Skip to content

GitLab

fleur
fleur
Commit 7fe131dc authored by Daniel Wortmann's avatar Daniel Wortmann
Browse files
Options

Merge branch 'develop' of fleur-git:fleur into develop

parents 8ad44b90 ea0757ed
Hide whitespace changes
Inline Side-by-side
Showing with 261 additions and 46 deletions
cdn/cdnval.F90
View file @ 7fe131dc
......@@ -540,8 +540,10 @@ CONTAINS
noccbd,n_start,n_end,&
lapw%nmat,lapw%nv,ello,evdu,epar,kveclo,&
lapw%k1,lapw%k2,lapw%k3,bkpt,wk,nbands,eig,zMat)
#ifdef CPP_MPI
! Sinchronizes the RMA operations
if (l_evp) CALL MPI_BARRIER(mpi%mpi_comm,ie)
#endif
!IF (l_evp.AND.(isize.GT.1)) THEN
! eig(1:noccbd) = eig(n_start:n_end)
!ENDIF
......
io/cdn_io.F90
View file @ 7fe131dc
......@@ -31,7 +31,7 @@ MODULE m_cdn_io
PUBLIC readCoreDensity, writeCoreDensity
PUBLIC readStars, writeStars
PUBLIC readStepfunction, writeStepfunction
PUBLIC setStartingDensity, readPrevEFermi
PUBLIC setStartingDensity, readPrevEFermi, deleteDensities
PUBLIC CDN_INPUT_DEN_const, CDN_OUTPUT_DEN_const
PUBLIC CDN_ARCHIVE_TYPE_CDN1_const, CDN_ARCHIVE_TYPE_NOCO_const
PUBLIC CDN_ARCHIVE_TYPE_CDN_const
......@@ -62,11 +62,16 @@ MODULE m_cdn_io
INTEGER :: readDensityIndex, lastDensityIndex
CHARACTER(LEN=30) :: archiveName
INTEGER :: dateTemp, timeTemp
INTEGER :: iterTemp, starsIndexTemp, latharmsIndexTemp
INTEGER :: structureIndexTemp,stepfunctionIndexTemp
INTEGER :: previousDensityIndex, jspinsTemp
REAL :: fermiEnergyTemp, distanceTemp
LOGICAL :: l_qfixTemp
CHARACTER(LEN=10) :: dateString
CHARACTER(LEN=10) :: timeString
CHARACTER(LEN=19) :: timeStampString
CHARACTER(LEN=15) :: distanceString
CALL getMode(mode)
......@@ -80,7 +85,7 @@ MODULE m_cdn_io
IF (l_exist) THEN
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
WRITE(*,*) 'densityIndex iteration prevDensity prevDistance'
WRITE(*,*) 'densityIndex iteration prevDensity prevDistance timeStamp'
DO i = 1, lastDensityIndex
archiveName = ''
WRITE(archiveName,'(a,i0)') '/cdn-', i
......@@ -93,10 +98,22 @@ MODULE m_cdn_io
CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
iterTemp, starsIndexTemp, latharmsIndexTemp, structureIndexTemp,&
stepfunctionIndexTemp,previousDensityIndex, jspinsTemp,&
distanceTemp, fermiEnergyTemp, l_qfixTemp)
dateTemp, timeTemp, distanceTemp, fermiEnergyTemp, l_qfixTemp)
WRITE(*,'(1x,i7,6x,i7,7x,i7,4x,f15.8)') i, iterTemp, previousDensityIndex, distanceTemp
WRITE(dateString,'(i8)'), dateTemp
WRITE(timeString,'(i6)'), timeTemp
distanceString = ''
IF (distanceTemp.GE.-1e-10) THEN
WRITE(distanceString,'(f15.8)') distanceTemp
END IF
WRITE(timeStampString,'(a4,a1,a2,a1,a2,1x,a2,a1,a2,a1,a2)') &
dateString(1:4),'/',dateString(5:6),'/',dateString(7:8),&
