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fleur
Commit 07a56289 authored by Daniel Wortmann's avatar Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop

parents 09629253 5cfd4bf2
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Showing with 1895 additions and 40 deletions
dos/evaldos.f90
View file @ 07a56289
......@@ -475,18 +475,18 @@
OPEN (18,FILE='bands'//spin12(jspin))
ntb = minval(nevk(:))
kx(1) = 0.0
vkr(:,1)=matmul(cell%bmat,vk(:,1))
vkr(:,1)=matmul(vk(:,1),cell%bmat)
DO k = 2, kpts%nkpt
vkr(:,k)=matmul(cell%bmat,vk(:,k))
dk = ( vkr(1,k) - vkr(1,k-1) )**2 + ( vkr(2,k) - vkr(2,k-1) )**2 +&
( vkr(3,k) - vkr(3,k-1) )**2
kx(k) = kx(k-1) + sqrt(dk)
vkr(:,k)=matmul(vk(:,k),cell%bmat)
dk = (vkr(1,k)-vkr(1,k-1))**2 + (vkr(2,k)-vkr(2,k-1) )**2 + &
(vkr(3,k)-vkr(3,k-1))**2
kx(k) = kx(k-1) + sqrt(dk)
ENDDO
DO i = 1, ntb
DO k = 1, kpts%nkpt
write(18,'(2f15.9)') kx(k),ev(i,k)
ENDDO
DO k = 1, kpts%nkpt
write(18,'(2f15.9)') kx(k),ev(i,k)
ENDDO
ENDDO
CLOSE (18)
ENDIF
......
io/CMakeLists.txt
View file @ 07a56289
......@@ -14,7 +14,8 @@ io/eig66_mpi.F90
io/nocoInputCheck.F90
io/inpnoco.F90
io/loddop.f90
io/cdn_io.f90
io/cdnpot_io_hdf.F90
io/cdn_io.F90
io/pot_io.f90
io/rw_inp.f90
io/rw_noco.f90
......
io/cdn_io.f90 → io/cdn_io.F90
View file @ 07a56289
......@@ -18,6 +18,10 @@ MODULE m_cdn_io
USE m_juDFT
USE m_loddop
USE m_wrtdop
USE m_cdnpot_io_hdf
#ifdef CPP_HDF
USE hdf5
#endif
IMPLICIT NONE
PRIVATE
......@@ -68,19 +72,70 @@ MODULE m_cdn_io
LOGICAL :: l_exist, l_rhomatFile
CHARACTER(LEN=30) :: filename
#ifdef CPP_HDF
INTEGER(HID_T) :: fileID
#endif
INTEGER :: currentStarsIndex,currentLatharmsIndex
INTEGER :: currentStructureIndex,currentDensityIndex
INTEGER :: lastDensityIndex, densityType
CHARACTER(LEN=30) :: archiveName
TYPE(t_cell) :: cellTemp
CALL getMode(mode)
IF(mode.EQ.CDN_HDF5_MODE) THEN
#ifdef CPP_HDF
densityType = 0
archiveName = ''
INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
IF (l_exist) THEN
!load density from cdn.hdf and exit subroutine
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,currentDensityIndex)
currentDensityIndex = currentDensityIndex + relCdnIndex ! This is actually wrong. I should go back step by step.
IF (archiveType.EQ.CDN_ARCHIVE_TYPE_CDN_const) THEN
archiveName = 'cdn'
ELSE
WRITE(archiveName,'(a,i0)') '/cdn-', currentDensityIndex
END IF
SELECT CASE (inOrOutCDN)
CASE (CDN_INPUT_DEN_const)
IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
densityType = DENSITY_TYPE_NOCO_IN_const
ELSE
densityType = DENSITY_TYPE_IN_const
END IF
CASE (CDN_OUTPUT_DEN_const)
IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
densityType = DENSITY_TYPE_NOCO_OUT_const
ELSE
densityType = DENSITY_TYPE_OUT_const
END IF
CASE DEFAULT
WRITE(*,*) 'inOrOutCDN = ', inOrOutCDN
CALL juDFT_error("Invalid inOrOutCDN selected.",calledby ="writeDensity")
END SELECT
l_exist = isDensityEntryPresentHDF(fileID,archiveName,densityType)
CALL closeCDN_HDF(fileID)
END IF
IF (l_exist) THEN
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,currentDensityIndex)
CALL readDensityHDF(fileID, archiveName, densityType,&
iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
CALL closeCDN_HDF(fileID)
RETURN
ELSE
WRITE(*,*) 'cdn.hdf file not found.'
