Commit 27cca03f authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents 647dd881 53e5fcc9
......@@ -14,6 +14,7 @@ CONTAINS
USE m_radfun
USE m_orbmom2
USE m_types
USE m_xmlOutput
IMPLICIT NONE
TYPE(t_usdus),INTENT(INOUT):: usdus !in fact only the lo part is intent(in)
TYPE(t_noco),INTENT(IN) :: noco
......@@ -66,6 +67,7 @@ CONTAINS
! ..
! .. Local Arrays ..
REAL qmtl(0:atoms%lmaxd),qmtllo(0:atoms%lmaxd)
CHARACTER(LEN=20) :: attributes(6)
! ..
! .. Allocatable Arrays ..
......@@ -96,6 +98,7 @@ CONTAINS
& t33,'d',t42,'f',t51,'total')
CALL timestart("cdnmt")
CALL openXMLElementNoAttributes('mtCharges')
na = 1
DO itype = 1,atoms%ntype
!---> spherical component
......@@ -141,6 +144,16 @@ CONTAINS
WRITE (16,FMT=8100) itype, (qmtl(l),l=0,3),qmtt
8100 FORMAT (' -->',i2,2x,4f9.5,2x,f9.5)
attributes = ''
WRITE(attributes(1),'(i0)') itype
WRITE(attributes(2),'(f15.10)') qmtt
WRITE(attributes(3),'(f15.10)') qmtl(0)
WRITE(attributes(4),'(f15.10)') qmtl(1)
WRITE(attributes(5),'(f15.10)') qmtl(2)
WRITE(attributes(6),'(f15.10)') qmtl(3)
CALL writeXMLElementForm('mtCharge',(/'atomType','total','s','p','d','f'/),attributes,&
reshape((/8,5,1,1,1,1,6,15,15,15,15,15/),(/6,2/)))
!+soc
!---> spherical angular component
IF (noco%l_soc) THEN
......@@ -238,6 +251,7 @@ CONTAINS
na = na + atoms%neq(itype)
ENDDO ! end of loop over atom types
CALL closeXMLElement('mtCharges')
CALL timestop("cdnmt")
!---> for testing: to plot the offdiag. part of the density matrix it
!---> is written to the file rhomt21. This file can read in pldngen.
......
......@@ -456,7 +456,8 @@ SUBROUTINE w_inpXML(&
startCoreStates = 5
ELSE IF ((endCoreStates.GE.1).AND.&
& (ALL(xmlPrintCoreStates(1:1,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(1)
& (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN
coreStatesString = nobleGasConfigList(1)
startCoreStates = 2
END IF
DO i = startCoreStates, endCoreStates
......
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