Commit c2efbca1 authored by Gregor Michalicek's avatar Gregor Michalicek

Improved output for valence charges in out.xml

parent 10b201c2
...@@ -329,7 +329,7 @@ CONTAINS ...@@ -329,7 +329,7 @@ CONTAINS
IF (mpi%irank==0) THEN IF (mpi%irank==0) THEN
WRITE (6,FMT=8000) jspin WRITE (6,FMT=8000) jspin
WRITE (16,FMT=8000) jspin WRITE (16,FMT=8000) jspin
CALL openXMLElementPoly('valenceDensity',(/'spin'/),(/jspin/)) CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/))
END IF END IF
8000 FORMAT (/,/,10x,'valence density: spin=',i2) 8000 FORMAT (/,/,10x,'valence density: spin=',i2)
...@@ -964,7 +964,7 @@ CONTAINS ...@@ -964,7 +964,7 @@ CONTAINS
END IF END IF
!-for !-for
END DO ! end of loop ispin = jsp_start,jsp_end END DO ! end of loop ispin = jsp_start,jsp_end
CALL closeXMLElement('valenceDensity') CALL closeXMLElement('mtCharges')
END IF ! end of (mpi%irank==0) END IF ! end of (mpi%irank==0)
!+t3e !+t3e
!Note: no deallocation anymore, we rely on Fortran08 :-) !Note: no deallocation anymore, we rely on Fortran08 :-)
......
...@@ -98,7 +98,6 @@ CONTAINS ...@@ -98,7 +98,6 @@ CONTAINS
& t33,'d',t42,'f',t51,'total') & t33,'d',t42,'f',t51,'total')
CALL timestart("cdnmt") CALL timestart("cdnmt")
CALL openXMLElementNoAttributes('mtCharges')
na = 1 na = 1
DO itype = 1,atoms%ntype DO itype = 1,atoms%ntype
!---> spherical component !---> spherical component
...@@ -251,7 +250,6 @@ CONTAINS ...@@ -251,7 +250,6 @@ CONTAINS
na = na + atoms%neq(itype) na = na + atoms%neq(itype)
ENDDO ! end of loop over atom types ENDDO ! end of loop over atom types
CALL closeXMLElement('mtCharges')
CALL timestop("cdnmt") CALL timestop("cdnmt")
!---> for testing: to plot the offdiag. part of the density matrix it !---> for testing: to plot the offdiag. part of the density matrix it
!---> is written to the file rhomt21. This file can read in pldngen. !---> is written to the file rhomt21. This file can read in pldngen.
......
...@@ -158,6 +158,8 @@ ...@@ -158,6 +158,8 @@
! called once and both spin directions are calculated in a single ! called once and both spin directions are calculated in a single
! go. ! go.
! !
IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('valenceDensity')
jspmax = input%jspins jspmax = input%jspins
IF (noco%l_mperp) jspmax = 1 IF (noco%l_mperp) jspmax = 1
DO jspin = 1,jspmax DO jspin = 1,jspmax
...@@ -179,9 +181,8 @@ ...@@ -179,9 +181,8 @@
!-t3e !-t3e
IF (l_enpara) CLOSE (40) IF (l_enpara) CLOSE (40)
CALL openXMLElementNoAttributes('valenceCharges')
CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy) CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy)
CALL closeXMLElement('valenceCharges') CALL closeXMLElement('valenceDensity')
! !
!---> changes !---> changes
! !
......
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