timeString(1:2),':',timeString(3:4),':',timeString(5:6)
WRITE(*,'(1x,i7,6x,i7,7x,i7,4x,a15,3x,a)') i, iterTemp, previousDensityIndex, distanceString,&
TRIM(ADJUSTL(timeStampString))
END DO
CALL closeCDNPOT_HDF(fileID)
ELSE
......@@ -198,7 +215,7 @@ MODULE m_cdn_io
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
CALL readDensityHDF(fileID, archiveName, densityType,&
CALL readDensityHDF(fileID, input, stars, sphhar, atoms, vacuum, oneD, archiveName, densityType,&
fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
CALL closeCDNPOT_HDF(fileID)
......@@ -321,13 +338,16 @@ MODULE m_cdn_io
TYPE(t_sphhar) :: sphharTemp
TYPE(t_input) :: inputTemp
TYPE(t_sym) :: symTemp
TYPE(t_cell) :: cellTemp
TYPE(t_oneD) :: oneDTemp
COMPLEX, ALLOCATABLE :: fpwTemp(:,:), fzxyTemp(:,:,:,:)
REAL, ALLOCATABLE :: frTemp(:,:,:,:), fzTemp(:,:,:)
INTEGER :: mode, iterTemp, k, i, iVac, j, iUnit
INTEGER :: d1, d10, asciioffset, iUnitTemp
LOGICAL :: l_exist, l_storeIndices
LOGICAL :: l_exist, l_storeIndices, l_writeNew
LOGICAL :: l_writeAll
CHARACTER(len=30) :: filename
CHARACTER(len=5) :: cdnfile
......@@ -341,11 +361,18 @@ MODULE m_cdn_io
INTEGER :: starsIndexTemp, latharmsIndexTemp, structureIndexTemp
INTEGER :: stepfunctionIndexTemp
INTEGER :: jspinsTemp
INTEGER :: date, time, dateTemp, timeTemp
REAL :: fermiEnergyTemp, distanceTemp
LOGICAL :: l_qfixTemp
CHARACTER(LEN=30) :: archiveName
CHARACTER(LEN=8) :: dateString
CHARACTER(LEN=10) :: timeString
CHARACTER(LEN=10) :: zone
CALL getMode(mode)
CALL DATE_AND_TIME(dateString,timeString,zone)
READ(dateString,'(i8)') date
READ(timeString,'(i6)') time
IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
......@@ -353,25 +380,90 @@ MODULE m_cdn_io
currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
l_storeIndices = .FALSE.
l_writeAll = .FALSE.
IF(currentStructureIndex.EQ.0) THEN
currentStructureIndex = 1
l_storeIndices = .TRUE.
l_writeAll = .TRUE.
CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
ELSE
CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, currentStructureIndex)
l_writeNew = .FALSE.
IF(atoms%ntype.NE.atomsTemp%ntype) l_writeNew = .TRUE.
IF(atoms%nat.NE.atomsTemp%nat) l_writeNew = .TRUE.
IF(atoms%lmaxd.NE.atomsTemp%lmaxd) l_writeNew = .TRUE.
IF(atoms%jmtd.NE.atomsTemp%jmtd) l_writeNew = .TRUE.
IF(vacuum%dvac.NE.vacuumTemp%dvac) l_writeNew = .TRUE.
IF(ANY(ABS(cell%amat(:,:)-cellTemp%amat(:,:)).GT.1e-10)) l_writeNew = .TRUE.
IF(.NOT.l_writeNew) THEN
IF(ANY(atoms%nz(:).NE.atomsTemp%nz(:))) l_writeNew = .TRUE.
IF(ANY(atoms%lmax(:).NE.atomsTemp%lmax(:))) l_writeNew = .TRUE.
END IF
IF(.NOT.l_writeNew) THEN
DO i = 1, atoms%nat
IF(ANY(ABS(atoms%pos(:,i)-atomsTemp%pos(:,i)).GT.1e-10)) l_writeNew = .TRUE.
