banddos_io.F90 12.8 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
!--------------------------------------------------------------------------------
! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! This module is used to write out data that can be used to generate augmented
! DOS or bandstructure plots. For the augmentation additional data, e.g., weights
! for the orbital character of states, is stored.
!
!                                          GM' 2018
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

MODULE m_banddos_io

#ifdef CPP_HDF

21 22 23 24 25
   USE hdf5
   USE m_hdf_tools

   IMPLICIT NONE

26 27 28 29
   PUBLIC openBandDOSFile, closeBandDOSFile, writeBandDOSData

   CONTAINS

30 31 32
   SUBROUTINE openBandDOSFile(fileID, input, atoms, cell, kpts)

      USE m_types
33
      USE hdf5
34
      USE m_cdn_io
35 36 37 38 39 40 41 42 43 44

      TYPE(t_input), INTENT(IN)  :: input
      TYPE(t_atoms), INTENT(IN)  :: atoms
      TYPE(t_cell),  INTENT(IN)  :: cell
      TYPE(t_kpts),  INTENT(IN)  :: kpts

      INTEGER(HID_T),       INTENT(OUT) :: fileID

      LOGICAL           :: l_exist
      CHARACTER(LEN=30) :: filename
45 46
      INTEGER(HID_T)    :: metaGroupID
      INTEGER(HID_T)    :: generalGroupID
47 48 49 50
      INTEGER(HID_T)    :: cellGroupID
      INTEGER(HID_T)    :: atomsGroupID
      INTEGER(HID_T)    :: kptsGroupID

51 52 53
      INTEGER(HID_T)    :: stringTypeID
      INTEGER(SIZE_T)   :: stringLength

54 55 56
      INTEGER(HID_T)    :: bravaisMatrixSpaceID, bravaisMatrixSetID
      INTEGER(HID_T)    :: reciprocalCellSpaceID, reciprocalCellSetID

57 58
      INTEGER(HID_T)    :: atomPosSpaceID, atomPosSetID
      INTEGER(HID_T)    :: atomicNumbersSpaceID, atomicNumbersSetID
59
      INTEGER(HID_T)    :: equivAtomsClassSpaceID, equivAtomsClassSetID
60

61 62
      INTEGER(HID_T)    :: kptCoordSpaceID, kptCoordSetID
      INTEGER(HID_T)    :: kptWeightSpaceID, kptWeightSetID
63
      INTEGER(HID_T)    :: kptSPLabelsSpaceID, kptSPLabelsSetID
64
      INTEGER(HID_T)    :: kptsSPIndicesSpaceID, kptsSPIndicesSetID
65

66 67
      INTEGER           :: iType, j, iAtom

68
      INTEGER           :: hdfError, dimsInt(7)
69 70 71 72 73
      INTEGER           :: version
      REAL              :: eFermiPrev
      LOGICAL           :: l_error

      INTEGER           :: atomicNumbers(atoms%nat)
74
      INTEGER           :: equivAtomsGroup(atoms%nat)
75 76 77

      INTEGER(HSIZE_T)  :: dims(7)

78
      version = 1
79 80 81 82 83 84 85 86 87
      filename = 'banddos.hdf'

      INQUIRE(FILE=TRIM(ADJUSTL(filename)),EXIST=l_exist)
      IF(l_exist) THEN
         CALL system('rm '//TRIM(ADJUSTL(filename)))       
      END IF

      CALL h5fcreate_f(TRIM(ADJUSTL(filename)), H5F_ACC_TRUNC_F, fileID, hdfError, H5P_DEFAULT_F, H5P_DEFAULT_F)

88 89 90 91 92 93 94 95 96 97
      CALL h5gcreate_f(fileID, '/meta', metaGroupID, hdfError)
      CALL io_write_attint0(metaGroupID,'version',version)
      CALL h5gclose_f(metaGroupID, hdfError)

      CALL readPrevEFermi(eFermiPrev,l_error)
      IF(l_error) THEN
         ! No previous eFermi available
         eFermiPrev = 0.0
      END IF

98 99
      CALL h5gcreate_f(fileID, '/general', generalGroupID, hdfError)
      CALL io_write_attint0(generalGroupID,'spins',input%jspins)
100
      CALL io_write_attreal0(generalGroupID,'lastFermiEnergy',eFermiPrev)
101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122
      CALL h5gclose_f(generalGroupID, hdfError)

