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turboEELS with noncolin=.true. and lspinorb=.false. 

is not implemented, so an "errore" message was added to make the
code stop smoothly in this case.
This commit is contained in:
Iurii Timrov 2020-07-29 16:01:00 +02:00
parent 375d293af4
commit cf5fa2320e
1 changed files with 11 additions and 0 deletions
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11
LR_Modules/lr_sm1_psi.f90
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@ -285,6 +285,7 @@ USE mp, ONLY : mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE noncollin_module, ONLY : noncolin, npol
USE matrix_inversion, ONLY : invmat
USE spin_orb, ONLY : lspinorb
IMPLICIT NONE
!
@ -370,6 +371,7 @@ DO ik1 = 1, nksq
psr(ikb,ii) = psr(ikb,ii) + bbg(jkb,ii) &
* qq_nt(ih,jh,nt)
ELSEIF(noncolin) THEN
IF (lspinorb) THEN
ijs=0
DO ipol=1, npol
ikbs = ikb + nkb * ( ipol - 1 )
@ -380,6 +382,10 @@ DO ik1 = 1, nksq
bbnc_aux(jkb,ii)*qq_so(ih,jh,ijs,nt)
ENDDO
ENDDO
ELSE
CALL errore( 'lr_sm1_initialize', &
& 'noncolin=.true. and lspinorb=.false. is not implemented', 1 )
ENDIF
ELSE
ps(ikb,ii) = ps(ikb,ii) + bbk(jkb,ii,ik1) &
* qq_nt(ih,jh,nt)
@ -452,6 +458,7 @@ DO ik1 = 1, nksq
- psr(ii,ikb) * qq_nt(ih,jh,nt)
ELSEIF (noncolin) THEN
IF (lspinorb) THEN
kjs = 0
DO kpol=1,npol
ikbs = ikb + nkb * (kpol-1)
@ -463,6 +470,10 @@ DO ik1 = 1, nksq
ps(ii,ikbs)*qq_so(ih,jh,kjs,nt)
ENDDO
ENDDO
ELSE
CALL errore( 'lr_sm1_initialize', &
& 'noncolin=.true. and lspinorb=.false. is not implemented', 1 )
ENDIF
ELSE
bbk(ii,jkb,ik1) = bbk(ii,jkb,ik1) - &
ps(ii,ikb) * qq_nt(ih,jh,nt)