New attempt to bugfix SOC in first variation

cdn_mt/orbMagMoms.f90

@@ -41,9 +41,9 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
          phii   = noco%alph(iType)
 
          !Fix of sign of moment in first variation calculations. Perhaps it would be better to understand this :-(
-         slxmom=-1*slxmom
-         slymom=-1*slymom
-         slmom=-1*slmom
+         !slxmom=-1*slxmom
+         !slymom=-1*slymom
+         !slmom=-1*slmom
       END IF
 
       ! rotation: orbital moment || spin moment (extended to incude phi - hopefully)

eigen/eigen.F90

@@ -222,9 +222,9 @@ CONTAINS
 #else
             ne_found=ne_all
 #endif
-            !IF (.NOT.zMat%l_real) THEN
-            !   zMat%data_c(:lapw%nmat,:ne_found) = CONJG(zMat%data_c(:lapw%nmat,:ne_found))
-            !END IF
+            IF (.NOT.zMat%l_real) THEN
+               zMat%data_c(:lapw%nmat,:ne_found) = CONJG(zMat%data_c(:lapw%nmat,:ne_found))
+            END IF
             IF (mpi%n_rank == 0) THEN
                 ! Only process 0 writes out the value of ne_all and the
                 ! eigenvalues. 

eigen/hs_int.F90

@@ -48,13 +48,13 @@ CONTAINS
                    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))*vpw(in,3)           
+                   th = stars%rgphs(ii(1),ii(2),ii(3))*conjg(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))        
+                   th = stars%rgphs(ii(1),ii(2),ii(3))*vpw(in,3)        
                    ts=0.0
                 ELSE
                    !-->     determine index and phase factor

eigen/hsmt_soc_offdiag.f90

@@ -37,8 +37,7 @@ CONTAINS
     COMPLEX:: chi(2,2,2,2),angso(lapw%nv(1),2,2)
     REAL, ALLOCATABLE :: plegend(:,:),dplegend(:,:)
     COMPLEX, ALLOCATABLE :: cph(:)
-  
-    
+   
     CALL timestart("offdiagonal soc-setup")
     
     DO l = 0,atoms%lmaxd
@@ -87,6 +86,7 @@ CONTAINS
        DO  l = 1,atoms%lmax(n)
           DO j1=1,2
              DO j2=1,2
+             !DO j2=j1,j1
                 DO kj = 1,ki
                    fct  =cph(kj) * dplegend(kj,l)*fl2p1(l)*(&
                         fj(ki,l,j1)*fj(kj,l,j2) *td%rsoc%rsopp(n,l,j1,j2) + &

eigen/hsmt_spinor.F90

@@ -24,21 +24,21 @@ CONTAINS
 
     !--->       set up the spinors of this atom within global
     !--->       spin-coordinateframe
-    chi(1,1) =  exp(-ImagUnit*noco%alph(n)/2)*cos(noco%beta(n)/2)
-    chi(1,2) = -exp(-ImagUnit*noco%alph(n)/2)*sin(noco%beta(n)/2)
-    chi(2,1) =  exp(ImagUnit*noco%alph(n)/2)*sin(noco%beta(n)/2)
-    chi(2,2) =  exp(ImagUnit*noco%alph(n)/2)*cos(noco%beta(n)/2)
+    chi(1,1) =  exp(ImagUnit*noco%alph(n)/2)*cos(noco%beta(n)/2)
+    chi(1,2) = -EXP(ImagUnit*noco%alph(n)/2)*SIN(noco%beta(n)/2)
+    chi(2,1) =  EXP(-ImagUnit*noco%alph(n)/2)*SIN(noco%beta(n)/2)
+    chi(2,2) =  EXP(-ImagUnit*noco%alph(n)/2)*COS(noco%beta(n)/2)
     !--->       and determine the prefactors for the Hamitonian- and
     !--->       overlapp-matrix elements
     IF (isp<3) THEN
        isp1=isp
        isp2=isp
     ELSEIF(isp==3) THEN
-       isp1=1
-       isp2=2
-    ELSE
        isp1=2
        isp2=1
+    ELSE
+       isp1=1
+       isp2=2
     ENDIF
     
     chi_mat(1,1) = chi(1,isp1)*CONJG(chi(1,isp2))
@@ -77,10 +77,10 @@ CONTAINS
     
     !--->       set up the spinors of this atom within global
     !--->       spin-coordinateframe
-    chi(1,1) =  exp(-ImagUnit*noco%alph(n)/2)*cos(noco%beta(n)/2)
-    chi(1,2) = -exp(-ImagUnit*noco%alph(n)/2)*sin(noco%beta(n)/2)
-    chi(2,1) =  exp(ImagUnit*noco%alph(n)/2)*sin(noco%beta(n)/2)
-    chi(2,2) =  EXP(ImagUnit*noco%alph(n)/2)*COS(noco%beta(n)/2)
+    chi(1,1) =  exp(ImagUnit*noco%alph(n)/2)*cos(noco%beta(n)/2)
+    chi(1,2) = -EXP(ImagUnit*noco%alph(n)/2)*SIN(noco%beta(n)/2)
+    chi(2,1) =  EXP(-ImagUnit*noco%alph(n)/2)*SIN(noco%beta(n)/2)
+    chi(2,2) =  EXP(-ImagUnit*noco%alph(n)/2)*COS(noco%beta(n)/2)
 
     isigma_x=MATMUL(CONJG(TRANSPOSE(chi)), MATMUL(isigma(:,:,1),chi))
     isigma_y=MATMUL(CONJG(TRANSPOSE(chi)), MATMUL(isigma(:,:,2),chi))

eigen/vacfun.f90

@@ -53,7 +53,7 @@ CONTAINS
     REAL u(vacuum%nmzd,size(duz,1),input%jspins),ud(vacuum%nmzd,size(duz,1),input%jspins)
     REAL v(3),x(vacuum%nmzd), qssbti(2,2)
     !     ..
-    fac=MERGE(1.0,-1.0,jspin1<=jspin2)
+    fac=MERGE(1.0,-1.0,jspin1>=jspin2)
     ipot=MERGE(jspin1,3,jspin1==jspin2)
 
     tuuv=0.0;tudv=0.0;tddv=0.0;tduv=0.0