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Commit 6836a825 authored by Gregor Michalicek's avatar Gregor Michalicek
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Add LDA+U meta data I/O to io/cdnpot_io_hdf.F90

parent 1a046dfb
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Showing with 148 additions and 6 deletions
io/cdnpot_io_hdf.F90
View file @ 6836a825
......@@ -46,7 +46,7 @@ MODULE m_cdnpot_io_hdf
INTEGER, PARAMETER :: POTENTIAL_TYPE_IN_const = 1
INTEGER, PARAMETER :: POTENTIAL_TYPE_OUT_const = 2
INTEGER, PARAMETER :: FILE_FORMAT_VERSION_const = 28
INTEGER, PARAMETER :: FILE_FORMAT_VERSION_const = 29
CONTAINS
......@@ -86,7 +86,7 @@ MODULE m_cdnpot_io_hdf
CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
CALL h5gclose_f(generalGroupID, hdfError)
IF(fileFormatVersion.NE.FILE_FORMAT_VERSION_const) THEN
IF(fileFormatVersion.GT.FILE_FORMAT_VERSION_const) THEN
WRITE(*,'(a,i4)') 'cdn.hdf has file format version ', fileFormatVersion
CALL juDFT_error('cdn.hdf file format not readable.' ,calledby ="openCDN_HDF")
END IF
......@@ -954,12 +954,20 @@ MODULE m_cdnpot_io_hdf
TYPE(t_sym),INTENT(IN) :: sym
INTEGER(HID_T) :: groupID
INTEGER :: hdfError
INTEGER :: hdfError, i
CHARACTER(LEN=30) :: groupName
INTEGER(HSIZE_T) :: dims(7)
INTEGER :: dimsInt(7)
LOGICAL :: l_exist
!LDA+U arrays (start)
INTEGER :: ldau_AtomType(MAX(1,atoms%n_u))
INTEGER :: ldau_l(MAX(1,atoms%n_u))
INTEGER :: ldau_l_amf(MAX(1,atoms%n_u)) ! 1 = true, 0 = false
REAL :: ldau_U(MAX(1,atoms%n_u))
REAL :: ldau_J(MAX(1,atoms%n_u))
!LDA+U arrays (end)
INTEGER(HID_T) :: amatSpaceID, amatSetID
INTEGER(HID_T) :: nzSpaceID, nzSetID
INTEGER(HID_T) :: neqSpaceID, neqSetID
......@@ -979,6 +987,14 @@ MODULE m_cdnpot_io_hdf
INTEGER(HID_T) :: mrotSpaceID, mrotSetID
INTEGER(HID_T) :: tauSpaceID, tauSetID
!LDA+U IDs (start)
INTEGER(HID_T) :: ldau_AtomTypeSpaceID, ldau_AtomTypeSetID
INTEGER(HID_T) :: ldau_lSpaceID, ldau_lSetID
INTEGER(HID_T) :: ldau_l_amfSpaceID, ldau_l_amfSetID
INTEGER(HID_T) :: ldau_USpaceID, ldau_USetID
INTEGER(HID_T) :: ldau_JSpaceID, ldau_JSetID
!LDA+U IDs (end)
WRITE(groupname,'(a,i0)') '/structure-', structureIndex
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
......@@ -989,11 +1005,12 @@ MODULE m_cdnpot_io_hdf
INQUIRE(FILE='broyd',EXIST=l_exist)
IF (.NOT.l_exist) INQUIRE(FILE='broyd.7',EXIST=l_exist)
IF (l_exist) CALL juDFT_warn('Structure change but broyden files detected!')
IF (l_exist) CALL juDFT_warn('Structure / parameter change but broyden files detected!')