WRITE(*,*) 'cdn.hdf file or relevant density entry not found.'
WRITE(*,*) 'Falling back to stream access file cdn.str.'
mode = CDN_STREAM_MODE
END IF
#endif
END IF
IF(mode.EQ.CDN_STREAM_MODE) THEN
......@@ -164,12 +219,13 @@ MODULE m_cdn_io
END SUBROUTINE readDensity
SUBROUTINE writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,inOrOutCDN,&
SUBROUTINE writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,inOrOutCDN,&
relCdnIndex,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_sphhar),INTENT(IN) :: sphhar
TYPE(t_input),INTENT(IN) :: input
TYPE(t_sym),INTENT(IN) :: sym
......@@ -196,15 +252,83 @@ MODULE m_cdn_io
INTEGER :: mode, iterTemp, k, i, iVac, j, iUnit
INTEGER :: d1, d10, asciioffset, iUnitTemp
LOGICAL :: l_exist
LOGICAL :: l_exist, l_storeIndices
CHARACTER(len=30) :: filename
CHARACTER(len=5) :: cdnfile
#ifdef CPP_HDF
INTEGER(HID_T) :: fileID
#endif
INTEGER :: currentStarsIndex,currentLatharmsIndex
INTEGER :: currentStructureIndex,currentDensityIndex
INTEGER :: lastDensityIndex, densityType
CHARACTER(LEN=30) :: archiveName
CALL getMode(mode)
IF(mode.EQ.CDN_HDF5_MODE) THEN
! Write density to cdn.hdf file
STOP 'CDN_HDF5_MODE not yet implemented!'
#ifdef CPP_HDF
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,currentDensityIndex)
l_storeIndices = .FALSE.
IF (currentStarsIndex.EQ.0) THEN
currentStarsIndex = 1
l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, stars)
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)
END IF
lastDensityIndex = currentDensityIndex
IF(relCdnIndex.NE.0) THEN
currentDensityIndex = currentDensityIndex+relCdnIndex
l_storeIndices = .TRUE.
END IF
archiveName = ''
IF (archiveType.EQ.CDN_ARCHIVE_TYPE_CDN_const) THEN
archiveName = 'cdn'
ELSE
WRITE(archiveName,'(a,i0)') '/cdn-', currentDensityIndex
END IF
densityType = 0
SELECT CASE (inOrOutCDN)
CASE (CDN_INPUT_DEN_const)
IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
densityType = DENSITY_TYPE_NOCO_IN_const
ELSE
densityType = DENSITY_TYPE_IN_const
END IF
CASE (CDN_OUTPUT_DEN_const)
IF (archiveType.EQ.CDN_ARCHIVE_TYPE_NOCO_const) THEN
densityType = DENSITY_TYPE_NOCO_OUT_const
ELSE
densityType = DENSITY_TYPE_OUT_const
END IF
CASE DEFAULT
WRITE(*,*) 'inOrOutCDN = ', inOrOutCDN
CALL juDFT_error("Invalid inOrOutCDN selected.",calledby ="writeDensity")
END SELECT
CALL writeDensityHDF(input, fileID, archiveName, densityType, lastDensityIndex,&
currentStarsIndex, currentLatharmsIndex, currentStructureIndex,&
iter+relCdnIndex,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
IF(l_storeIndices) THEN
CALL writeHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,&
currentStructureIndex,currentDensityIndex)
END IF
CALL closeCDN_HDF(fileID)
#endif
ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
! Write density to cdn.str file
STOP 'CDN_STREAM_MODE not yet implemented!'
