Commit 255270fb authored by Daniel Wortmann's avatar Daniel Wortmann

Some changes to vacuum H&S matrices for spin-spiral case. Hopefully more correct. See #229

parent adc83c64
......@@ -92,7 +92,7 @@ CONTAINS
jspin=jsp
CALL vacfun(&
vacuum,DIMENSION,stars,&
jsp,input,noco,ipot,&
jsp,input,noco,jspin1,jspin2,&
sym, cell,ivac,evac(1,1),lapw%bkpt,v%vacxy(:,:,ivac,ipot),v%vacz(:,:,:),kvac1,kvac2,nv2,&
tuuv,tddv,tudv,tduv,uz,duz,udz,dudz,ddnv,wronk)
!
......
......@@ -2,7 +2,7 @@ MODULE m_vacfun
use m_juDFT
CONTAINS
SUBROUTINE vacfun(&
vacuum,dimension,stars, jsp,input,noco,ipot,&
vacuum,DIMENSION,stars, jsp,input,noco,jsp1,jsp2,&
sym, cell,ivac,evac,bkpt, vxy,vz,kvac1,kvac2,nv2,&
tuuv,tddv,tudv,tduv,uz,duz,udz,dudz,ddnv,wronk)
!*********************************************************************
......@@ -28,7 +28,7 @@ CONTAINS
TYPE(t_cell),INTENT(IN) :: cell
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: jsp ,ivac,ipot
INTEGER, INTENT (IN) :: jsp ,ivac,jsp1,jsp2
REAL, INTENT (OUT) :: wronk
! ..
! .. Array Arguments ..
......@@ -46,7 +46,7 @@ CONTAINS
! .. Local Scalars ..
REAL ev,scale,xv,yv,vzero
COMPLEX phase
INTEGER i,i1,i2,i3,ik,ind2,ind3,jk,np1,jspin,jsp1,jsp2
INTEGER i,i1,i2,i3,ik,ind2,ind3,jk,np1,jspin
LOGICAL tail
! ..
! .. Local Arrays ..
......@@ -87,21 +87,6 @@ CONTAINS
enddo
ENDDO
!---> set up the tuuv, etc. matrices
IF (noco%l_noco) THEN
IF (ipot.EQ.1) THEN
jsp1 = 1
jsp2 = 1
ELSEIF (ipot.EQ.2) THEN
jsp1 = 2
jsp2 = 2
ELSEIF (ipot.EQ.3) THEN
jsp1 = 2
jsp2 = 1
ENDIF
ELSE
jsp1 = jsp
jsp2 = jsp
ENDIF
DO ik = 1,nv2(jsp1)
DO jk = 1,nv2(jsp2)
......@@ -175,7 +160,7 @@ CONTAINS
ELSE
!---> diagonal (film muffin-tin) terms
IF ((ipot.EQ.1) .OR. (ipot.EQ.2)) THEN
IF (jsp1==jsp2) THEN
tuuv(ik,ik) = cmplx(evac(ivac,jsp1),0.0)
tddv(ik,ik) = cmplx(evac(ivac,jsp1)*ddnv(ik,jsp1),0.0)
tudv(ik,ik) = cmplx(0.5,0.0)
......
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