END DO
END IF
IF(l_writeNew) THEN
currentStructureIndex = currentStructureIndex + 1
l_storeIndices = .TRUE.
l_writeAll = .TRUE.
CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
END IF
END IF
IF (currentStarsIndex.EQ.0) THEN
currentStarsIndex = 1
l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, stars)
ELSE
CALL readStarsHDF(fileID, currentStarsIndex, starsTemp)
l_writeNew = .FALSE.
IF(ABS(stars%gmax-starsTemp%gmax).GT.1e-10) l_writeNew = .TRUE.
IF(stars%ng3.NE.starsTemp%ng3) l_writeNew = .TRUE.
IF(stars%ng2.NE.starsTemp%ng2) l_writeNew = .TRUE.
IF(stars%mx1.NE.starsTemp%mx1) l_writeNew = .TRUE.
IF(stars%mx2.NE.starsTemp%mx2) l_writeNew = .TRUE.
IF(stars%mx3.NE.starsTemp%mx3) l_writeNew = .TRUE.
IF(stars%kimax.NE.starsTemp%kimax) l_writeNew = .TRUE.
IF(stars%kimax2.NE.starsTemp%kimax2) l_writeNew = .TRUE.
IF(l_writeNew.OR.l_writeAll) THEN
currentStarsIndex = currentStarsIndex + 1
l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, stars)
END IF
END IF
IF (currentLatharmsIndex.EQ.0) THEN
currentLatharmsIndex = 1
l_storeIndices = .TRUE.
CALL writeLatharmsHDF(fileID, currentLatharmsIndex, sphhar)
END IF
IF(currentStructureIndex.EQ.0) THEN
currentStructureIndex = 1
l_storeIndices = .TRUE.
CALL writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, currentStructureIndex)
ELSE
CALL readLatharmsHDF(fileID, currentLatharmsIndex, sphharTemp)
l_writeNew = .FALSE.
IF(sphhar%ntypsd.NE.sphharTemp%ntypsd) l_writeNew = .TRUE.
IF(sphhar%memd.NE.sphharTemp%memd) l_writeNew = .TRUE.
IF(sphhar%nlhd.NE.sphharTemp%nlhd) l_writeNew = .TRUE.
IF(l_writeNew.OR.l_writeAll) THEN
currentLatharmsIndex = currentLatharmsIndex + 1
l_storeIndices = .TRUE.
CALL writeLatharmsHDF(fileID, currentLatharmsIndex, sphhar)
END IF
END IF
IF(currentStepfunctionIndex.EQ.0) THEN
currentStepfunctionIndex = 1
l_storeIndices = .TRUE.
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
ELSE
CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, starsTemp)
l_writeNew = .FALSE.
IF(stars%ng3.NE.starsTemp%ng3) l_writeNew = .TRUE.
IF(stars%mx1.NE.starsTemp%mx1) l_writeNew = .TRUE.
IF(stars%mx2.NE.starsTemp%mx2) l_writeNew = .TRUE.
IF(stars%mx3.NE.starsTemp%mx3) l_writeNew = .TRUE.
IF(l_writeNew.OR.l_writeAll) THEN
currentStepfunctionIndex = currentStepfunctionIndex + 1
l_storeIndices = .TRUE.
