Fixes for first variation SOC

cdn_mt/orbMagMoms.f90

@@ -31,16 +31,21 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
    WRITE (6,FMT=9020)
    CALL openXMLElement('orbitalMagneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
    DO iType = 1, atoms%ntype
-      IF (noco%l_noco) THEN
-         thetai = noco%beta(iType)
-         phii   = noco%alph(iType)
-      END IF
-
       ! magn. moment(-)
       slxmom = clmom(1,iType,1)+clmom(1,iType,2)
       slymom = clmom(2,iType,1)+clmom(2,iType,2)
       slmom =  clmom(3,iType,1)+clmom(3,iType,2)
 
+      IF (noco%l_noco) THEN
+         thetai = noco%beta(iType)
+         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
+      END IF
+
       ! rotation: orbital moment || spin moment (extended to incude phi - hopefully)
       slmom   = cos(thetai)*slmom + sin(thetai)*(cos(phii)*slxmom + sin(phii)*slymom)
       clmom(3,iType,1) = cos(thetai)*clmom(3,iType,1) + &

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

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