Commit 28a506d5 authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix for wrong individual core state occupations defined in inp.xml

parent e801aaed
...@@ -23,7 +23,7 @@ CONTAINS ...@@ -23,7 +23,7 @@ CONTAINS
REAL,INTENT (OUT) :: occ(:,:) REAL,INTENT (OUT) :: occ(:,:)
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER iz,jz,jz0,k,n,m,i,jspin,tempInt INTEGER iz,jz,jz0,k,n,m,i,tempInt
INTEGER k_h(2),n_h(2) INTEGER k_h(2),n_h(2)
REAL fj,l,bmu_l,o_h(2), fac(2),tempReal REAL fj,l,bmu_l,o_h(2), fac(2),tempReal
LOGICAL l_clf LOGICAL l_clf
...@@ -53,8 +53,6 @@ CONTAINS ...@@ -53,8 +53,6 @@ CONTAINS
ENDDO ENDDO
CLOSE (61) CLOSE (61)
RETURN RETURN
ELSE
jspin=1
ENDIF ENDIF
IF (atoms%zatom(itype)>92.01e0) CALL juDFT_error(" z > 92",calledby ="setcor"& IF (atoms%zatom(itype)>92.01e0) CALL juDFT_error(" z > 92",calledby ="setcor"&
...@@ -214,6 +212,9 @@ CONTAINS ...@@ -214,6 +212,9 @@ CONTAINS
! modify default electron configuration according to explicitely provided setting in inp.xml ! modify default electron configuration according to explicitely provided setting in inp.xml
IF(input%l_inpXML) THEN IF(input%l_inpXML) THEN
nst = max(nst,atoms%numStatesProvided(itype)) nst = max(nst,atoms%numStatesProvided(itype))
IF (atoms%numStatesProvided(itype).NE.0) THEN
IF (bmu.LT.0.001) bmu = 999.0
END IF
DO n = 1, atoms%numStatesProvided(itype) DO n = 1, atoms%numStatesProvided(itype)
IF((nprnc(n).NE.atoms%coreStateNprnc(n,itype)).OR.(kappa(n).NE.atoms%coreStateKappa(n,itype))) THEN IF((nprnc(n).NE.atoms%coreStateNprnc(n,itype)).OR.(kappa(n).NE.atoms%coreStateKappa(n,itype))) THEN
m = 0 m = 0
......
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