      CALL h5gcreate_f(fileID, '/cell', cellGroupID, hdfError)

      dims(:2)=(/3,3/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),bravaisMatrixSpaceID,hdfError)
      CALL h5dcreate_f(cellGroupID, "bravaisMatrix", H5T_NATIVE_DOUBLE, bravaisMatrixSpaceID, bravaisMatrixSetID, hdfError)
      CALL h5sclose_f(bravaisMatrixSpaceID,hdfError)
      CALL io_write_real2(bravaisMatrixSetID,(/1,1/),dimsInt(:2),cell%amat)
      CALL h5dclose_f(bravaisMatrixSetID, hdfError)

      dims(:2)=(/3,3/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),reciprocalCellSpaceID,hdfError)
      CALL h5dcreate_f(cellGroupID, "reciprocalCell", H5T_NATIVE_DOUBLE, reciprocalCellSpaceID, reciprocalCellSetID, hdfError)
      CALL h5sclose_f(reciprocalCellSpaceID,hdfError)
      CALL io_write_real2(reciprocalCellSetID,(/1,1/),dimsInt(:2),cell%bmat)
      CALL h5dclose_f(reciprocalCellSetID, hdfError)

      CALL h5gclose_f(cellGroupID, hdfError)

123 124 125 126 127
      iAtom = 0
      DO iType = 1, atoms%ntype
         DO j = 1, atoms%neq(iType)
            iAtom = iAtom + 1
            atomicNumbers(iAtom) = atoms%nz(iType)
128
            equivAtomsGroup(iAtom) = iType
129 130 131
         END DO
      END DO

132
      CALL h5gcreate_f(fileID, '/atoms', atomsGroupID, hdfError)
133
      CALL io_write_attint0(atomsGroupID,'nAtoms',atoms%nat)
134
      CALL io_write_attint0(atomsGroupID,'nTypes',atoms%ntype)
135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151

      dims(:2)=(/3,atoms%nat/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),atomPosSpaceID,hdfError)
      CALL h5dcreate_f(atomsGroupID, "positions", H5T_NATIVE_DOUBLE, atomPosSpaceID, atomPosSetID, hdfError)
      CALL h5sclose_f(atomPosSpaceID,hdfError)
      CALL io_write_real2(atomPosSetID,(/1,1/),dimsInt(:2),atoms%taual)
      CALL h5dclose_f(atomPosSetID, hdfError)

      dims(:1)=(/atoms%nat/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),atomicNumbersSpaceID,hdfError)
      CALL h5dcreate_f(atomsGroupID, "atomicNumbers", H5T_NATIVE_INTEGER, atomicNumbersSpaceID, atomicNumbersSetID, hdfError)
      CALL h5sclose_f(atomicNumbersSpaceID,hdfError)
      CALL io_write_integer1(atomicNumbersSetID,(/1/),dimsInt(:1),atomicNumbers)
      CALL h5dclose_f(atomicNumbersSetID, hdfError)

152 153 154 155 156 157 158 159
      dims(:1)=(/atoms%nat/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),equivAtomsClassSpaceID,hdfError)
      CALL h5dcreate_f(atomsGroupID, "equivAtomsGroup", H5T_NATIVE_INTEGER, equivAtomsClassSpaceID, equivAtomsClassSetID, hdfError)
      CALL h5sclose_f(equivAtomsClassSpaceID,hdfError)
      CALL io_write_integer1(equivAtomsClassSetID,(/1/),dimsInt(:1),equivAtomsGroup)
      CALL h5dclose_f(equivAtomsClassSetID, hdfError)

160 161 162 163 164
      CALL h5gclose_f(atomsGroupID, hdfError)

      CALL h5gcreate_f(fileID, '/kpts', kptsGroupID, hdfError)

      CALL io_write_attint0(kptsGroupID,'nkpt',kpts%nkpt)
165
      CALL io_write_attint0(kptsGroupID,'nSpecialPoints',kpts%numSpecialPoints)
166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182

      dims(:2)=(/3,kpts%nkpt/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),kptCoordSpaceID,hdfError)
      CALL h5dcreate_f(kptsGroupID, "coordinates", H5T_NATIVE_DOUBLE, kptCoordSpaceID, kptCoordSetID, hdfError)
      CALL h5sclose_f(kptCoordSpaceID,hdfError)
      CALL io_write_real2(kptCoordSetID,(/1,1/),dimsInt(:2),kpts%bk)
      CALL h5dclose_f(kptCoordSetID, hdfError)

      dims(:1)=(/kpts%nkpt/)
      dimsInt=dims
      CALL h5screate_simple_f(1,dims(:1),kptWeightSpaceID,hdfError)
      CALL h5dcreate_f(kptsGroupID, "weights", H5T_NATIVE_DOUBLE, kptWeightSpaceID, kptWeightSetID, hdfError)
      CALL h5sclose_f(kptWeightSpaceID,hdfError)
      CALL io_write_real1(kptWeightSetID,(/1/),dimsInt(:1),kpts%wtkpt)
      CALL h5dclose_f(kptWeightSetID, hdfError)

