Commit 3f3459ca authored by Matthias Redies's avatar Matthias Redies

cleanup main/totale a little

parent 7bdd45b6
......@@ -163,11 +163,11 @@ CONTAINS
dpj(j) = mt(j,n)/atoms%rmsh(j,n)
ENDDO
CALL intgr3(dpj,atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),rhs)
!
results%tote = results%tote - atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
!
zintn_r(n) = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
zintn_r(n) = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
results%tote = results%tote - zintn_r(n)
WRITE (6,FMT=8045) zintn_r(n)
CALL intgr3(mt(1,n),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),totz)
vmd(n) = atoms%rmt(n)*vCoul%mt(atoms%jri(n),0,n,1)/sfp_const + atoms%zatom(n) - totz*sfp_const
vmd(n) = -atoms%neq(n)*atoms%zatom(n)*vmd(n)/ (2.*atoms%rmt(n))
......
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