Commit 140953d5 authored by Gregor Michalicek's avatar Gregor Michalicek

Some layout changes in out.xml

parent 6532c198
...@@ -40,18 +40,18 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,& ...@@ -40,18 +40,18 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
WRITE(attributes(3),'(i0)') atoms%jmtd WRITE(attributes(3),'(i0)') atoms%jmtd
WRITE(attributes(4),'(i0)') atoms%n_u WRITE(attributes(4),'(i0)') atoms%n_u
CALL writeXMLElementFormPoly('atomsInCell',(/'nat ','ntype','jmtd ','n_u '/),& CALL writeXMLElementFormPoly('atomsInCell',(/'nat ','ntype','jmtd ','n_u '/),&
attributes(:4),reshape((/3,5,4,3,8,8,8,8/),(/4,2/))) attributes(:4),reshape((/3,6,6,6,8,8,8,8/),(/4,2/)))
WRITE(attributes(1),'(i0)') dimension%nvd WRITE(attributes(1),'(i0)') dimension%nvd
WRITE(attributes(2),'(i0)') atoms%lmaxd WRITE(attributes(2),'(i0)') atoms%lmaxd
WRITE(attributes(3),'(i0)') atoms%nlotot WRITE(attributes(3),'(i0)') atoms%nlotot
CALL writeXMLElementFormPoly('basis',(/'nvd ','lmaxd ','nlotot'/),& CALL writeXMLElementFormPoly('basis',(/'nvd ','lmaxd ','nlotot'/),&
attributes(:3),reshape((/3,5,6,8,8,8/),(/3,2/))) attributes(:3),reshape((/9,6,6,8,8,8/),(/3,2/)))
WRITE(attributes(1),'(i0)') stars%ng3 WRITE(attributes(1),'(i0)') stars%ng3
WRITE(attributes(2),'(i0)') stars%ng2 WRITE(attributes(2),'(i0)') stars%ng2
CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),& CALL writeXMLElementFormPoly('density',(/'ng3','ng2'/),&
attributes(:2),reshape((/3,3,8,8/),(/2,2/))) attributes(:2),reshape((/7,6,8,8/),(/2,2/)))
CALL closeXMLElement('numericalParameters') CALL closeXMLElement('numericalParameters')
......
...@@ -243,7 +243,7 @@ CONTAINS ...@@ -243,7 +243,7 @@ CONTAINS
CALL closeXMLElement('atomTypeDependentContributions') CALL closeXMLElement('atomTypeDependentContributions')
END DO END DO
IF (atoms%n_u.GT.0) THEN IF (atoms%n_u.GT.0) THEN
CALL writeXMLElementFormPoly('dftUCorrection',(/'value'/),(/results%e_ldau/),reshape((/32,20/),(/1,2/))) CALL writeXMLElementFormPoly('dftUCorrection',(/'value'/),(/results%e_ldau/),reshape((/34,20/),(/1,2/)))
END IF END IF
CALL writeXMLElementFormPoly('tkbTimesEntropy',(/'value'/),(/results%ts/),reshape((/33,20/),(/1,2/))) CALL writeXMLElementFormPoly('tkbTimesEntropy',(/'value'/),(/results%ts/),reshape((/33,20/),(/1,2/)))
CALL writeXMLElementFormPoly('freeEnergy',(/'value'/),(/results%tote-results%ts/),reshape((/38,20/),(/1,2/))) CALL writeXMLElementFormPoly('freeEnergy',(/'value'/),(/results%tote-results%ts/),reshape((/38,20/),(/1,2/)))
......
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