Commit 952e6cc9 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix in SOC: failed in case of atoms with different jri

parent ae673d10
......@@ -113,10 +113,10 @@ CONTAINS
IF (l.GT.0) THEN ! there is no spin-orbit for s-states
DO i = 1, 2
DO j = 1, 2
rsopp(ntyp,l,i,j) = radso( p(:,i), p(:,j),vso(:,i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsopdp(ntyp,l,i,j) = radso(pd(:,i), p(:,j),vso(:,i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsoppd(ntyp,l,i,j) = radso( p(:,i),pd(:,j),vso(:,i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsopdpd(ntyp,l,i,j) = radso(pd(:,i),pd(:,j),vso(:,i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsopp(ntyp,l,i,j) = radso( p(:atoms%jri(ntyp),i), p(:atoms%jri(ntyp),j),vso(:atoms%jri(ntyp),i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsopdp(ntyp,l,i,j) = radso(pd(:atoms%jri(ntyp),i), p(:atoms%jri(ntyp),j),vso(:atoms%jri(ntyp),i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsoppd(ntyp,l,i,j) = radso( p(:atoms%jri(ntyp),i),pd(:atoms%jri(ntyp),j),vso(:atoms%jri(ntyp),i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
rsopdpd(ntyp,l,i,j) = radso(pd(:atoms%jri(ntyp),i),pd(:atoms%jri(ntyp),j),vso(:atoms%jri(ntyp),i),atoms%dx(ntyp),atoms%rmsh(1,ntyp))
ENDDO
ENDDO
ENDIF ! l>0
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment