Commit cc07bc9d authored by Gregor Michalicek's avatar Gregor Michalicek

Add option to provide only last density in extra file for HDF mode

...it is used with the command line option -last_extra.
parent bede872b
...@@ -406,7 +406,7 @@ MODULE m_cdn_io ...@@ -406,7 +406,7 @@ MODULE m_cdn_io
INTEGER :: jspinsTemp INTEGER :: jspinsTemp
INTEGER :: date, time, dateTemp, timeTemp INTEGER :: date, time, dateTemp, timeTemp
REAL :: fermiEnergyTemp, distanceTemp REAL :: fermiEnergyTemp, distanceTemp
LOGICAL :: l_qfixTemp LOGICAL :: l_qfixTemp, l_CheckBroyd
CHARACTER(LEN=30) :: archiveName CHARACTER(LEN=30) :: archiveName
CHARACTER(LEN=8) :: dateString CHARACTER(LEN=8) :: dateString
CHARACTER(LEN=10) :: timeString CHARACTER(LEN=10) :: timeString
...@@ -419,6 +419,9 @@ MODULE m_cdn_io ...@@ -419,6 +419,9 @@ MODULE m_cdn_io
READ(dateString,'(i8)') date READ(dateString,'(i8)') date
READ(timeString,'(i6)') time READ(timeString,'(i6)') time
l_CheckBroyd = .TRUE.
IF(PRESENT(inFilename)) l_CheckBroyd = .FALSE.
IF(mode.EQ.CDN_HDF5_MODE) THEN IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF #ifdef CPP_HDF
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
...@@ -426,7 +429,7 @@ MODULE m_cdn_io ...@@ -426,7 +429,7 @@ MODULE m_cdn_io
CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,& CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,&
currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,l_storeIndices) currentStepfunctionIndex,l_storeIndices,l_CheckBroyd)
previousDensityIndex = readDensityIndex previousDensityIndex = readDensityIndex
writeDensityIndex = readDensityIndex writeDensityIndex = readDensityIndex
...@@ -884,7 +887,7 @@ MODULE m_cdn_io ...@@ -884,7 +887,7 @@ MODULE m_cdn_io
END IF END IF
IF (l_writeStructure) THEN IF (l_writeStructure) THEN
CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex) CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex,.TRUE.)
CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
END IF END IF
...@@ -928,7 +931,7 @@ MODULE m_cdn_io ...@@ -928,7 +931,7 @@ MODULE m_cdn_io
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
currentStarsIndex = currentStarsIndex + 1 currentStarsIndex = currentStarsIndex + 1
CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars) CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars,.TRUE.)
CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
...@@ -1105,7 +1108,7 @@ MODULE m_cdn_io ...@@ -1105,7 +1108,7 @@ MODULE m_cdn_io
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
currentStepfunctionIndex = currentStepfunctionIndex + 1 currentStepfunctionIndex = currentStepfunctionIndex + 1
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, currentStructureIndex, stars) CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, currentStructureIndex, stars,.TRUE.)
CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
......
...@@ -125,7 +125,7 @@ MODULE m_cdnpot_io_common ...@@ -125,7 +125,7 @@ MODULE m_cdnpot_io_common
#ifdef CPP_HDF #ifdef CPP_HDF
SUBROUTINE checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, latharms, sym,& SUBROUTINE checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, latharms, sym,&
currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,l_storeIndices) currentStepfunctionIndex,l_storeIndices,l_CheckBroyd)
TYPE(t_input),INTENT(IN) :: input TYPE(t_input),INTENT(IN) :: input
TYPE(t_atoms),INTENT(IN) :: atoms TYPE(t_atoms),INTENT(IN) :: atoms
...@@ -139,6 +139,7 @@ MODULE m_cdnpot_io_common ...@@ -139,6 +139,7 @@ MODULE m_cdnpot_io_common
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(INOUT) :: currentStarsIndex,currentLatharmsIndex INTEGER, INTENT(INOUT) :: currentStarsIndex,currentLatharmsIndex
INTEGER, INTENT(INOUT) :: currentStructureIndex,currentStepfunctionIndex INTEGER, INTENT(INOUT) :: currentStructureIndex,currentStepfunctionIndex
LOGICAL, INTENT(IN) :: l_CheckBroyd
LOGICAL, INTENT(OUT) :: l_storeIndices LOGICAL, INTENT(OUT) :: l_storeIndices
TYPE(t_stars) :: starsTemp TYPE(t_stars) :: starsTemp
...@@ -159,7 +160,7 @@ MODULE m_cdnpot_io_common ...@@ -159,7 +160,7 @@ MODULE m_cdnpot_io_common
IF(currentStructureIndex.EQ.0) THEN IF(currentStructureIndex.EQ.0) THEN
currentStructureIndex = 1 currentStructureIndex = 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex) CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex,l_CheckBroyd)
ELSE ELSE
CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, symTemp, currentStructureIndex) CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, symTemp, currentStructureIndex)
CALL compareStructure(input, atoms, vacuum, cell, sym, inputTemp, atomsTemp, vacuumTemp, cellTemp, symTemp, l_same) CALL compareStructure(input, atoms, vacuum, cell, sym, inputTemp, atomsTemp, vacuumTemp, cellTemp, symTemp, l_same)
...@@ -168,13 +169,13 @@ MODULE m_cdnpot_io_common ...@@ -168,13 +169,13 @@ MODULE m_cdnpot_io_common
currentStructureIndex = currentStructureIndex + 1 currentStructureIndex = currentStructureIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
l_writeAll = .TRUE. l_writeAll = .TRUE.
CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex) CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, currentStructureIndex,l_CheckBroyd)
END IF END IF
END IF END IF
IF (currentStarsIndex.EQ.0) THEN IF (currentStarsIndex.EQ.0) THEN
currentStarsIndex = 1 currentStarsIndex = 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars) CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars,l_CheckBroyd)
ELSE ELSE
CALL peekStarsHDF(fileID, currentStarsIndex, structureIndexTemp) CALL peekStarsHDF(fileID, currentStarsIndex, structureIndexTemp)
l_same = structureIndexTemp.EQ.currentStructureIndex l_same = structureIndexTemp.EQ.currentStructureIndex
...@@ -185,13 +186,13 @@ MODULE m_cdnpot_io_common ...@@ -185,13 +186,13 @@ MODULE m_cdnpot_io_common
IF((.NOT.l_same).OR.l_writeAll) THEN IF((.NOT.l_same).OR.l_writeAll) THEN
currentStarsIndex = currentStarsIndex + 1 currentStarsIndex = currentStarsIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars) CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars,l_CheckBroyd)
END IF END IF
END IF END IF
IF (currentLatharmsIndex.EQ.0) THEN IF (currentLatharmsIndex.EQ.0) THEN
currentLatharmsIndex = 1 currentLatharmsIndex = 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeLatharmsHDF(fileID, currentLatharmsIndex, currentStructureIndex, latharms) CALL writeLatharmsHDF(fileID, currentLatharmsIndex, currentStructureIndex, latharms,l_checkBroyd)
ELSE ELSE
CALL peekLatharmsHDF(fileID, currentLatharmsIndex, structureIndexTemp) CALL peekLatharmsHDF(fileID, currentLatharmsIndex, structureIndexTemp)
l_same = structureIndexTemp.EQ.currentStructureIndex l_same = structureIndexTemp.EQ.currentStructureIndex
...@@ -202,14 +203,14 @@ MODULE m_cdnpot_io_common ...@@ -202,14 +203,14 @@ MODULE m_cdnpot_io_common
IF((.NOT.l_same).OR.l_writeAll) THEN IF((.NOT.l_same).OR.l_writeAll) THEN
currentLatharmsIndex = currentLatharmsIndex + 1 currentLatharmsIndex = currentLatharmsIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeLatharmsHDF(fileID, currentLatharmsIndex, currentStructureIndex, latharms) CALL writeLatharmsHDF(fileID, currentLatharmsIndex, currentStructureIndex, latharms,l_CheckBroyd)
END IF END IF
END IF END IF
IF(currentStepfunctionIndex.EQ.0) THEN IF(currentStepfunctionIndex.EQ.0) THEN
currentStepfunctionIndex = 1 currentStepfunctionIndex = 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex,& CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex,&
currentStructureIndex, stars) currentStructureIndex, stars,l_CheckBroyd)
ELSE ELSE
CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp) CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp)
l_same = (starsIndexTemp.EQ.currentStarsIndex).AND.(structureIndexTemp.EQ.currentStructureIndex) l_same = (starsIndexTemp.EQ.currentStarsIndex).AND.(structureIndexTemp.EQ.currentStructureIndex)
...@@ -221,7 +222,7 @@ MODULE m_cdnpot_io_common ...@@ -221,7 +222,7 @@ MODULE m_cdnpot_io_common
currentStepfunctionIndex = currentStepfunctionIndex + 1 currentStepfunctionIndex = currentStepfunctionIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex,& CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex,&
currentStructureIndex, stars) currentStructureIndex, stars,l_CheckBroyd)
END IF END IF
END IF END IF
......
