Commit 0f933916 authored by Matthias Redies's avatar Matthias Redies

add use statement

parent dcd5b476
......@@ -167,7 +167,7 @@ CONTAINS
errorStatus = 0
errorStatus = dropInputSchema()
IF(errorStatus.NE.0) THEN
call judft_error('Error: Cannot print out FleurInputSchema.xsd')
call juDFT_error('Error: Cannot print out FleurInputSchema.xsd')
END IF
schemaFilename = "FleurInputSchema.xsd"//C_NULL_CHAR
......@@ -187,7 +187,7 @@ CONTAINS
versionString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
IF((TRIM(ADJUSTL(versionString)).NE.'0.27').AND.(TRIM(ADJUSTL(versionString)).NE.'0.28').AND.&
(TRIM(ADJUSTL(versionString)).NE.'0.29')) THEN
call judft_error('version number of inp.xml file is not compatible with this fleur version')
call juDFT_error('version number of inp.xml file is not compatible with this fleur version')
END IF
! Get number of atoms, atom types, and atom species
......@@ -303,7 +303,7 @@ CONTAINS
IF(numberNodes.EQ.1) THEN
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
IF(TRIM(ADJUSTL(valueString)).EQ.'all') THEN
call judft_error('Feature to calculate all eigenfunctions not yet implemented.')
call juDFT_error('Feature to calculate all eigenfunctions not yet implemented.')
ELSE
READ(valueString,*) dimension%neigd
END IF
......@@ -326,7 +326,7 @@ CONTAINS
CASE ('Anderson')
input%imix = 7
CASE DEFAULT
call judft_error('Error: unknown mixing scheme selected!')
call juDFT_error('Error: unknown mixing scheme selected!')
END SELECT
input%alpha = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@alpha'))
......@@ -352,7 +352,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
input%lflip = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@lflip'))
input%fixed_moment=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@fixed_moment'))
IF (ABS(input%fixed_moment)>1E-8.AND.(input%jspins==1.OR.noco%l_noco)) CALL judft_error("Fixed moment only in collinear calculations with two spins")
IF (ABS(input%fixed_moment)>1E-8.AND.(input%jspins==1.OR.noco%l_noco)) CALL juDFT_error("Fixed moment only in collinear calculations with two spins")
dimension%jspd = input%jspins
! Read in Brillouin zone integration parameters
......@@ -372,7 +372,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
input%gauss = .FALSE.
input%tria = .TRUE.
CASE DEFAULT
call judft_error('Invalid bzIntegration mode selected!')
call juDFT_error('Invalid bzIntegration mode selected!')
END SELECT
nodeSum = 0
......@@ -390,7 +390,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
input%tkb = boltzmannConst * input%tkb
END IF
IF(nodeSum.GE.2) THEN
call judft_error('Error: Multiple fermi Smearing parameters provided in input file!')
call juDFT_error('Error: Multiple fermi Smearing parameters provided in input file!')
END IF
xPathA = '/fleurInput/calculationSetup/bzIntegration/@valenceElectrons'
......@@ -398,7 +398,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
IF (numberNodes.EQ.1) THEN
input%zelec = evaluateFirstOnly(xmlGetAttributeValue(xPathA))
ELSE
call judft_error('Error: Optionality of valence electrons in input file not yet implemented!')
call juDFT_error('Error: Optionality of valence electrons in input file not yet implemented!')
END IF
! Option kPointDensity
......@@ -445,7 +445,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/bzIntegration/kPointCount/specialPoint')
IF(numberNodes.EQ.1) THEN
call judft_error('Error: Single special k point provided. This does not make sense!')
call juDFT_error('Error: Single special k point provided. This does not make sense!')
END IF
kpts%numSpecialPoints = numberNodes
IF(kpts%numSpecialPoints.GE.2) THEN
......@@ -528,7 +528,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
noco%b_con(:,:) = 0.0
IF ((noco%l_noco).AND.(numberNodes.EQ.0)) THEN
call judft_error('Error: l_noco is true but no noco parameters set in xml input file!')
call juDFT_error('Error: l_noco is true but no noco parameters set in xml input file!')
END IF
IF (numberNodes.EQ.1) THEN
......@@ -629,7 +629,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
numberNodes = xmlGetNumberOfNodes(xPathA)
! IF ((noco%l_ss).AND.(numberNodes.EQ.0)) THEN
! call judft_error('Error: l_ss is true but no q point mesh set in xml input file!')
! call juDFT_error('Error: l_ss is true but no q point mesh set in xml input file!')
! END IF
! Read in optional E-Field parameters
......@@ -647,7 +647,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
!input%efield%dirichlet = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@dirichlet'))
!l_eV = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eV'))
call judft_error('Error: Reading input for E-Fields not yet implemented completely!')
call juDFT_error('Error: Reading input for E-Fields not yet implemented completely!')
! ALLOCATE(input%efield%sigEF(3*k1d, 3*k2d, nvac))
! input%efield%sigEF = 0.0
!IF (l_eV) THEN
......@@ -2108,6 +2108,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
END SUBROUTINE setXCParameters
SUBROUTINE getIntegerSequenceFromString(string, sequence, count)
USE m_juDFT
IMPLICIT NONE
......
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