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
CALL io_write_attlog0(groupID,'l_film',input%film)
CALL io_write_attlog0(groupID,'ldauLinMix',input%ldauLinMix)
CALL io_write_attreal0(groupID,'omtil',cell%omtil)
CALL io_write_attreal0(groupID,'area',cell%area)
......@@ -1005,6 +1022,7 @@ MODULE m_cdnpot_io_hdf
CALL io_write_attint0(groupID,'nat',atoms%nat)
CALL io_write_attint0(groupID,'lmaxd',atoms%lmaxd)
CALL io_write_attint0(groupID,'jmtd',atoms%jmtd)
CALL io_write_attint0(groupID,'n_u',atoms%n_u)
CALL io_write_attint0(groupID,'nmz',vacuum%nmz)
CALL io_write_attint0(groupID,'nmzd',vacuum%nmzd)
......@@ -1173,6 +1191,59 @@ MODULE m_cdnpot_io_hdf
CALL io_write_real2(tauSetID,(/1,1/),dimsInt(:2),sym%tau)
CALL h5dclose_f(tauSetID, hdfError)
!LDA+U data (start)
IF(atoms%n_u.GT.0) THEN
ldau_l_amf = 0
DO i = 1, atoms%n_u
ldau_AtomType(i) = atoms%lda_u(i)%atomType
ldau_l(i) = atoms%lda_u(i)%l
ldau_U(i) = atoms%lda_u(i)%u
ldau_J(i) = atoms%lda_u(i)%j
IF(atoms%lda_u(i)%l_amf) ldau_l_amf(i) = 1
END DO
dims(:1)=(/atoms%n_u/)
dimsInt = dims
CALL h5screate_simple_f(1,dims(:1),ldau_AtomTypeSpaceID,hdfError)
CALL h5dcreate_f(groupID, "ldau_AtomType", H5T_NATIVE_INTEGER, ldau_AtomTypeSpaceID, ldau_AtomTypeSetID, hdfError)
CALL h5sclose_f(ldau_AtomTypeSpaceID,hdfError)
CALL io_write_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),ldau_AtomType(:atoms%n_u))
CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)
dims(:1)=(/atoms%n_u/)
dimsInt = dims
CALL h5screate_simple_f(1,dims(:1),ldau_lSpaceID,hdfError)
CALL h5dcreate_f(groupID, "ldau_l", H5T_NATIVE_INTEGER, ldau_lSpaceID, ldau_lSetID, hdfError)
CALL h5sclose_f(ldau_lSpaceID,hdfError)
CALL io_write_integer1(ldau_lSetID,(/1/),dimsInt(:1),ldau_l(:atoms%n_u))
CALL h5dclose_f(ldau_lSetID, hdfError)
dims(:1)=(/atoms%n_u/)
dimsInt = dims
CALL h5screate_simple_f(1,dims(:1),ldau_l_amfSpaceID,hdfError)
CALL h5dcreate_f(groupID, "ldau_l_amf", H5T_NATIVE_INTEGER, ldau_l_amfSpaceID, ldau_l_amfSetID, hdfError)
CALL h5sclose_f(ldau_l_amfSpaceID,hdfError)
CALL io_write_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),ldau_l_amf(:atoms%n_u))
CALL h5dclose_f(ldau_l_amfSetID, hdfError)
dims(:1)=(/atoms%n_u/)
dimsInt = dims
CALL h5screate_simple_f(1,dims(:1),ldau_USpaceID,hdfError)
CALL h5dcreate_f(groupID, "ldau_U", H5T_NATIVE_DOUBLE, ldau_USpaceID, ldau_USetID, hdfError)
CALL h5sclose_f(ldau_USpaceID,hdfError)
CALL io_write_real1(ldau_USetID,(/1/),dimsInt(:1),ldau_U(:atoms%n_u))
CALL h5dclose_f(ldau_USetID, hdfError)
dims(:1)=(/atoms%n_u/)
dimsInt = dims
CALL h5screate_simple_f(1,dims(:1),ldau_JSpaceID,hdfError)
CALL h5dcreate_f(groupID, "ldau_J", H5T_NATIVE_DOUBLE, ldau_JSpaceID, ldau_JSetID, hdfError)
CALL h5sclose_f(ldau_JSpaceID,hdfError)
CALL io_write_real1(ldau_JSetID,(/1/),dimsInt(:1),ldau_J(:atoms%n_u))
CALL h5dclose_f(ldau_JSetID, hdfError)
END IF
!LDA+U data (end)
CALL h5gclose_f(groupID, hdfError)
END SUBROUTINE writeStructureHDF
......@@ -1188,12 +1259,19 @@ MODULE m_cdnpot_io_hdf
TYPE(t_oneD),INTENT(INOUT) :: oneD
TYPE(t_sym),INTENT(INOUT) :: sym
INTEGER(HID_T) :: groupID
INTEGER :: hdfError
INTEGER(HID_T) :: groupID, generalGroupID
INTEGER :: hdfError, fileFormatVersion, i
CHARACTER(LEN=30) :: groupName
INTEGER :: dimsInt(7)
LOGICAL :: l_exist