183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205
      IF (ALLOCATED(kpts%specialPointIndices)) THEN
         stringLength = LEN(kpts%specialPointNames(:))
         CALL h5tcopy_f(H5T_NATIVE_CHARACTER, stringTypeID, hdfError)
         CALL h5tset_size_f(stringTypeID, stringLength, hdfError)
         CALL h5tset_strpad_f(stringTypeID, H5T_STR_SPACEPAD_F, hdfError)
         CALL h5tset_cset_f(stringTypeID, H5T_CSET_ASCII_F, hdfError)
         dims(:1)=(/kpts%numSpecialPoints/)
         dimsInt=dims
         CALL h5screate_simple_f(1,dims(:1),kptSPLabelsSpaceID,hdfError)
         CALL h5dcreate_f(kptsGroupID, "specialPointLabels", stringTypeID, kptSPLabelsSpaceID, kptSPLabelsSetID, hdfError)
         CALL h5tclose_f(stringTypeID,hdfError)
         CALL h5sclose_f(kptSPLabelsSpaceID,hdfError)
         CALL io_write_string1(kptSPLabelsSetID,dimsInt(:1),LEN(kpts%specialPointNames(:)),kpts%specialPointNames)
         CALL h5dclose_f(kptSPLabelsSetID, hdfError)

         dims(:1)=(/kpts%numSpecialPoints/)
         dimsInt=dims
         CALL h5screate_simple_f(1,dims(:1),kptsSPIndicesSpaceID,hdfError)
         CALL h5dcreate_f(kptsGroupID, "specialPointIndices", H5T_NATIVE_INTEGER, kptsSPIndicesSpaceID, kptsSPIndicesSetID, hdfError)
         CALL h5sclose_f(kptsSPIndicesSpaceID,hdfError)
         CALL io_write_integer1(kptsSPIndicesSetID,(/1/),dimsInt(:1),kpts%specialPointIndices)
         CALL h5dclose_f(kptsSPIndicesSetID, hdfError)
      END IF
206

207 208
      CALL h5gclose_f(kptsGroupID, hdfError)

209 210
   END SUBROUTINE

211 212 213 214 215 216 217 218
   SUBROUTINE closeBandDOSFile(fileID)

      INTEGER(HID_T), INTENT(IN)  :: fileID

      INTEGER hdfError

      CALL h5fclose_f(fileID, hdfError)

219 220
   END SUBROUTINE

221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241
   SUBROUTINE writeBandDOSData(fileID,input,atoms,cell,kpts,results,banddos,dos,vacuum)

      USE m_types

      TYPE(t_input),   INTENT(IN) :: input
      TYPE(t_atoms),   INTENT(IN) :: atoms
      TYPE(t_cell),    INTENT(IN) :: cell
      TYPE(t_kpts),    INTENT(IN) :: kpts
      TYPE(t_results), INTENT(IN) :: results
      TYPE(t_banddos), INTENT(IN) :: banddos
      TYPE(t_dos),     INTENT(IN) :: dos
      TYPE(t_vacuum),  INTENT(IN) :: vacuum

      INTEGER                     :: neigd

      INTEGER(HID_T),  INTENT(IN) :: fileID

      INTEGER(HID_T)    :: eigenvaluesGroupID

      INTEGER(HID_T)    :: eigenvaluesSpaceID, eigenvaluesSetID
      INTEGER(HID_T)    :: numFoundEigsSpaceID, numFoundEigsSetID
242
      INTEGER(HID_T)    :: lLikeChargeSpaceID, lLikeChargeSetID
243 244 245 246 247 248 249 250 251 252

      INTEGER           :: hdfError, dimsInt(7)

      INTEGER(HSIZE_T)  :: dims(7)

      neigd = MAXVAL(results%neig(:,:))

      CALL h5gcreate_f(fileID, '/eigenvalues', eigenvaluesGroupID, hdfError)

