Commit 0f585a8c authored by Daniel Wortmann's avatar Daniel Wortmann

Fixed rotation of SQA in spin-spiral force-theorem mode

parent ff254323
...@@ -73,6 +73,7 @@ CONTAINS ...@@ -73,6 +73,7 @@ CONTAINS
LOGICAL,INTENT(IN) :: lastiter LOGICAL,INTENT(IN) :: lastiter
!Stuff that might be modified... !Stuff that might be modified...
TYPE(t_noco),INTENT(INOUT) :: noco TYPE(t_noco),INTENT(INOUT) :: noco
INTEGER :: itype
IF (.NOT.lastiter) THEN IF (.NOT.lastiter) THEN
ssdisp_next_job=this%t_forcetheo%next_job(lastiter,noco) ssdisp_next_job=this%t_forcetheo%next_job(lastiter,noco)
RETURN RETURN
...@@ -84,6 +85,10 @@ CONTAINS ...@@ -84,6 +85,10 @@ CONTAINS
!Now modify the noco-file !Now modify the noco-file
noco%qss=this%qvec(:,this%q_done) noco%qss=this%qvec(:,this%q_done)
!Modify the alpha-angles
DO iType = 1,atoms%ntype
noco%alph(iType) = noco%alphInit(iType) + tpi_const*dot_PRODUCT(noco%qss,atoms%taual(:,SUM(atoms%neq(:itype-1))+1))
END DO
IF (.NOT.this%l_io) RETURN IF (.NOT.this%l_io) RETURN
IF (this%q_done.NE.1) CALL closeXMLElement('Forcetheorem_Loop_SSDISP') IF (this%q_done.NE.1) CALL closeXMLElement('Forcetheorem_Loop_SSDISP')
CALL openXMLElementPoly('Forcetheorem_Loop_SSDISP',(/'Q-vec'/),(/this%q_done/)) CALL openXMLElementPoly('Forcetheorem_Loop_SSDISP',(/'Q-vec'/),(/this%q_done/))
......
...@@ -217,8 +217,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts ...@@ -217,8 +217,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
na = 1 na = 1
DO iType = 1,atoms%ntype DO iType = 1,atoms%ntype
noco%phi = tpi_const*dot_product(noco%qss,atoms%taual(:,na)) noco%alph(iType) = noco%alphInit(iType) + tpi_const*dot_product(noco%qss,atoms%taual(:,na))
noco%alph(iType) = noco%alphInit(iType) + noco%phi
na = na + atoms%neq(iType) na = na + atoms%neq(iType)
END DO END DO
END IF END IF
......
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