...@@ -228,11 +228,12 @@ MODULE m_cdnpot_io_hdf ...@@ -228,11 +228,12 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE writePOTHeaderData END SUBROUTINE writePOTHeaderData
SUBROUTINE writeStarsHDF(fileID, starsIndex, structureIndex, stars) SUBROUTINE writeStarsHDF(fileID, starsIndex, structureIndex, stars, l_checkBroyd)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: starsIndex, structureIndex INTEGER, INTENT(IN) :: starsIndex, structureIndex
TYPE(t_stars), INTENT(IN) :: stars TYPE(t_stars), INTENT(IN) :: stars
LOGICAL, INTENT(IN) :: l_CheckBroyd
INTEGER(HID_T) :: groupID INTEGER(HID_T) :: groupID
INTEGER :: hdfError, ft2_gf_dim, dimsInt(7) INTEGER :: hdfError, ft2_gf_dim, dimsInt(7)
...@@ -267,7 +268,7 @@ MODULE m_cdnpot_io_hdf ...@@ -267,7 +268,7 @@ MODULE m_cdnpot_io_hdf
INQUIRE(FILE='broyd',EXIST=l_exist) INQUIRE(FILE='broyd',EXIST=l_exist)
IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist) IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
IF (l_exist) CALL juDFT_warn('Stars change but broyden files detected!') IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Stars change but broyden files detected!')
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError) CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
...@@ -631,11 +632,12 @@ MODULE m_cdnpot_io_hdf ...@@ -631,11 +632,12 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE peekStarsHDF END SUBROUTINE peekStarsHDF
SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars) SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars, l_CheckBroyd)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: stepfunctionIndex, starsIndex, structureIndex INTEGER, INTENT(IN) :: stepfunctionIndex, starsIndex, structureIndex
TYPE(t_stars), INTENT(IN) :: stars TYPE(t_stars), INTENT(IN) :: stars
LOGICAL, INTENT(IN) :: l_CheckBroyd
INTEGER :: ifftd INTEGER :: ifftd
...@@ -658,7 +660,7 @@ MODULE m_cdnpot_io_hdf ...@@ -658,7 +660,7 @@ MODULE m_cdnpot_io_hdf
INQUIRE(FILE='broyd',EXIST=l_exist) INQUIRE(FILE='broyd',EXIST=l_exist)
IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist) IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
IF (l_exist) CALL juDFT_warn('Stepfunction change but broyden files detected!') IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Stepfunction change but broyden files detected!')
ifftd = size(stars%ufft) ifftd = size(stars%ufft)
...@@ -776,11 +778,12 @@ MODULE m_cdnpot_io_hdf ...@@ -776,11 +778,12 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE peekStepfunctionHDF END SUBROUTINE peekStepfunctionHDF
SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, structureIndex, latharms) SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, structureIndex, latharms, l_CheckBroyd)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: latharmsIndex, structureIndex INTEGER, INTENT(IN) :: latharmsIndex, structureIndex
TYPE(t_sphhar), INTENT(IN) :: latharms TYPE(t_sphhar), INTENT(IN) :: latharms
LOGICAL, INTENT(IN) :: l_CheckBroyd
INTEGER :: hdfError INTEGER :: hdfError
INTEGER(HID_T) :: groupID INTEGER(HID_T) :: groupID
...@@ -804,7 +807,7 @@ MODULE m_cdnpot_io_hdf ...@@ -804,7 +807,7 @@ MODULE m_cdnpot_io_hdf
INQUIRE(FILE='broyd',EXIST=l_exist) INQUIRE(FILE='broyd',EXIST=l_exist)
IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist) IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
IF (l_exist) CALL juDFT_warn('Lattice harmonics change but broyden files detected!') IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Lattice harmonics change but broyden files detected!')