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, stars)
END IF
END IF
previousDensityIndex = readDensityIndex
writeDensityIndex = readDensityIndex
......@@ -414,7 +506,7 @@ MODULE m_cdn_io
CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
iterTemp, starsIndexTemp, latharmsIndexTemp, structureIndexTemp,&
stepfunctionIndexTemp,previousDensityIndex, jspinsTemp,&
distanceTemp, fermiEnergyTemp, l_qfixTemp)
dateTemp, timeTemp, distanceTemp, fermiEnergyTemp, l_qfixTemp)
END IF
END IF
......@@ -433,7 +525,7 @@ MODULE m_cdn_io
CALL writeDensityHDF(input, fileID, archiveName, densityType, previousDensityIndex,&
currentStarsIndex, currentLatharmsIndex, currentStructureIndex,&
currentStepfunctionIndex,distance,fermiEnergy,l_qfix,iter+relCdnIndex,&
currentStepfunctionIndex,date,time,distance,fermiEnergy,l_qfix,iter+relCdnIndex,&
fr,fpw,fzTemp,fzxyTemp,cdom,cdomvz,cdomvxy)
DEALLOCATE(fzTemp,fzxyTemp)
......@@ -598,7 +690,7 @@ MODULE m_cdn_io
INTEGER :: starsIndex, latharmsIndex, structureIndex
INTEGER :: stepfunctionIndex
INTEGER :: iter, jspins, previousDensityIndex
INTEGER :: date, time, iter, jspins, previousDensityIndex
REAL :: fermiEnergy, distance
LOGICAL :: l_qfix, l_exist
CHARACTER(LEN=30) :: archiveName
......@@ -614,14 +706,14 @@ MODULE m_cdn_io
WRITE(archiveName,'(a,i0)') '/cdn-', readDensityIndex
CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_UNDEFINED_const,&
iter, starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
previousDensityIndex, jspins, distance, fermiEnergy, l_qfix)
previousDensityIndex, jspins, date, time, distance, fermiEnergy, l_qfix)
archiveName = ''
WRITE(archiveName,'(a,i0)') '/cdn-', previousDensityIndex
l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_NOCO_OUT_const)
IF(l_exist) THEN
CALL peekDensityEntryHDF(fileID, archiveName, DENSITY_TYPE_NOCO_OUT_const,&
iter, starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
previousDensityIndex, jspins, distance, fermiEnergy, l_qfix)
previousDensityIndex, jspins, date, time, distance, fermiEnergy, l_qfix)
eFermiPrev = fermiEnergy
ELSE
l_error = .TRUE.
......@@ -1109,6 +1201,97 @@ MODULE m_cdn_io
END SUBROUTINE setStartingDensity
SUBROUTINE deleteDensities()
#ifdef CPP_HDF
INTEGER(HID_T) :: fileID
#endif
INTEGER :: currentStarsIndex,currentLatharmsIndex
INTEGER :: currentStructureIndex,currentStepfunctionIndex
INTEGER :: readDensityIndex, lastDensityIndex
INTEGER :: ioStatus, mode, i
INTEGER :: startNumber, endNumber, separatorIndex
CHARACTER(LEN=20) :: ddString
CHARACTER(LEN=30) :: archiveName
LOGICAL :: l_exist, l_deleted
IF (.NOT.juDFT_was_argument("-delden")) THEN
RETURN
END IF
ddString = juDFT_string_for_argument("-delden")
IF (TRIM(ADJUSTL(ddString)).EQ.'') THEN
CALL juDFT_error("Densities to be deleted not specified.",calledby ="deleteDensities")
END IF
separatorIndex = -1
startNumber = -1
endNumber = -1
DO i = 1, LEN(TRIM(ADJUSTL(ddString)))
IF(VERIFY(ddString(i:i),'1234567890').NE.0) THEN
IF ((ddString(i:i).EQ.'-').AND.(separatorIndex.EQ.-1)) THEN
separatorIndex = i
ELSE
CALL juDFT_error("density deletion string format error",calledby ="deleteDensities")
END IF
END IF
END DO
IF(separatorIndex.NE.-1) THEN
READ(ddString(1:separatorIndex-1),'(i)') startNumber
READ(ddString(separatorIndex+1:LEN(TRIM(ADJUSTL(ddString)))),'(i)') endNumber
ELSE
READ(ddString(1:LEN(TRIM(ADJUSTL(ddString)))),'(i)') startNumber
READ(ddString(1:LEN(TRIM(ADJUSTL(ddString)))),'(i)') endNumber
END IF
CALL getMode(mode)
IF(mode.EQ.CDN_HDF5_MODE) THEN
INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
IF (l_exist) THEN
#ifdef CPP_HDF
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
DO i = startNumber, endNumber
archiveName = ''
WRITE(archiveName,'(a,i0)') '/cdn-', i
l_exist = isDensityEntryPresentHDF(fileID,archiveName,DENSITY_TYPE_UNDEFINED_const)
IF(.NOT.l_exist) THEN
CYCLE
END IF
l_deleted = deleteDensityEntryHDF(fileID,archiveName)
IF (l_deleted) THEN
WRITE(*,*) 'deleted density entry ', TRIM(ADJUSTL(archiveName))
END IF
END DO
CALL closeCDNPOT_HDF(fileID)
#endif
WRITE(*,*) 'Please note:'
WRITE(*,*) 'The deletion of the densities does not free the associated disk space.'