......@@ -357,19 +481,28 @@ MODULE m_cdn_io
LOGICAL :: l_exist
CHARACTER(LEN=30) :: filename
#ifdef CPP_HDF
INTEGER(HID_T) :: fileID
#endif
INTEGER :: currentStarsIndex,currentLatharmsIndex
INTEGER :: currentStructureIndex,currentDensityIndex
CALL getMode(mode)
IF(mode.EQ.CDN_HDF5_MODE) THEN
INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
#ifdef CPP_HDF
l_exist = isCoreDensityPresentHDF()
IF (l_exist) THEN
!load density from cdn.hdf and exit subroutine
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,currentDensityIndex)
CALL readCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
CALL closeCDN_HDF(fileID)
RETURN
ELSE
WRITE(*,*) 'cdn.hdf file not found.'
WRITE(*,*) 'No core density is available in HDF5 format.'
WRITE(*,*) 'Falling back to stream access file cdn.str.'
mode = CDN_STREAM_MODE
END IF
#endif
END IF
IF(mode.EQ.CDN_STREAM_MODE) THEN
......@@ -417,11 +550,20 @@ MODULE m_cdn_io
INTEGER :: mode, iUnit, iSpin, iAtom, i
#ifdef CPP_HDF
INTEGER(HID_T) :: fileID
#endif
INTEGER :: currentStarsIndex,currentLatharmsIndex
INTEGER :: currentStructureIndex,currentDensityIndex
CALL getMode(mode)
IF(mode.EQ.CDN_HDF5_MODE) THEN
! Write core density to cdn.hdf file
STOP 'CDN_HDF5_MODE not yet implemented!'
#ifdef CPP_HDF
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,currentDensityIndex)
CALL writeCoreDensityHDF(fileID,input,atoms,dimension,rhcs,tecs,qints)
CALL closeCDN_HDF(fileID)
#endif
ELSE IF(mode.EQ.CDN_STREAM_MODE) THEN
! Write core density to cdn.str file
STOP 'CDN_STREAM_MODE not yet implemented!'
......@@ -445,8 +587,17 @@ MODULE m_cdn_io
INTEGER, INTENT(OUT) :: mode
mode = CDN_DIRECT_MODE
IF (juDFT_was_argument("-stream_cdn")) mode=CDN_STREAM_MODE
IF (juDFT_was_argument("-hdf_cdn")) mode=CDN_HDF5_MODE
IF (juDFT_was_argument("-stream_cdn")) THEN
mode=CDN_STREAM_MODE
END IF
IF (juDFT_was_argument("-hdf_cdn")) THEN
#ifdef CPP_HDF
mode=CDN_HDF5_MODE
#else
WRITE(*,*) 'Code not compiled with HDF5 support.'
WRITE(*,*) 'Falling back to direct access.'
#endif
END IF
END SUBROUTINE getMode
LOGICAL FUNCTION isDensityFilePresent(archiveType)
......@@ -499,11 +650,13 @@ MODULE m_cdn_io
CALL getMode(mode)
IF (mode.EQ.CDN_HDF5_MODE) THEN
INQUIRE(FILE='cdn.hdf',EXIST=l_exist)
#ifdef CPP_HDF
l_exist = isCoreDensityPresentHDF()
IF(l_exist) THEN
STOP 'Not yet implemented!'
isCoreDensityPresent = l_exist
RETURN
END IF
#endif
END IF
IF ((mode.EQ.CDN_STREAM_MODE).OR.(mode.EQ.CDN_HDF5_MODE)) THEN
......
io/cdnpot_io_hdf.F90 0 → 100644
View file @ 07a56289
This diff is collapsed.
