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fleur
Commit 56763674 authored by Matthias Redies's avatar Matthias Redies
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fix init bugs in cored

parent 9e5ebc0e
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core/cored.F90
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...@@ -95,6 +95,7 @@ CONTAINS ...@@ -95,6 +95,7 @@ CONTAINS
WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom) WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
DO j = 1,atoms%jri(jatom) DO j = 1,atoms%jri(jatom)
rhoss(j) = 0.0 rhoss(j) = 0.0
if(present(EnergyDen)) rhoss_aux(j) = 0.0
vrd(j) = vr(j,jatom) vrd(j) = vr(j,jatom)
ENDDO ENDDO
! !
...@@ -111,6 +112,7 @@ CONTAINS ...@@ -111,6 +112,7 @@ CONTAINS
IF ( atoms%jri(jatom) < ncmsh) THEN IF ( atoms%jri(jatom) < ncmsh) THEN
DO i = atoms%jri(jatom) + 1,ncmsh DO i = atoms%jri(jatom) + 1,ncmsh
rhoss(i) = 0. rhoss(i) = 0.
if(present(EnergyDen)) rhoss_aux(i) = 0.0
IF (input%l_core_confpot) THEN IF (input%l_core_confpot) THEN
rr = d*rr rr = d*rr
vrd(i) = rr*( t2 + rr*t1 ) vrd(i) = rr*( t2 + rr*t1 )
...@@ -155,7 +157,7 @@ CONTAINS ...@@ -155,7 +157,7 @@ CONTAINS
ENDDO ENDDO
IF(present(EnergyDen)) THEN IF(present(EnergyDen)) THEN
rhoss_aux = rhoss !rhoss_aux = rhoss
DO j = 1,ncmsh DO j = 1,ncmsh
! for energy density we want to multiply the weights ! for energy density we want to multiply the weights
! with the eigenenergies ! with the eigenenergies
......
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