Commit 33f8a119 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files

Add missing output in alternative fertri and fertetra code paths

parent dd3ce146
......@@ -4,6 +4,7 @@ MODULE m_fertetra
USE m_constants
USE m_juDFT
USE m_tetrahedronInit
USE m_xmlOutput
IMPLICIT NONE
......@@ -24,6 +25,7 @@ MODULE m_fertetra
INTEGER :: jspin,jspins,ikpt,it,iBand
REAL :: dlow,dup,dfermi,s1,s,chmom,seigvTemp
REAL :: lowBound,upperBound,weightSum
CHARACTER(LEN=20) :: attributes(2)
jspins = MERGE(1,input%jspins,noco%l_noco)
......@@ -143,7 +145,11 @@ MODULE m_fertetra
END IF
IF ( mpi%irank == 0 ) THEN
WRITE (oUnit,FMT=9300) seigvTemp,s1,chmom
attributes = ''
WRITE(attributes(1),'(f20.10)') seigvTemp
WRITE(attributes(2),'(a)') 'Htr'
CALL writeXMLElement('sumValenceSingleParticleEnergies',(/'value','units'/),attributes)
WRITE (oUnit,FMT=9300) seigvTemp,s1,chmom
END IF
9300 FORMAT (/,10x,'sum of valence eigenvalues=',f20.10,5x,&
'sum of weights=',f10.6,/,10x,'moment=',f12.6)
......
......@@ -14,6 +14,7 @@ MODULE m_fertri
USE m_dosef
USE m_dosint
USE m_doswt
USE m_xmlOutput
IMPLICIT NONE
......@@ -37,6 +38,7 @@ MODULE m_fertri
REAL :: lb,ub,e_set,seigvTemp
INTEGER :: i,ic,j,jsp,k,neig
INTEGER :: nemax(2)
CHARACTER(LEN=20) :: attributes(2)
REAL, PARAMETER :: de = 5.0e-3 !Step for initial search
IF (irank == 0) THEN
......@@ -180,6 +182,10 @@ MODULE m_fertri
END IF
IF (irank == 0) THEN
attributes = ''
WRITE(attributes(1),'(f20.10)') seigvTemp
WRITE(attributes(2),'(a)') 'Htr'
CALL writeXMLElement('sumValenceSingleParticleEnergies',(/'value','units'/),attributes)
WRITE (oUnit,FMT=8040) seigvTemp,s1,chmom
8040 FORMAT (/,10x,'sum of valence eigenvalues=',f20.10,5x,&
'sum of weights=',f10.6,/,10x,'moment=',f12.6)
......
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