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError) CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
...@@ -949,7 +952,7 @@ MODULE m_cdnpot_io_hdf ...@@ -949,7 +952,7 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE peekLatharmsHDF END SUBROUTINE peekLatharmsHDF
SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, structureIndex) SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, sym, structureIndex, l_CheckBroyd)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: structureIndex INTEGER, INTENT(IN) :: structureIndex
...@@ -959,6 +962,7 @@ MODULE m_cdnpot_io_hdf ...@@ -959,6 +962,7 @@ MODULE m_cdnpot_io_hdf
TYPE(t_vacuum), INTENT(IN) :: vacuum TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym),INTENT(IN) :: sym
LOGICAL, INTENT(IN) :: l_CheckBroyd
INTEGER(HID_T) :: groupID INTEGER(HID_T) :: groupID
INTEGER :: hdfError, i INTEGER :: hdfError, i
...@@ -1012,7 +1016,7 @@ MODULE m_cdnpot_io_hdf ...@@ -1012,7 +1016,7 @@ MODULE m_cdnpot_io_hdf
INQUIRE(FILE='broyd',EXIST=l_exist) INQUIRE(FILE='broyd',EXIST=l_exist)
IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist) IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
IF (l_exist) CALL juDFT_warn('Structure / parameter change but broyden files detected!') IF (l_exist.AND.l_CheckBroyd) CALL juDFT_warn('Structure / parameter change but broyden files detected!')
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError) CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
......
...@@ -203,7 +203,7 @@ MODULE m_pot_io ...@@ -203,7 +203,7 @@ MODULE m_pot_io
CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,& CALL checkAndWriteMetadataHDF(fileID, input, atoms, cell, vacuum, oneD, stars, sphhar, sym,&
currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,l_storeIndices) currentStepfunctionIndex,l_storeIndices,.TRUE.)
archiveName = 'illegalPotentialArchive' archiveName = 'illegalPotentialArchive'
IF (archiveType.EQ.POT_ARCHIVE_TYPE_TOT_const) THEN IF (archiveType.EQ.POT_ARCHIVE_TYPE_TOT_const) THEN
......
...@@ -60,6 +60,7 @@ CONTAINS ...@@ -60,6 +60,7 @@ CONTAINS
WRITE(*,'(a)')"" WRITE(*,'(a)')""
WRITE(*,'(a)')"HDF density file relevant options:" WRITE(*,'(a)')"HDF density file relevant options:"
WRITE(*,'(a)')"-no_cdn_hdf : disable HDF charge density mode (activated by default if HDF5 is available)" WRITE(*,'(a)')"-no_cdn_hdf : disable HDF charge density mode (activated by default if HDF5 is available)"
WRITE(*,'(a)')"-last_extra : generate an additional file cdn_last.hdf that contains only the last density"
WRITE(*,'(a)')"-sd N : use starting density N, where N is the index of the density according to -info" WRITE(*,'(a)')"-sd N : use starting density N, where N is the index of the density according to -info"
WRITE(*,'(a)')"-delden N-M : delete densities N to M" WRITE(*,'(a)')"-delden N-M : delete densities N to M"
WRITE(*,'(a)')"-delden N : delete density N" WRITE(*,'(a)')"-delden N : delete density N"
......
...@@ -315,6 +315,15 @@ contains ...@@ -315,6 +315,15 @@ contains
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,& CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
1,results%last_distance,results%ef,.TRUE.,inDen) 1,results%last_distance,results%ef,.TRUE.,inDen)
#ifdef CPP_HDF
IF (judft_was_argument("-last_extra")) THEN
CALL system("rm cdn_last.hdf")
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
1,results%last_distance,results%ef,.TRUE.,inDen,'cdn_last')
END IF
#endif
inDen%iter = inDen%iter + 1 inDen%iter = inDen%iter + 1
7900 FORMAT (/,'----> distance of charge densities for spin ',i2,' it=',i5,':',f13.6,' me/bohr**3') 7900 FORMAT (/,'----> distance of charge densities for spin ',i2,' it=',i5,':',f13.6,' me/bohr**3')
......
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