WRITE(*,*) 'To do this you have to repack the cdn.hdf file.'
WRITE(*,*) 'It can be done by using the tool h5repack, e.g., by invoking'
WRITE(*,*) 'h5repack -i cdn.hdf -o cdn-packed.hdf'
WRITE(*,*) 'mv cdn-packed.hdf cdn.hdf'
ELSE
WRITE(*,*) "No cdn.hdf file found. No density entry deleted."
END IF
ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
STOP 'CDN_STREAM_MODE not yet implemented!'
ELSE
WRITE(*,*) 'Explicit deletion of densities in direct access mode'
WRITE(*,*) 'not implemented.'
WRITE(*,*) ''
WRITE(*,*) 'Ignoring -dd command line argument.'
END IF
CALL juDFT_error("Densities deleted.")
END SUBROUTINE deleteDensities
SUBROUTINE getMode(mode)
INTEGER, INTENT(OUT) :: mode
......
io/cdn_read.F
View file @ 7fe131dc
......@@ -158,17 +158,6 @@ c
< zmat=zmat)
ENDIF
#ifdef CPP_MPI
! The barrier here is not algorithmically required.
! Nevertheless it improves the performance, presumably because it
! synchronizes the processes and prevent the latency accumulating.
! U.Alekseeva 2015
!Note: this does not work, two problems:
! a) MPI_COMM_WORLD should not be used
! b) Not all processes might reach this point due to k-point parallelization
! call MPI_BARRIER(MPI_COMM_WORLD,mpiierr)
#endif
CALL timestop("cdn_read")
! IF (nbands>neigd) CALL juDFT_error("nbands.GT.neigd",calledby
......
io/cdnpot_io_hdf.F90
View file @ 7fe131dc
......@@ -25,7 +25,7 @@ MODULE m_cdnpot_io_hdf
PUBLIC writePotentialHDF, readPotentialHDF
PUBLIC writeCoreDensityHDF, readCoreDensityHDF
PUBLIC writeCDNHeaderData, writePOTHeaderData
PUBLIC isCoreDensityPresentHDF
PUBLIC isCoreDensityPresentHDF, deleteDensityEntryHDF
PUBLIC isDensityEntryPresentHDF, isPotentialEntryPresentHDF
PUBLIC peekDensityEntryHDF
#endif
......@@ -1196,7 +1196,7 @@ MODULE m_cdnpot_io_hdf
CALL h5dclose_f(neqSetID, hdfError)
dimsInt(:1)=(/atoms%ntype/)
CALL h5dopen_f(groupID, 'jri', nzSetID, hdfError)
CALL h5dopen_f(groupID, 'jri', jriSetID, hdfError)
CALL io_read_integer1(jriSetID,(/1/),dimsInt(:1),atoms%jri)
CALL h5dclose_f(jriSetID, hdfError)
......@@ -1266,7 +1266,8 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE writeDensityHDF(input, fileID, archiveName, densityType, previousDensityIndex,&
starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
distance,fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
date,time,distance,fermiEnergy,l_qfix,iter,&
fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
TYPE(t_input), INTENT(IN) :: input
INTEGER(HID_T), INTENT(IN) :: fileID
......@@ -1275,7 +1276,7 @@ MODULE m_cdnpot_io_hdf
INTEGER, INTENT(IN) :: stepfunctionIndex
CHARACTER(LEN=*), INTENT(IN) :: archiveName
INTEGER, INTENT (IN) :: iter
INTEGER, INTENT (IN) :: date, time, iter
REAL, INTENT (IN) :: fermiEnergy, distance
LOGICAL, INTENT (IN) :: l_qfix
......@@ -1507,6 +1508,8 @@ MODULE m_cdnpot_io_hdf
CALL io_write_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
CALL io_write_attint0(archiveID,'spins',input%jspins)
CALL io_write_attint0(archiveID,'iter',iter)
