Commit bfa0f581 authored by Gregor Michalicek's avatar Gregor Michalicek

Add some more data to the banddos.hdf file

parent 56e16db3
...@@ -52,6 +52,7 @@ MODULE m_banddos_io ...@@ -52,6 +52,7 @@ MODULE m_banddos_io
INTEGER(HID_T) :: atomPosSpaceID, atomPosSetID INTEGER(HID_T) :: atomPosSpaceID, atomPosSetID
INTEGER(HID_T) :: atomicNumbersSpaceID, atomicNumbersSetID INTEGER(HID_T) :: atomicNumbersSpaceID, atomicNumbersSetID
INTEGER(HID_T) :: equivAtomsClassSpaceID, equivAtomsClassSetID
INTEGER(HID_T) :: kptCoordSpaceID, kptCoordSetID INTEGER(HID_T) :: kptCoordSpaceID, kptCoordSetID
INTEGER(HID_T) :: kptWeightSpaceID, kptWeightSetID INTEGER(HID_T) :: kptWeightSpaceID, kptWeightSetID
...@@ -64,6 +65,7 @@ MODULE m_banddos_io ...@@ -64,6 +65,7 @@ MODULE m_banddos_io
LOGICAL :: l_error LOGICAL :: l_error
INTEGER :: atomicNumbers(atoms%nat) INTEGER :: atomicNumbers(atoms%nat)
INTEGER :: equivAtomsGroup(atoms%nat)
INTEGER(HSIZE_T) :: dims(7) INTEGER(HSIZE_T) :: dims(7)
...@@ -117,11 +119,13 @@ MODULE m_banddos_io ...@@ -117,11 +119,13 @@ MODULE m_banddos_io
DO j = 1, atoms%neq(iType) DO j = 1, atoms%neq(iType)
iAtom = iAtom + 1 iAtom = iAtom + 1
atomicNumbers(iAtom) = atoms%nz(iType) atomicNumbers(iAtom) = atoms%nz(iType)
equivAtomsGroup(iAtom) = iType
END DO END DO
END DO END DO
CALL h5gcreate_f(fileID, '/atoms', atomsGroupID, hdfError) CALL h5gcreate_f(fileID, '/atoms', atomsGroupID, hdfError)
CALL io_write_attint0(atomsGroupID,'nAtoms',atoms%nat) CALL io_write_attint0(atomsGroupID,'nAtoms',atoms%nat)
CALL io_write_attint0(atomsGroupID,'nTypes',atoms%ntype)
dims(:2)=(/3,atoms%nat/) dims(:2)=(/3,atoms%nat/)
dimsInt=dims dimsInt=dims
...@@ -139,6 +143,14 @@ MODULE m_banddos_io ...@@ -139,6 +143,14 @@ MODULE m_banddos_io
CALL io_write_integer1(atomicNumbersSetID,(/1/),dimsInt(:1),atomicNumbers) CALL io_write_integer1(atomicNumbersSetID,(/1/),dimsInt(:1),atomicNumbers)
CALL h5dclose_f(atomicNumbersSetID, hdfError) CALL h5dclose_f(atomicNumbersSetID, hdfError)
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)
CALL h5gclose_f(atomsGroupID, hdfError) CALL h5gclose_f(atomsGroupID, hdfError)
CALL h5gcreate_f(fileID, '/kpts', kptsGroupID, hdfError) CALL h5gcreate_f(fileID, '/kpts', kptsGroupID, hdfError)
......
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