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