      CALL io_write_attint0(eigenvaluesGroupID,'neigd',neigd)
253
      CALL io_write_attint0(eigenvaluesGroupID,'maxL',3)
254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270

      dims(:2)=(/kpts%nkpt,input%jspins/)
      dimsInt=dims
      CALL h5screate_simple_f(2,dims(:2),numFoundEigsSpaceID,hdfError)
      CALL h5dcreate_f(eigenvaluesGroupID, "numFoundEigenvals", H5T_NATIVE_INTEGER, numFoundEigsSpaceID, numFoundEigsSetID, hdfError)
      CALL h5sclose_f(numFoundEigsSpaceID,hdfError)
      CALL io_write_integer2(numFoundEigsSetID,(/1,1/),dimsInt(:2),results%neig)
      CALL h5dclose_f(numFoundEigsSetID, hdfError)

      dims(:3)=(/neigd,kpts%nkpt,input%jspins/)
      dimsInt = dims
      CALL h5screate_simple_f(3,dims(:3),eigenvaluesSpaceID,hdfError)
      CALL h5dcreate_f(eigenvaluesGroupID, "eigenvalues", H5T_NATIVE_DOUBLE, eigenvaluesSpaceID, eigenvaluesSetID, hdfError)
      CALL h5sclose_f(eigenvaluesSpaceID,hdfError)
      CALL io_write_real3(eigenvaluesSetID,(/1,1,1/),dimsInt(:3),results%eig(:neigd,:,:))
      CALL h5dclose_f(eigenvaluesSetID, hdfError)

271 272 273 274 275 276 277 278
      dims(:5)=(/4,atoms%ntype,neigd,kpts%nkpt,input%jspins/)
      dimsInt = dims
      CALL h5screate_simple_f(5,dims(:5),lLikeChargeSpaceID,hdfError)
      CALL h5dcreate_f(eigenvaluesGroupID, "lLikeCharge", H5T_NATIVE_DOUBLE, lLikeChargeSpaceID, lLikeChargeSetID, hdfError)
      CALL h5sclose_f(lLikeChargeSpaceID,hdfError)
      CALL io_write_real5(lLikeChargeSetID,(/1,1,1,1,1/),dimsInt(:5),dos%qal(0:3,:,:neigd,:,:))
      CALL h5dclose_f(lLikeChargeSetID, hdfError)

279 280
      CALL h5gclose_f(eigenvaluesGroupID, hdfError)

281 282
   END SUBROUTINE

283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328
   SUBROUTINE io_write_string1(datasetID,dims,stringLength,dataArray)

      USE hdf5
      USE m_hdf_tools4

      IMPLICIT NONE

      INTEGER(HID_T),              INTENT(IN) :: datasetID
      INTEGER,                     INTENT(IN) :: dims(1)
      INTEGER,                     INTENT(IN) :: stringLength
      CHARACTER(LEN=stringLength), INTENT(IN) :: dataArray(:)

      INTEGER          :: hdfError
      INTEGER(HID_T)   :: dataspaceID, memSpaceID
      INTEGER(HID_T)   :: stringTypeID
      INTEGER(HID_t)   :: trans
      INTEGER(HSIZE_t) :: memOffset(1), fncount(1)
      INTEGER(HSIZE_t) :: dimsHDF(1)
      INTEGER(SIZE_T)  :: stringLengthHDF

      stringLengthHDF = stringLength
      dimsHDF(:) = dims(:)
      memOffset(:) = 0
      fnCount(:) = dims(:)

      trans = gettransprop()

      CALL h5tcopy_f(H5T_NATIVE_CHARACTER, stringTypeID, hdfError)
      CALL h5tset_size_f(stringTypeID, stringLengthHDF, hdfError)
      CALL h5tset_strpad_f(stringTypeID, H5T_STR_SPACEPAD_F, hdfError)
      CALL h5tset_cset_f(stringTypeID, H5T_CSET_ASCII_F, hdfError)

      CALL h5dget_space_f(datasetID,dataspaceID,hdfError)
      CALL h5sselect_hyperslab_f(dataspaceID,H5S_SELECT_SET_F,memOffset,fncount,hdfError)
      CALL h5screate_simple_f(1,dimsHDF,memSpaceID,hdfError)
      CALL h5dwrite_f(datasetID,stringTypeID,dataArray,dimsHDF,hdfError,memSpaceID,dataspaceID,trans)
      CALL h5sclose_f(memSpaceID,hdfError)
      CALL h5sclose_f(dataspaceID,hdfError)
      CALL cleartransprop(trans)

      CALL h5tclose_f(stringTypeID,hdfError)

      CALL io_check("io_write_string1 !",hdfError)

   END SUBROUTINE io_write_string1

329 330 331
#endif

END MODULE m_banddos_io