Commit 7c502430 authored by Daniel Wortmann's avatar Daniel Wortmann

Try to fix problems with 1st variation SOC. Might help with #390

parent 5e755aca
......@@ -239,6 +239,7 @@ CONTAINS
DO nkvecp = 1,invsfct* (2*l+1)
kj=lapw%kvec(nkvecp,ilo,na) !this LO is attached to this k+G
lorow= lapw%nv(1)+lapw%index_lo(ilo,na)+nkvecp !local row
if (lorow>locol) cycle
fct =cph(kj) * dplegend(kj,l)*fl2p1(l)*(&
alo1(lo,j1)*alo1(ilo,j2) *td%rsoc%rsopp(n,l,j1,j2) + &
alo1(lo,j1)*blo1(ilo,j2) *td%rsoc%rsopdp(n,l,j1,j2) + &
......@@ -246,8 +247,8 @@ CONTAINS
blo1(lo,j1)*alo1(ilo,j2) *td%rsoc%rsoppd(n,l,j1,j2) + &
blo1(lo,j1)*blo1(ilo,j2) *td%rsoc%rsopdpd(n,l,j1,j2)+ &
blo1(lo,j1)*clo1(ilo,j2) *td%rsoc%rsoplopd(n,ilo,j1,j2)+ &
clo1(lo,j1)*alo1(ilo,j2) *td%rsoc%rsopplo(n,lo,j1,j1) + &
clo1(lo,j1)*blo1(ilo,j2) *td%rsoc%rsopdplo(n,lo,j1,j1)+ &
clo1(lo,j1)*alo1(ilo,j2) *td%rsoc%rsopplo(n,lo,j1,j2) + &
clo1(lo,j1)*blo1(ilo,j2) *td%rsoc%rsopdplo(n,lo,j1,j2)+ &
clo1(lo,j1)*clo1(ilo,j2) *td%rsoc%rsoploplop(n,lo,ilo,j1,j2)) &
* angso(kj,j1,j2)
hmat(1,1)%data_c(lorow,locol)=hmat(1,1)%data_c(lorow,locol) + chi(1,1,j1,j2)*fct
......
......@@ -87,10 +87,10 @@ CONTAINS
isigma_z=MATMUL(CONJG(TRANSPOSE(chi)), MATMUL(isigma(:,:,3),chi))
DO j1=1,2
DO j2=1,2
chi_so(1,1,j1,j2)=chi(1,j1)*CONJG(chi(1,j2))
chi_so(2,1,j1,j2)=chi(2,j1)*CONJG(chi(1,j2))
chi_so(2,2,j1,j2)=chi(2,j1)*CONJG(chi(2,j2))
chi_so(1,2,j1,j2)=chi(1,j1)*CONJG(chi(2,j2))
chi_so(1,1,j1,j2)=chi(1,j2)*CONJG(chi(1,j1))
chi_so(2,1,j1,j2)=chi(2,j2)*CONJG(chi(1,j1))
chi_so(2,2,j1,j2)=chi(2,j2)*CONJG(chi(2,j1))
chi_so(1,2,j1,j2)=chi(1,j2)*CONJG(chi(2,j1))
ENDDO
ENDDO
IF (.not.present(angso)) RETURN !only chis are needed
......
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