Commit 2c7382b8 by Gregor Michalicek

### Bugfix for wrong lower bounds of atom loops in force_a21_lo.

parent 7049ea68
 ... @@ -51,7 +51,7 @@ CONTAINS ... @@ -51,7 +51,7 @@ CONTAINS DO lp = 0,atoms%lmax(itype) DO lp = 0,atoms%lmax(itype) DO mp = -lp,lp DO mp = -lp,lp lmp = lp* (lp+1) + mp lmp = lp* (lp+1) + mp DO iatom = sum(atoms%neq(:itype-1)),sum(atoms%neq(:itype)) DO iatom = sum(atoms%neq(:itype-1))+1,sum(atoms%neq(:itype)) ! ! !---> check whether the t-matrixelement is 0 !---> check whether the t-matrixelement is 0 !---> (indmat.EQ.-9999) !---> (indmat.EQ.-9999) ... @@ -85,7 +85,7 @@ CONTAINS ... @@ -85,7 +85,7 @@ CONTAINS lp = atoms%llo(lop,itype) lp = atoms%llo(lop,itype) DO mp = -lp,lp DO mp = -lp,lp lmp = lp* (lp+1) + mp lmp = lp* (lp+1) + mp DO iatom = sum(atoms%neq(:itype-1)),sum(atoms%neq(:itype)) DO iatom = sum(atoms%neq(:itype-1))+1,sum(atoms%neq(:itype)) in = tlmplm%ind(lmp,lm,itype,isp) in = tlmplm%ind(lmp,lm,itype,isp) IF ((in.NE.-9999).OR.(lmp.EQ.lm)) THEN IF ((in.NE.-9999).OR.(lmp.EQ.lm)) THEN IF (lo.GE.lop) THEN IF (lo.GE.lop) THEN ... @@ -107,7 +107,7 @@ CONTAINS ... @@ -107,7 +107,7 @@ CONTAINS ENDDO ENDDO ENDDO ENDDO ENDDO ENDDO DO iatom = sum(atoms%neq(:itype-1)),sum(atoms%neq(:itype)) DO iatom = sum(atoms%neq(:itype-1))+1,sum(atoms%neq(:itype)) DO ie = 1,ne DO ie = 1,ne DO i = 1,3 DO i = 1,3 a21(i,iatom)=a21(i,iatom)& a21(i,iatom)=a21(i,iatom)& ... @@ -122,7 +122,7 @@ CONTAINS ... @@ -122,7 +122,7 @@ CONTAINS ENDDO ENDDO !---> consider only the lop with l_lop = l_lo !---> consider only the lop with l_lop = l_lo DO lop = atoms%lo1l(l,itype),(atoms%lo1l(l,itype)+atoms%nlol(l,itype)-1) DO lop = atoms%lo1l(l,itype),(atoms%lo1l(l,itype)+atoms%nlol(l,itype)-1) DO iatom = sum(atoms%neq(:itype-1)),sum(atoms%neq(:itype)) DO iatom = sum(atoms%neq(:itype-1))+1,sum(atoms%neq(:itype)) DO ie = 1,ne DO ie = 1,ne DO i = 1,3 DO i = 1,3 a21(i,iatom)=a21(i,iatom)-2.0*aimag(& a21(i,iatom)=a21(i,iatom)-2.0*aimag(& ... ...
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