Commit fcd82a1f authored by Matthias Redies's avatar Matthias Redies

this call seems unnecessary

parent 8be96c01
...@@ -54,7 +54,6 @@ CONTAINS ...@@ -54,7 +54,6 @@ CONTAINS
td%h_off=0.0 td%h_off=0.0
!$ call gaunt2(atoms%lmaxd)
!$OMP PARALLEL DO DEFAULT(NONE)& !$OMP PARALLEL DO DEFAULT(NONE)&
!$OMP PRIVATE(temp,i,l,lm,lmin,lmin0,lmp)& !$OMP PRIVATE(temp,i,l,lm,lmin,lmin0,lmp)&
!$OMP PRIVATE(lmplm,lp,m,mp,n)& !$OMP PRIVATE(lmplm,lp,m,mp,n)&
...@@ -111,10 +110,10 @@ CONTAINS ...@@ -111,10 +110,10 @@ CONTAINS
ENDDO ENDDO
ENDDO ENDDO
END DO END DO
IF (jsp<3) THEN IF (jsp<3) THEN
!Create Cholesky decomposition of local hamiltonian !Create Cholesky decomposition of local hamiltonian
!---> Add diagonal terms to make matrix positive definite !---> Add diagonal terms to make matrix positive definite
DO lp = 0,atoms%lnonsph(n) DO lp = 0,atoms%lnonsph(n)
DO mp = -lp,lp DO mp = -lp,lp
...@@ -167,7 +166,7 @@ CONTAINS ...@@ -167,7 +166,7 @@ CONTAINS
END SUBROUTINE tlmplm_cholesky END SUBROUTINE tlmplm_cholesky
SUBROUTINE tlmplm_constrained(atoms,v,enpara,input,ud,noco,td) SUBROUTINE tlmplm_constrained(atoms,v,enpara,input,ud,noco,td)
...@@ -181,16 +180,16 @@ CONTAINS ...@@ -181,16 +180,16 @@ CONTAINS
TYPE(t_tlmplm),INTENT(INOUT):: td TYPE(t_tlmplm),INTENT(INOUT):: td
TYPE(t_usdus),INTENT(INOUT) :: ud TYPE(t_usdus),INTENT(INOUT) :: ud
TYPE(t_noco),INTENT(IN) :: noco TYPE(t_noco),INTENT(IN) :: noco
REAL, ALLOCATABLE :: uun21(:,:),udn21(:,:),dun21(:,:),ddn21(:,:) REAL, ALLOCATABLE :: uun21(:,:),udn21(:,:),dun21(:,:),ddn21(:,:)
COMPLEX :: c COMPLEX :: c
INTEGER :: n,l,s INTEGER :: n,l,s
ALLOCATE(uun21(0:atoms%lmaxd,atoms%ntype),udn21(0:atoms%lmaxd,atoms%ntype),& ALLOCATE(uun21(0:atoms%lmaxd,atoms%ntype),udn21(0:atoms%lmaxd,atoms%ntype),&
dun21(0:atoms%lmaxd,atoms%ntype),ddn21(0:atoms%lmaxd,atoms%ntype) ) dun21(0:atoms%lmaxd,atoms%ntype),ddn21(0:atoms%lmaxd,atoms%ntype) )
CALL rad_ovlp(atoms,ud,input,v%mt,enpara%el0, uun21,udn21,dun21,ddn21) CALL rad_ovlp(atoms,ud,input,v%mt,enpara%el0, uun21,udn21,dun21,ddn21)
DO n = 1,atoms%ntype DO n = 1,atoms%ntype
!If we do a constraint calculation, we have to calculate the !If we do a constraint calculation, we have to calculate the
!local spin off-diagonal contributions !local spin off-diagonal contributions
...@@ -203,8 +202,8 @@ CONTAINS ...@@ -203,8 +202,8 @@ CONTAINS
td%h_loc(l+s,l ,n,1) =td%h_off(l+s,l ,n,1) + dun21(l,n)*c td%h_loc(l+s,l ,n,1) =td%h_off(l+s,l ,n,1) + dun21(l,n)*c
td%h_loc(l+s,l+s,n,1) =td%h_off(l+s,l+s,n,1) + ddn21(l,n)*c td%h_loc(l+s,l+s,n,1) =td%h_off(l+s,l+s,n,1) + ddn21(l,n)*c
ENDDO ENDDO
!then ispin=2,jspin=1 case !then ispin=2,jspin=1 case
DO l=0,atoms%lnonsph(n) DO l=0,atoms%lnonsph(n)
c=(-0.5)*CMPLX(noco%b_con(1,n),-noco%b_con(2,n)) c=(-0.5)*CMPLX(noco%b_con(1,n),-noco%b_con(2,n))
...@@ -215,6 +214,5 @@ CONTAINS ...@@ -215,6 +214,5 @@ CONTAINS
ENDDO ENDDO
END DO END DO
END SUBROUTINE tlmplm_constrained END SUBROUTINE tlmplm_constrained
END MODULE m_tlmplm_cholesky END MODULE m_tlmplm_cholesky
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