(1,juo,2,iuo) * kphs
312+ D21 = Dkc(2,juo,1,iuo) * kphs
313+
314+ ! Make D12/D21 Hermitian
315 D12 = 0.5_dp * (D12 + dconjg(D21))
316- D21 = dconjg(D12)
317-
318+
319 Dnew(ind,1) = Dnew(ind,1) + dreal(D11)
320 Dnew(ind,2) = Dnew(ind,2) + dreal(D22)
321 Dnew(ind,3) = Dnew(ind,3) + dreal(D12)
322- Dnew(ind,4) = Dnew(ind,4) + dimag(D12)
323-
324-! Average k and -k solutions because time-reversal symetry
325- D11 = 0.5_dp * (Ekc(1,juo,1,iuo) * kphs
326- . + dconjg(Ekc(1,juo,1,iuo) * kphs))
327-
328- D22 = 0.5_dp * (Ekc(2,juo,2,iuo) * kphs
329- . + dconjg(Ekc(2,juo,2,iuo) * kphs))
330-
331- D12 = 0.5_dp * (Ekc(1,juo,2,iuo) * kphs
332- . + dconjg(Ekc(2,juo,1,iuo) * kphs))
333-
334- D21 = 0.5_dp * (Ekc(2,juo,1,iuo) * kphs
335- . + dconjg(Ekc(1,juo,2,iuo) * kphs))
336-
337+ Dnew(ind,4) = Dnew(ind,4) - dimag(D12)
338+
339+ D11 = Ekc(1,juo,1,iuo) * kphs
340+ D22 = Ekc(2,juo,2,iuo) * kphs
341+ D12 = Ekc(1,juo,2,iuo) * kphs
342+ D21 = Ekc(2,juo,1,iuo) * kphs
343+
344+ ! Make D12/D21 Hermitian
345 D12 = 0.5_dp * (D12 + dconjg(D21))
346- D21 = dconjg(D12)
347
348 Enew(ind,1) = Enew(ind,1) + dreal(D11)
349 Enew(ind,2) = Enew(ind,2) + dreal(D22)
350 Enew(ind,3) = Enew(ind,3) + dreal(D12)
351- Enew(ind,4) = Enew(ind,4) + dimag(D12)
352+ Enew(ind,4) = Enew(ind,4) - dimag(D12)
353
354 enddo
355 enddo
356@@ -436,30 +412,9 @@
357 deallocate(Haux)
358 call memory('D','Z',MColl*nuotot*MColl*nuo,'diag2k')
359 deallocate(Saux)
360- call memory('D','Z',MColl*nuotot*MColl*nuo,'diag2k')
361- deallocate(Dkc)
362- call memory('D','Z',MColl*nuotot*MColl*nuo,'diag2k')
363- deallocate(Ekc)
364- call memory('D','Z',MColl*MColl*nuotot,'diag2k')
365+ call memory('D','Z',MColl*nuotot,'diag2k')
366 deallocate(caux)
367
368-! write(160+node,*)'ITERATION'
369-! write(170+node,*)'ITERATION'
370-! do iuo = 1,nuo
371-! do j = 1,numd(iuo)
372-! ind = listdptr(iuo) + j
373-! jo = listd(ind)
374-! juo = indxuo(jo)
375-! write(160+node,'(3i5,4f15.9)')iuo,juo,jo,Dnew(ind,1:4)
376-! write(170+node,'(3i5,4f15.9)')iuo,juo,jo,
377-! . (Dnew(ind,1)+Dnew(ind,2))*0.5,
378-! . (Dnew(ind,1)-Dnew(ind,2))*0.5,Dnew(ind,3:4)
379-! enddo
380-! enddo
381-!
382-! call die('maslyuk')
383-!***********************************************************************
384 return
385 end subroutine diag2k
386-!***********************************************************************
387
388
389=== modified file 'Src/kpoint_grid.F90'
390--- Src/kpoint_grid.F90 2017-10-05 10:01:03 +0000
391+++ Src/kpoint_grid.F90 2018-04-12 11:54:08 +0000
392@@ -44,6 +44,7 @@
393 USE parallel, only : Node
394 USE fdf, only : fdf_defined, fdf_get
395 USE m_find_kgrid, only : find_kgrid
396+ use m_spin, only: MColl
397
398 implicit none
399 real(dp) :: ucell(3,3)
400@@ -52,11 +53,12 @@
401 if (scf_kgrid_first_time) then
402 nullify(kweight,kpoint)
403 spiral = fdf_defined('SpinSpiral')
404- ! Allow the user to control the use of time-reversal-symmetry
405- ! By default, it is on, except for "spin-spiral" calculations
406- time_reversal_symmetry = fdf_get( &
407- "TimeReversalSymmetryForKpoints", &
408- (.not. spiral))
409+ ! Allow the user to control the use of time-reversal-symmetry
410+ ! By default, it is on, except for "spin-spiral" calculations
411+ ! and/or non-colinear calculations
412+ time_reversal_symmetry = fdf_get( &
413+ "TimeReversalSymmetryForKpoints", &
414+ (.not. spiral) .and. MColl == 1)
415 call setup_scf_kscell(ucell, firm_displ)
416
417 scf_kgrid_first_time = .false.
418
419=== modified file 'Src/kpoint_pdos.F90'
420--- Src/kpoint_pdos.F90 2017-10-05 10:01:03 +0000
421+++ Src/kpoint_pdos.F90 2018-04-12 11:54:08 +0000
422@@ -43,6 +43,7 @@
423 USE parallel, only : Node
424 USE fdf, only : fdf_defined, fdf_get
425 USE m_find_kgrid, only : find_kgrid
426+ use m_spin, only: MColl
427
428 implicit none
429 real(dp), intent(in) :: ucell(3,3)
430@@ -52,11 +53,12 @@
431 if (pdos_kgrid_first_time) then
432 nullify(kweight_pdos,kpoints_pdos)
433 spiral = fdf_defined('SpinSpiral')
434- ! Allow the user to control the use of time-reversal-symmetry
435- ! By default, it is on, except for "spin-spiral" calculations
436- time_reversal_symmetry = fdf_get( &
437- "TimeReversalSymmetryForKpoints", &
438- (.not. spiral))
439+ ! Allow the user to control the use of time-reversal-symmetry
440+ ! By default, it is on, except for "spin-spiral" calculations
441+ ! and/or non-colinear calculations
442+ time_reversal_symmetry = fdf_get( &
443+ "TimeReversalSymmetryForKpoints", &
444+ (.not. spiral) .and. MColl == 1)
445
446 call setup_pdos_kscell(ucell, firm_displ)
447
448
449=== modified file 'Src/mulliken.F'
450--- Src/mulliken.F 2018-04-11 23:32:54 +0000
451+++ Src/mulliken.F 2018-04-12 11:54:08 +0000
452@@ -513,7 +513,6 @@
453 end if ! nspin .ge. 4
454 end if
455
456-C ...................
457
458 #ifdef DEBUG
459 call write_debug( ' POS mulliken' )
460
461=== modified file 'version.info'
462--- version.info 2018-04-11 23:32:54 +0000
463+++ version.info 2018-04-12 11:54:08 +0000
464@@ -1,1 +1,1 @@
465-siesta-4.0--563
466+siesta-4.0--563--trs-7

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