juDFT/hdf_tools_attr.F90
View file @ 07a56289
......@@ -316,7 +316,8 @@
!*****************************************************************
SUBROUTINE io_write_attint0(did,name,DATA)
!*****************************************************************
USE hdf5
USE hdf5
USE m_hdf_tools3 !This is for the subroutine io_attexists
IMPLICIT NONE
INTEGER(HID_T),INTENT(IN) ::did
......@@ -325,13 +326,21 @@
!locals
INTEGER(HSIZE_T)::dims(7)
INTEGER(HID_t)::atid,sid
INTEGER ::hdferr
INTEGER ::hdferr
LOGICAL ::l_exist
l_exist = io_attexists(did,name)
dims=(/1,0,0,0,0,0,0/)
CALL h5screate_simple_f(1,dims,sid,hdferr)
CALL h5acreate_f(did, name,H5T_NATIVE_INTEGER,sid,atid,hdferr)
CALL h5awrite_f(atid,H5T_NATIVE_INTEGER,DATA,dims, hdferr)
CALL h5aclose_f(atid,hdferr)
CALL h5sclose_f(sid,hdferr)
IF(l_exist) THEN
CALL h5aopen_f(did,name,atid,hdferr)
CALL h5awrite_f(atid,H5T_NATIVE_INTEGER,DATA,dims, hdferr)
CALL h5aclose_f(atid,hdferr)
ELSE
CALL h5screate_simple_f(1,dims,sid,hdferr)
CALL h5acreate_f(did, name,H5T_NATIVE_INTEGER,sid,atid,hdferr)
CALL h5awrite_f(atid,H5T_NATIVE_INTEGER,DATA,dims, hdferr)
CALL h5aclose_f(atid,hdferr)
CALL h5sclose_f(sid,hdferr)
END IF
CALL io_check('io_write_attint0'//name,hdferr)
END SUBROUTINE
!*****************************************************************
......
main/cdngen.f90
View file @ 07a56289
......@@ -486,7 +486,7 @@
CALL juDFT_error("slice OK",calledby="cdngen")
END IF
CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
CDN_OUTPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
ENDIF
......
main/mix.F90
View file @ 07a56289
......@@ -304,7 +304,7 @@ CONTAINS
CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,&
qpw,rhtxy,rho,rht,.FALSE., fix)
CALL writeDensity(stars,vacuum,atoms,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,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
DEALLOCATE ( cdom,cdomvz,cdomvxy )
......
main/vgen.F90
View file @ 07a56289
......@@ -165,7 +165,7 @@ CONTAINS
ENDIF
IF (input%total.OR.reap) THEN
CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
END IF
......
optional/cdnsp.f90
View file @ 07a56289
......@@ -108,7 +108,7 @@
ENDDO
ENDIF
! ----> write the spin-polarized density
CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
CDN_INPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
!
! -----> This part is only used for testing th e magnetic moment in
......
optional/flipcdn.f90
View file @ 07a56289
......@@ -89,7 +89,7 @@
na = na + atoms%neq(n)
ENDDO
! ----> write the spin-polarized density
CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
!
! for lda+U: flip n-matrix
......
optional/pldngen.f90
View file @ 07a56289
......@@ -325,7 +325,7 @@
inp=input
inp%jspins=1
CALL writeDensity(stars,vacuum,atoms,sphhar,inp,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,inp,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
0,iter,rho(:,0:,1:,1:1),qpw(1:,1:1),rht(1:,1:,1:1),rhtxy(1:,1:,1:,1:1),cdom,cdomvz,cdomvxy)
!---> save mx to file mdnx
......
optional/stden.f90
View file @ 07a56289
......@@ -243,7 +243,7 @@
! Write superposed density onto density file
!
iter = 0
CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,CDN_INPUT_DEN_const,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,CDN_INPUT_DEN_const,&
1,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
!
! Check continuity
......
vgen/rhodirgen.f90
View file @ 07a56289
......@@ -397,7 +397,7 @@ CONTAINS
!---> write spin-up and -down density on file cdn
CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
DEALLOCATE (qpw,rhtxy,cdom,cdomvz,cdomvxy,&
......
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