!LDA+U arrays (start)
INTEGER, ALLOCATABLE :: ldau_AtomType(:)
INTEGER, ALLOCATABLE :: ldau_l(:)
INTEGER, ALLOCATABLE :: ldau_l_amf(:) ! 1 = true, 0 = false
REAL, ALLOCATABLE :: ldau_U(:)
REAL, ALLOCATABLE :: ldau_J(:)
INTEGER(HID_T) :: amatSetID
INTEGER(HID_T) :: nzSetID
INTEGER(HID_T) :: neqSetID
......@@ -1213,6 +1291,18 @@ MODULE m_cdnpot_io_hdf
INTEGER(HID_T) :: mrotSetID
INTEGER(HID_T) :: tauSetID
!LDA+U IDs (start)
INTEGER(HID_T) :: ldau_AtomTypeSetID
INTEGER(HID_T) :: ldau_lSetID
INTEGER(HID_T) :: ldau_l_amfSetID
INTEGER(HID_T) :: ldau_USetID
INTEGER(HID_T) :: ldau_JSetID
!LDA+U IDs (end)
CALL h5gopen_f(fileID, '/general', generalGroupID, hdfError)
! read in file format version from the header '/general'
CALL io_read_attint0(generalGroupID,'fileFormatVersion',fileFormatVersion)
WRITE(groupname,'(a,i0)') '/structure-', structureIndex
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
......@@ -1259,6 +1349,13 @@ MODULE m_cdnpot_io_hdf
CALL io_read_attchar0(groupID,'latnam',sym%latnam)
CALL io_read_attchar0(groupID,'namgrp',sym%namgrp)
IF(fileFormatVersion.GE.29) THEN
CALL io_read_attlog0(groupID,'ldauLinMix',input%ldauLinMix)
CALL io_read_attint0(groupID,'n_u',atoms%n_u)
IF(ALLOCATED(atoms%lda_u)) DEALLOCATE(atoms%lda_u)
ALLOCATE(atoms%lda_u(atoms%n_u))
END IF
IF(ALLOCATED(atoms%nz)) DEALLOCATE(atoms%nz)
IF(ALLOCATED(atoms%neq)) DEALLOCATE(atoms%neq)
IF(ALLOCATED(atoms%jri)) DEALLOCATE(atoms%jri)
......@@ -1385,6 +1482,51 @@ MODULE m_cdnpot_io_hdf
CALL io_read_real2(tauSetID,(/1,1/),dimsInt(:2),sym%tau)
CALL h5dclose_f(tauSetID, hdfError)
!LDA+U data (start)
IF((fileFormatVersion.GE.29).AND.(atoms%n_u.GT.0)) THEN
ALLOCATE(ldau_AtomType(MAX(1,atoms%n_u)))
ALLOCATE(ldau_l(MAX(1,atoms%n_u)))
ALLOCATE(ldau_l_amf(MAX(1,atoms%n_u)))
ALLOCATE(ldau_U(MAX(1,atoms%n_u)))
ALLOCATE(ldau_J(MAX(1,atoms%n_u)))
dimsInt(:1)=(/atoms%n_u/)
CALL h5dopen_f(groupID, 'ldau_AtomType', ldau_AtomTypeSetID, hdfError)
CALL io_read_integer1(ldau_AtomTypeSetID,(/1/),dimsInt(:1),ldau_AtomType)
CALL h5dclose_f(ldau_AtomTypeSetID, hdfError)
dimsInt(:1)=(/atoms%n_u/)
CALL h5dopen_f(groupID, 'ldau_l', ldau_lSetID, hdfError)
CALL io_read_integer1(ldau_lSetID,(/1/),dimsInt(:1),ldau_l)
CALL h5dclose_f(ldau_lSetID, hdfError)
dimsInt(:1)=(/atoms%n_u/)
CALL h5dopen_f(groupID, 'ldau_l_amf', ldau_l_amfSetID, hdfError)
CALL io_read_integer1(ldau_l_amfSetID,(/1/),dimsInt(:1),ldau_l_amf)
CALL h5dclose_f(ldau_l_amfSetID, hdfError)
dimsInt(:1)=(/atoms%n_u/)
CALL h5dopen_f(groupID, 'ldau_U', ldau_USetID, hdfError)
CALL io_read_real1(ldau_USetID,(/1/),dimsInt(:1),ldau_U)
CALL h5dclose_f(ldau_USetID, hdfError)
dimsInt(:1)=(/atoms%n_u/)
CALL h5dopen_f(groupID, 'ldau_J', ldau_JSetID, hdfError)
CALL io_read_real1(ldau_JSetID,(/1/),dimsInt(:1),ldau_J)
CALL h5dclose_f(ldau_JSetID, hdfError)
DO i = 1, atoms%n_u
atoms%lda_u(i)%atomType = ldau_AtomType(i)
atoms%lda_u(i)%l = ldau_l(i)
atoms%lda_u(i)%u = ldau_U(i)
atoms%lda_u(i)%j = ldau_J(i)
atoms%lda_u(i)%l_amf = .FALSE.
IF(ldau_l_amf(i).EQ.1) atoms%lda_u(i)%l_amf = .TRUE.
END DO
DEALLOCATE(ldau_AtomType,ldau_l,ldau_U,ldau_J,ldau_l_amf)
END IF
!LDA+U data (end)
CALL h5gclose_f(groupID, hdfError)
END SUBROUTINE readStructureHDF
......
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