Commit dcded287 authored by Daniel Wortmann's avatar Daniel Wortmann

Added length to "i" Format specification as this is not optional

Changed .eq. to .eqv. for comparison of logicals
Changed assignment of logical to integer variable
parent 6ca39b83
......@@ -1254,7 +1254,11 @@ SUBROUTINE r_inpXML(&
atoms%ncst(iType) = coreStates
atoms%lnonsph(iType) = lnonsphr
atoms%lapw_l(iType) = lmaxAPW
atoms%nflip(iType) = flipSpin
IF (flipSpin) THEN
atoms%nflip(iType) = 1
ELSE
atoms%nflip(iType) = 0
ENDIF
atoms%bmu(iType) = magMom
atoms%lda_u(iType)%l = ldau_l
atoms%lda_u(iType)%u = ldau_u
......@@ -1868,7 +1872,7 @@ SUBROUTINE r_inpXML(&
DO i = 1, kpts%nkpt
kpts%weight(i) = kpts%weight(i) / sumWeight
kpts%wtkpt(i) = kpts%weight(i)
WRITE(*,'(i,4f12.6)') i, kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i), kpts%weight(i)
WRITE(*,'(i0,4f12.6)') i, kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i), kpts%weight(i)
END DO
! Generate missing general parameters
......
......@@ -403,7 +403,7 @@ SUBROUTINE w_inpXML(&
! <species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom="0.0" flipSpin="F">
300 FORMAT(' <species name="',a,'" element="',a,'" atomicNumber="',i0,'" coreStates="',i0,'" magMom="',f0.8,'" flipSpin="',l1,'">')
tempNumberString = ''
WRITE(tempNumberString,'(i)') iSpecies
WRITE(tempNumberString,'(i0)') iSpecies
speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
WRITE (fileNum,300) TRIM(ADJUSTL(speciesName)),TRIM(ADJUSTL(noel(iAtomType))),atoms%nz(iAtomType),atoms%ncst(iAtomType),atoms%bmu(iAtomType),atoms%nflip(iAtomType)
......@@ -430,34 +430,33 @@ SUBROUTINE w_inpXML(&
IF (xmlElectronStates(i,iAtomType).EQ.coreState_const) endCoreStates = i
END DO
IF ((endCoreStates.GE.24).AND.&
& (ALL(xmlPrintCoreStates(1:24,iAtomType).EQ..FALSE.)).AND.&
& (ALL(xmlPrintCoreStates(1:24,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:24,iAtomType).EQ.coreState_const)) ) THEN
coreStatesString = nobleGasConfigList(6)
startCoreStates = 25
ELSE IF ((endCoreStates.GE.17).AND.&
& (ALL(xmlPrintCoreStates(1:17,iAtomType).EQ..FALSE.)).AND.&
& (ALL(xmlPrintCoreStates(1:17,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:17,iAtomType).EQ.coreState_const))) THEN
coreStatesString = nobleGasConfigList(5)
startCoreStates = 18
ELSE IF ((endCoreStates.GE.12).AND.&
& (ALL(xmlPrintCoreStates(1:12,iAtomType).EQ..FALSE.)).AND.&
& (ALL(xmlPrintCoreStates(1:12,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:12,iAtomType).EQ.coreState_const))) THEN
coreStatesString = nobleGasConfigList(4)
startCoreStates = 13
ELSE IF ((endCoreStates.GE.7).AND.&
& (ALL(xmlPrintCoreStates(1:7,iAtomType).EQ..FALSE.)).AND.&
& (ALL(xmlPrintCoreStates(1:7,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:7,iAtomType).EQ.coreState_const))) THEN
coreStatesString = nobleGasConfigList(3)
startCoreStates = 8
ELSE IF ((endCoreStates.GE.4).AND.&
& (ALL(xmlPrintCoreStates(1:4,iAtomType).EQ..FALSE.)).AND.&
& (ALL(xmlPrintCoreStates(1:4,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:4,iAtomType).EQ.coreState_const))) THEN
coreStatesString = nobleGasConfigList(2)
startCoreStates = 5
ELSE IF ((endCoreStates.GE.1).AND.&
& (ALL(xmlPrintCoreStates(1:1,iAtomType).EQ..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN
coreStatesString = nobleGasConfigList(1)
& (ALL(xmlPrintCoreStates(1:1,iAtomType).EQV..FALSE.)).AND.&
& (ALL(xmlElectronStates(1:1,iAtomType).EQ.coreState_const))) THEN coreStatesString = nobleGasConfigList(1)
startCoreStates = 2
END IF
DO i = startCoreStates, endCoreStates
......@@ -510,7 +509,7 @@ SUBROUTINE w_inpXML(&
! <atomGroup species="Si-1">
330 FORMAT(' <atomGroup species="',a,'">')
tempNumberString = ''
WRITE(tempNumberString,'(i)') iSpecies
WRITE(tempNumberString,'(i0)') iSpecies
speciesName = TRIM(ADJUSTL(noel(iAtomType))) // '-' // TRIM(ADJUSTL(tempNumberString))
WRITE (fileNum,330) TRIM(ADJUSTL(speciesName))
......
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