Commit 7c502430 by Daniel Wortmann

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

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