From c2efbca1f76b94e00883962fe68eb3136df811ac Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Fri, 10 Jun 2016 19:32:39 +0200 Subject: [PATCH] Improved output for valence charges in out.xml --- cdn/cdnval.F90 | 4 ++-- cdn_mt/cdnmt.f90 | 2 -- main/cdngen.f90 | 5 +++-- 3 files changed, 5 insertions(+), 6 deletions(-) diff --git a/cdn/cdnval.F90 b/cdn/cdnval.F90 index a47aa971..5541bac4 100644 --- a/cdn/cdnval.F90 +++ b/cdn/cdnval.F90 @@ -329,7 +329,7 @@ CONTAINS IF (mpi%irank==0) THEN WRITE (6,FMT=8000) jspin WRITE (16,FMT=8000) jspin - CALL openXMLElementPoly('valenceDensity',(/'spin'/),(/jspin/)) + CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/)) END IF 8000 FORMAT (/,/,10x,'valence density: spin=',i2) @@ -964,7 +964,7 @@ CONTAINS END IF !-for END DO ! end of loop ispin = jsp_start,jsp_end - CALL closeXMLElement('valenceDensity') + CALL closeXMLElement('mtCharges') END IF ! end of (mpi%irank==0) !+t3e !Note: no deallocation anymore, we rely on Fortran08 :-) diff --git a/cdn_mt/cdnmt.f90 b/cdn_mt/cdnmt.f90 index 7900cd3d..faebd4c9 100644 --- a/cdn_mt/cdnmt.f90 +++ b/cdn_mt/cdnmt.f90 @@ -98,7 +98,6 @@ CONTAINS & t33,'d',t42,'f',t51,'total') CALL timestart("cdnmt") - CALL openXMLElementNoAttributes('mtCharges') na = 1 DO itype = 1,atoms%ntype !---> spherical component @@ -251,7 +250,6 @@ 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. diff --git a/main/cdngen.f90 b/main/cdngen.f90 index 9cc5ad85..b0ca96e9 100644 --- a/main/cdngen.f90 +++ b/main/cdngen.f90 @@ -158,6 +158,8 @@ ! called once and both spin directions are calculated in a single ! go. ! + IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('valenceDensity') + jspmax = input%jspins IF (noco%l_mperp) jspmax = 1 DO jspin = 1,jspmax @@ -179,9 +181,8 @@ !-t3e IF (l_enpara) CLOSE (40) - CALL openXMLElementNoAttributes('valenceCharges') CALL cdntot(stars,atoms,sym, vacuum,input,cell,oneD, qpw,rho,rht, qtot,dummy) - CALL closeXMLElement('valenceCharges') + CALL closeXMLElement('valenceDensity') ! !---> changes ! -- GitLab