Commit f75fc888 authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix for wrong energy parameter loading in r_inpXML

For systems with multiple atom types there was a bug in r_inpXML.
This is corrected with this commit.

Also in this commit: Changed the order of the core states.
parent 7a8c72a9
......@@ -158,7 +158,7 @@ SUBROUTINE r_inpXML(&
docFilename = "inp.xml"//C_NULL_CHAR
DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
& '(3p1/2)','(3p3/2)','(4s1/2)','(3d3/2)','(3d5/2)',&
& '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',&
& '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',&
& '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',&
& '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',&
......@@ -166,11 +166,11 @@ SUBROUTINE r_inpXML(&
DATA nobleGasConfigList / '[He]','[Ne]','[Ar]','[Kr]','[Xe]','[Rn]' /
DATA nobleGasNumStatesList / 1, 4, 7, 12, 17, 24 /
DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 1, 2, 3, 1, 2, 1, 2,&
DATA coreStateNumElecsList / 1, 1, 1, 2, 1, 1, 2, 2, 3, 1, 1, 2, 1, 2,&
& 3, 1, 2, 1, 3, 4, 2, 3, 1, 2, 1, 3, 4, 2, 3 /
DATA coreStateNprncList / 1, 2, 2, 2, 3, 3, 3, 4, 3, 3, 4, 4, 5, 4, 4,&
DATA coreStateNprncList / 1, 2, 2, 2, 3, 3, 3, 3, 3, 4, 4, 4, 5, 4, 4,&
& 5, 5, 6, 4, 4, 5, 5, 6, 6, 7, 5, 5, 6, 6 /
DATA coreStateKappaList /-1,-1, 1,-2,-1, 1,-2,-1, 2,-3, 1,-2,-1, 2,-3,&
DATA coreStateKappaList /-1,-1, 1,-2,-1, 1,-2, 2,-3,-1, 1,-2,-1, 2,-3,&
& 1,-2,-1, 3,-4, 2,-3, 1,-2,-1, 3,-4, 2,-3 /
WRITE(*,*) 'Start reading of inp.xml file'
......@@ -1416,8 +1416,7 @@ SUBROUTINE r_inpXML(&
enpara%ello0(iLLO,iType,jsp) = speciesLOeParams(iLLO)
END DO
END DO
END IF
! Energy parameters
! Energy parameters
DO jsp = 1, input%jspins
DO l = 0, 3
enpara%el0(l,iType,jsp) = speciesEParams(l)
......@@ -1426,6 +1425,7 @@ SUBROUTINE r_inpXML(&
enpara%el0(l,iType,jsp) = enpara%el0(3,iType,jsp)
END DO
END DO
END IF
END DO
DEALLOCATE(speciesLLO,speciesLOeParams,speciesLOEDeriv)
END DO
......
......@@ -111,7 +111,7 @@ SUBROUTINE w_inpXML(&
CHARACTER(len=4) :: nobleGasConfigList(6) !'[He]'
DATA coreStateList / '(1s1/2)','(2s1/2)','(2p1/2)','(2p3/2)','(3s1/2)',&
& '(3p1/2)','(3p3/2)','(4s1/2)','(3d3/2)','(3d5/2)',&
& '(3p1/2)','(3p3/2)','(3d3/2)','(3d5/2)','(4s1/2)',&
& '(4p1/2)','(4p3/2)','(5s1/2)','(4d3/2)','(4d5/2)',&
& '(5p1/2)','(5p3/2)','(6s1/2)','(4f5/2)','(4f7/2)',&
& '(5d3/2)','(5d5/2)','(6p1/2)','(6p3/2)','(7s1/2)',&
......
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