Commit dde1385b authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfixes in hybrid/subvxc.F90

The requirement for these changes became obvious by a totalview comparison with
the old reference version. The values that are in the arrays match the old version
with very high precision.
parent fb19fadb
......@@ -175,7 +175,7 @@ CONTAINS
DO i=1,atoms%jri(itype)
! vr(i,0)= vrtot(i,0,itype)*sfp/rmsh(i,itype) - vrcou(i,0,itype,jsp)
vr(i,0)= vx%mt(i,0,itype,jsp) * sfp_const / atoms%rmsh(i,itype)
vr(i,0)= vx%mt(i,0,itype,jsp)! * sfp_const / atoms%rmsh(i,itype)
ELSE ! vxc = vtot - vcoul
! vr(i,l)= vrtot(i,l,itype)-vrcou(i,l,itype,jsp)
vr(i,l)= vx%mt(i,l,itype,jsp)
......@@ -260,7 +260,7 @@ CONTAINS
! Calculate plane wave contribution
DO i=1,stars%ng3
vpw(i)= vx%pw(i,jsp)
vpw(i)= vx%pw_w(i,jsp)
! vpw(i)=vpwtot(i)-vpwcou(i,jsp)
......@@ -92,7 +92,7 @@ CONTAINS
!ToDo, check if this is needed for more potentials as well...
CALL vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,denRot)
CALL bfield(input,noco,atoms,field,vTot)
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