CALL io_write_attint0(archiveID,'date',date)
CALL io_write_attint0(archiveID,'time',time)
CALL io_write_attreal0(archiveID,'distance',distance)
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
......@@ -1798,9 +1801,17 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE writePotentialHDF
SUBROUTINE readDensityHDF(fileID, archiveName, densityType,&
SUBROUTINE readDensityHDF(fileID, input, stars, latharms, atoms, vacuum, oneD,&
archiveName, densityType,&
fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
TYPE(t_input),INTENT(IN) :: input
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_sphhar),INTENT(IN) :: latharms
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_oneD),INTENT(IN) :: oneD
INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: densityType
CHARACTER(LEN=*), INTENT(IN) :: archiveName
......@@ -1927,23 +1938,27 @@ MODULE m_cdnpot_io_hdf
CALL io_read_attreal0(groupID,'fermiEnergy',fermiEnergy)
CALL io_read_attlog0(groupID,'l_qfix',l_qfix)
dimsInt(:4)=(/jmtd,nlhd+1,ntype,jspins/)
fr = 0.0
dimsInt(:4)=(/MIN(jmtd,atoms%jmtd),MIN(nlhd,latharms%nlhd)+1,MIN(ntype,atoms%ntype),MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
CALL io_read_real4(frSetID,(/1,1,1,1/),dimsInt(:4),fr)
CALL h5dclose_f(frSetID, hdfError)
dimsInt(:3)=(/2,ng3,jspins/)
fpw = CMPLX(0.0,0.0)
dimsInt(:3)=(/2,MIN(ng3,stars%ng3),MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
CALL io_read_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),fpw)
CALL h5dclose_f(fpwSetID, hdfError)
IF (l_film) THEN
dimsInt(:3)=(/nmzd,2,jspins/)
fz = 0.0
dimsInt(:3)=(/MIN(nmzd,vacuum%nmzd),2,MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fz', fzSetID, hdfError)
CALL io_read_real3(fzSetID,(/1,1,1/),dimsInt(:3),fz)
CALL h5dclose_f(fzSetID, hdfError)
dimsInt(:5)=(/2,nmzxyd,ng2-1,2,jspins/)
fzxy = CMPLX(0.0,0.0)
dimsInt(:5)=(/2,MIN(nmzxyd,vacuum%nmzxyd),MIN(ng2,stars%ng2)-1,2,MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fzxy', fzxySetID, hdfError)
CALL io_read_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),fzxy)
CALL h5dclose_f(fzxySetID, hdfError)
......@@ -1952,18 +1967,21 @@ MODULE m_cdnpot_io_hdf
IF((localDensityType.EQ.DENSITY_TYPE_NOCO_IN_const).OR.&
(localDensityType.EQ.DENSITY_TYPE_NOCO_OUT_const)) THEN
dimsInt(:2)=(/2,ng3/)
cdom = CMPLX(0.0,0.0)
dimsInt(:2)=(/2,MIN(ng3,stars%ng3)/)
CALL h5dopen_f(groupID, 'cdom', cdomSetID, hdfError)
CALL io_read_complex1(cdomSetID,(/-1,1/),dimsInt(:2),cdom)
CALL h5dclose_f(cdomSetID, hdfError)
IF (l_film) THEN
dimsInt(:3)=(/2,nmz,nvac/)
cdomvz = CMPLX(0.0,0.0)
dimsInt(:3)=(/2,MIN(nmz,vacuum%nmz),MIN(nvac,vacuum%nvac)/)
CALL h5dopen_f(groupID, 'cdomvz', cdomvzSetID, hdfError)
CALL io_read_complex2(cdomvzSetID,(/-1,1,1/),dimsInt(:3),cdomvz)
CALL h5dclose_f(cdomvzSetID, hdfError)
dimsInt(:4)=(/2,nmzxy,od_nq2-1,nvac/)
cdomvxy = CMPLX(0.0,0.0)
dimsInt(:4)=(/2,MIN(nmzxy,vacuum%nmzxy),MIN(od_nq2,oneD%odi%nq2)-1,MIN(nvac,vacuum%nvac)/)
CALL h5dopen_f(groupID, 'cdomvxy', cdomvxySetID, hdfError)
