Changed complex conjugation of spin-off-diagonal part of Hamiltonian to be consistent

with older versions of FLEUR for the SS case. However, this is somewhat strange and
might actually be an inconsistency in the old FLEUR. Must be checked more careully...

eigen/hs_int.F90

@@ -22,7 +22,7 @@ CONTAINS
     CLASS(t_mat),INTENT(INOUT)     :: smat(:,:),hmat(:,:)
 
 
-    INTEGER :: ispin,jspin,vpw_spin !spin indices
+    INTEGER :: ispin,jspin !spin indices
     INTEGER :: i,j,ii(3),iispin,jjspin,i0
     INTEGER :: in
     COMPLEX :: th,ts,phase
@@ -33,44 +33,43 @@ CONTAINS
        iispin=MIN(ispin,SIZE(smat,1))
        DO jspin=MERGE(1,isp,noco%l_noco),MERGE(2,isp,noco%l_noco)
           jjspin=MIN(jspin,SIZE(smat,1))
-          IF (jspin==ispin) THEN
-             vpw_spin=ispin
-          ELSE
-             vpw_spin=3
-          ENDIF
+        
           !$OMP PARALLEL DO SCHEDULE(dynamic) DEFAULT(none) &
           !$OMP SHARED(mpi,lapw,stars,input,cell,vpw) &
-          !$OMP SHARED(jjspin,iispin,ispin,jspin,vpw_spin)&
+          !$OMP SHARED(jjspin,iispin,ispin,jspin)&
           !$OMP SHARED(hmat,smat)&
           !$OMP PRIVATE(ii,i0,i,j,in,phase,b1,b2,r2,th,ts)
           DO  i = mpi%n_rank+1,lapw%nv(ispin),mpi%n_size
              i0=(i-1)/mpi%n_size+1
              !--->    loop over (k+g)
              DO  j = 1,i  
-                !-->     determine index and phase factor
-                ii = lapw%gvec(:,i,ispin) - lapw%gvec(:,j,jspin)
-                in = stars%ig(ii(1),ii(2),ii(3))
-                IF (in.EQ.0) CYCLE
-                phase = stars%rgphs(ii(1),ii(2),ii(3))
-                !+APW_LO
-                ts = phase*stars%ustep(in)
-                IF (input%l_useapw) THEN
-                   b1=lapw%bkpt+lapw%gvec(:,i,ispin)
-                   b2=lapw%bkpt+lapw%gvec(:,j,jspin)
-                   r2 = DOT_PRODUCT(MATMUL(b2,cell%bbmat),b1)   
-                   th = phase*(0.5*r2*stars%ustep(in)+vpw(in,vpw_spin))
+                ii = lapw%gvec(:,i,jspin) - lapw%gvec(:,j,ispin)
+                IF (ispin==1.AND.jspin==2) THEN
+                   in = stars%ig(ii(1),ii(2),ii(3))
+                   IF (in.EQ.0) CYCLE
+                   th = stars%rgphs(ii(1),ii(2),ii(3))*vpw(in,3)           
+                   ts=0.0
+                ELSEIF(ispin==2.and.jspin==1) THEN
+                   ii = -1*ii
+                   in = stars%ig(ii(1),ii(2),ii(3))
+                   IF (in.EQ.0) CYCLE
+                   th = stars%rgphs(ii(1),ii(2),ii(3))*CONJG(vpw(in,3))        
+                   ts=0.0
                 ELSE
-                   IF (vpw_spin==3.AND.jspin==2) THEN !The off-diagonal part is only due
-                      th = vpw(in,vpw_spin)           !to potential
-                      ts=0.0
-                   ELSEIF(vpw_spin==3) THEN
-                      th = CONJG(vpw(in,vpw_spin))
-                      ts=0.0
+                   !-->     determine index and phase factor
+                   in = stars%ig(ii(1),ii(2),ii(3))
+                   IF (in.EQ.0) CYCLE
+                   phase = stars%rgphs(ii(1),ii(2),ii(3))
+                   ts = phase*stars%ustep(in)
+                   IF (input%l_useapw) THEN
+                      b1=lapw%bkpt+lapw%gvec(:,i,ispin)
+                      b2=lapw%bkpt+lapw%gvec(:,j,jspin)
+                      r2 = DOT_PRODUCT(MATMUL(b2,cell%bbmat),b1)   
+                      th = phase*(0.5*r2*stars%ustep(in)+vpw(in,ispin))
                    ELSE
-                      th = phase* (0.25* (lapw%rk(i,ispin)**2+lapw%rk(j,jspin)**2)*stars%ustep(in) + vpw(in,vpw_spin))
+                      th = phase* (0.25* (lapw%rk(i,ispin)**2+lapw%rk(j,jspin)**2)*stars%ustep(in) + vpw(in,ispin))
                    ENDIF
                 ENDIF
-                !-APW_LO
                 !--->    determine matrix element and store
                 IF (hmat(1,1)%l_real) THEN
                    hmat(jjspin,iispin)%data_r(j,i0) = REAL(th)

eigen/hsmt_nonsph.F90

@@ -90,7 +90,7 @@ CONTAINS
              CALL hsmt_ab(sym,atoms,noco,isp,jintsp,n,na,cell,lapw,fj,gj,ab,ab_size,.TRUE.)
              CALL zgemm("N","N",lapw%nv(jintsp),ab_size,ab_size,CMPLX(1.0,0.0),ab,SIZE(ab,1),td%h_loc(:,:,n,isp),SIZE(td%h_loc,1),CMPLX(0.,0.),ab2,SIZE(ab2,1))
              !Multiply for Hamiltonian
-             CALL zgemm("N","C",lapw%nv(jintsp),lapw%nv(iintsp),ab_size,chi,ab2,SIZE(ab2,1),ab1,SIZE(ab1,1),CMPLX(1.0,0.0),hmat%data_c,SIZE(hmat%data_c,1))
+             CALL zgemm("N","T",lapw%nv(jintsp),lapw%nv(iintsp),ab_size,chi,conjg(ab2),SIZE(ab2,1),ab1,SIZE(ab1,1),CMPLX(1.0,0.0),hmat%data_c,SIZE(hmat%data_c,1))
           ENDIF
        ENDIF
     END DO

eigen/hsmt_sph.F90

@@ -84,6 +84,7 @@ CONTAINS
              cph(kj) = cph(kj) +&
                   CMPLX(COS(DOT_PRODUCT(ski-lapw%gvec(:,kj,jintsp)-qssbtj,tnn)),&
                   SIN(DOT_PRODUCT(lapw%gvec(:,kj,jintsp)+qssbtj-ski,tnn)))
+             IF (iintsp.NE.jintsp) cph(kj)=CONJG(cph(kj))
           END DO
        END DO