IffGit has a new shared runner for building Docker images in GitLab CI. Visit https://iffgit.fz-juelich.de/examples/ci-docker-in-docker for more details.

Commit fcd82a1f by 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
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!