CALL io_read_complex3(cdomvxySetID,(/-1,1,1,1/),dimsInt(:4),cdomvxy)
CALL h5dclose_f(cdomvxySetID, hdfError)
......@@ -2102,13 +2120,13 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE peekDensityEntryHDF(fileID, archiveName, densityType,&
iter, starsIndex, latharmsIndex, structureIndex,&
stepfunctionIndex, previousDensityIndex, jspins,&
distance, fermiEnergy, l_qfix)
date, time, distance, fermiEnergy, l_qfix)
INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: densityType
CHARACTER(LEN=*), INTENT(IN) :: archiveName
INTEGER, INTENT(OUT) :: iter
INTEGER, INTENT(OUT) :: date, time, iter
INTEGER, INTENT(OUT) :: starsIndex, latharmsIndex, structureIndex, stepfunctionIndex
INTEGER, INTENT(OUT) :: previousDensityIndex, jspins
REAL, INTENT(OUT) :: fermiEnergy, distance
......@@ -2122,7 +2140,7 @@ MODULE m_cdnpot_io_hdf
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
IF(.NOT.l_exist) THEN
CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="peekDensityHDF")
CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="peekDensityEntryHDF")
END IF
localDensityType = densityType
......@@ -2152,13 +2170,13 @@ MODULE m_cdnpot_io_hdf
CASE(DENSITY_TYPE_PRECOND_const)
densityTypeName = '/precond'
CASE DEFAULT
CALL juDFT_error("Unknown density type selected",calledby ="peekDensityHDF")
CALL juDFT_error("Unknown density type selected",calledby ="peekDensityEntryHDF")
END SELECT
groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
IF(.NOT.l_exist) THEN
CALL juDFT_error('density entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="peekDensityHDF")
CALL juDFT_error('density entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="peekDensityEntryHDF")
END IF
CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
......@@ -2171,6 +2189,8 @@ MODULE m_cdnpot_io_hdf
CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
CALL io_read_attint0(archiveID,'spins',jspins)
CALL io_read_attint0(archiveID,'iter',iter)
CALL io_read_attint0(archiveID,'date',date)
CALL io_read_attint0(archiveID,'time',time)
CALL io_read_attreal0(archiveID,'distance',distance)
IF (densityType.NE.DENSITY_TYPE_UNDEFINED_const) THEN
......@@ -2313,6 +2333,26 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE readCoreDensityHDF
LOGICAL FUNCTION deleteDensityEntryHDF(fileID,archiveName)
INTEGER(HID_T), INTENT(IN) :: fileID
CHARACTER(LEN=*), INTENT(IN) :: archiveName
INTEGER :: hdfError
LOGICAL :: l_exist
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
IF(.NOT.l_exist) THEN
deleteDensityEntryHDF = .FALSE.
RETURN
END IF
CALL h5ldelete_f(fileID, archiveName, hdfError)
deleteDensityEntryHDF = .TRUE.
END FUNCTION deleteDensityEntryHDF
LOGICAL FUNCTION isCoreDensityPresentHDF()
INTEGER(HID_T) :: fileID
......
main/fleur_init.F90
View file @ 7fe131dc
......@@ -503,6 +503,7 @@
IF (mpi%irank.EQ.0) THEN
CALL fleur_info(kpts)
CALL deleteDensities()
END IF
!Finalize the MPI setup
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment