Commit 8138b3ef authored by Daniel Wortmann's avatar Daniel Wortmann

Output nicer :-)

parent 85e3d8c1
......@@ -134,7 +134,7 @@
CHARACTER(LEN=200) tempTitle
aoff = iachar('a')-1
adel = iachar('a')-iachar('A')
write(*,*) aoff,adel
!write(*,*) aoff,adel
OPEN (27,file='band.gnu',status='unknown')
WRITE (27,900)
......@@ -270,7 +270,7 @@
END IF
!No band_inp file -> determine default lines for bandstructure
write(*,*) idsyst,idtype
!write(*,*) idsyst,idtype
nosyp = -1
IF ( (idsyst == 1).AND.(idtype == 3) ) THEN ! fcc
nosyp = 7
......
......@@ -42,7 +42,7 @@
al = DOT_PRODUCT( b, c) / ( sb * sc )
be = DOT_PRODUCT( a, c) / ( sa * sc )
ga = DOT_PRODUCT( b, a) / ( sb * sa )
write (*,*) sa,sb,sc,al,be,ga
write (6,*) sa,sb,sc,al,be,ga
l_ab = .false. ; l_bc = .false. ; l_ac = .false.
al_be = .false. ; be_ga = .false. ; al_ga = .false.
......@@ -144,7 +144,7 @@
IF ((idsyst == 99).OR.(idtype == 99) ) CALL juDFT_error("bravais!"
+ ,calledby ="bravais")
10 WRITE(*,*) c_ty(idtype),' ',c_sy(idsyst)
10 WRITE(6,*) c_ty(idtype),' ',c_sy(idsyst)
END SUBROUTINE bravais
END MODULE m_bravais
......@@ -265,7 +265,7 @@ c
k1d = i2357(mxx1)
k2d = i2357(mxx2)
k3d = i2357(mxx3)
write(*,*) k1d,mxx1
!write(*,*) k1d,mxx1
#else
k1d = mxx1
k2d = mxx2
......
......@@ -216,7 +216,7 @@ SUBROUTINE r_inpXML(&
!TODO! these switches should be in the inp-file
input%l_core_confpot=.true. !former CPP_CORE
input%l_useapw=.false. !former CPP_APW
WRITE(*,*) 'Start reading of inp.xml file'
!WRITE(*,*) 'Start reading of inp.xml file'
CALL xmlInitInterface()
CALL xmlParseSchema(schemaFilename)
CALL xmlParseDoc(docFilename)
......@@ -1969,9 +1969,11 @@ SUBROUTINE r_inpXML(&
IF (noco%l_soc.and.(.not.noco%l_noco)) minNeigd = 2 * minNeigd
IF (noco%l_soc.and.noco%l_ss) minNeigd=(3*minNeigd)/2
IF (dimension%neigd.LT.minNeigd) THEN
WRITE(*,*) 'numbands is too small. Setting parameter to default value.'
IF (dimension%neigd>0) THEN
WRITE(*,*) 'numbands is too small. Setting parameter to default value.'
WRITE(*,*) 'changed numbands (dimension%neigd) to ',minNeigd
ENDIF
dimension%neigd = minNeigd
WRITE(*,*) 'changed numbands (dimension%neigd) to ',dimension%neigd
END IF
kpts%nkpt = kpts%nkpt
......@@ -2300,7 +2302,7 @@ SUBROUTINE r_inpXML(&
CALL xmlFreeResources()
WRITE(*,*) 'Reading of inp.xml file finished'
!WRITE(*,*) 'Reading of inp.xml file finished'
DEALLOCATE(speciesNames, speciesNLO)
......
......@@ -41,7 +41,7 @@ MODULE m_xmlOutput
END FUNCTION getXMLOutputUnitNumber
SUBROUTINE startXMLOutput()
USE m_judft
USE m_constants
USE m_utility
USE m_compile_descr
......@@ -71,7 +71,11 @@ MODULE m_xmlOutput
CALL DATE_AND_TIME(date,time,zone)
WRITE(dateString,'(a4,a1,a2,a1,a2)') date(1:4),'/',date(5:6),'/',date(7:8)
WRITE(timeString,'(a2,a1,a2,a1,a2)') time(1:2),':',time(3:4),':',time(5:6)
OPEN (xmlOutputUnit,file='out.xml',form='formatted',status='unknown')
IF (judft_was_argument("-info")) THEN
OPEN (xmlOutputUnit,status='scratch')
ELSE
OPEN (xmlOutputUnit,file='out.xml',form='formatted',status='unknown')
ENDIF
WRITE (xmlOutputUnit,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
WRITE (xmlOutputUnit,'(a)') '<fleurOutput fleurOutputVersion="0.27">'
CALL openXMLElement('programVersion',(/'version'/),(/version_const/))
......
......@@ -121,10 +121,18 @@
CALL startXMLOutput()
#if !(defined(__TOS_BGQ__)||defined(__PGI))
!Do not open out-file on BlueGene
OPEN (6,file='out',form='formatted',status='unknown')
IF (judft_was_argument("-info")) THEN
OPEN (6,status='SCRATCH')
ELSE
OPEN (6,file='out',form='formatted',status='unknown')
ENDIF
CALL writeOutHeader()
#endif
OPEN (16,file='inf',form='formatted',status='unknown')
IF (judft_was_argument("-info")) THEN
OPEN (16,status='SCRATCH')
ELSE
OPEN (16,file='inf',form='formatted',status='unknown')
ENDIF
ENDIF
input%minDistance = 0.0
......
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