Commit 8a3c5b7f authored by Robin Hilgers's avatar Robin Hilgers

Second wave of fully fully noco related changes. Debugging Hamiltonian continues...

parent 4d23a546
......@@ -198,7 +198,7 @@ CONTAINS
REAL,ALLOCATABLE :: gkrot(:,:)
LOGICAL :: l_apw
ALLOCATE(c_ph(maxval(lapw%nv),MERGE(2,1,noco%l_ss)))
ALLOCATE(c_ph(maxval(lapw%nv),MERGE(2,1,noco%l_ss.or.noco%l_mtNocoPot)))
ALLOCATE(gkrot(3,maxval(lapw%nv)))
lmax=MERGE(atoms%lnonsph(n),atoms%lmax(n),l_nonsph)
......
......@@ -169,7 +169,7 @@ CONTAINS
fj(k,l,ispin,intspin) = 1.0*con1 * ff / usdus%us(l,n,ispin)
gj(k,l,ispin,intspin) = 0.0
ELSE
IF (noco%l_constr.or.l_socfirst) THEN
IF (noco%l_constr.or.l_socfirst.OR.noco%l_mtNocoPot) THEN
DO jspin = 1, input%jspins
fj(k,l,jspin,intspin) = ws(jspin) * ( usdus%uds(l,n,jspin)*gg - usdus%duds(l,n,jspin)*ff )
gj(k,l,jspin,intspin) = ws(jspin) * ( usdus%dus(l,n,jspin)*ff - usdus%us(l,n,jspin)*gg )
......
......@@ -40,8 +40,8 @@ CONTAINS
chi_one=1.0
CALL hmat_tmp%clear()
!The spin1,2 matrix is calculated(real part of potential)
CALL hsmt_nonsph(n,mpi,sym,atoms,3,1,1,chi_one,noco,cell,lapw,td,&
fj(:,0:,1,:),gj(:,0:,2,:),hmat_tmp)
CALL hsmt_nonsph(n,mpi,sym,atoms,3,1,2,chi_one,noco,cell,lapw,td,&
fj(:,0:,1,:),gj(:,0:,1,:),hmat_tmp)
CALL hsmt_spinor(3,n,noco,chi) !spinor for off-diagonal part
CALL hsmt_distspins(chi,hmat_tmp,hmat)
......@@ -55,8 +55,8 @@ CONTAINS
CALL hmat_tmp%clear()
!The spin1,2 matrix is calculated(imag part of potential)
chi_one=CMPLX(0.,1.)
CALL hsmt_nonsph(n,mpi,sym,atoms,4,1,1,chi_one,noco,cell,lapw,td,&
fj(:,0:,1,:),gj(:,0:,2,:),hmat_tmp)
CALL hsmt_nonsph(n,mpi,sym,atoms,4,1,2,chi_one,noco,cell,lapw,td,&
fj(:,0:,1,:),gj(:,0:,1,:),hmat_tmp)
CALL hsmt_spinor(3,n,noco,chi)
CALL hsmt_distspins(chi,hmat_tmp,hmat)
......
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