Commit 67cd8f0b authored by Gregor Michalicek's avatar Gregor Michalicek

Add jsym, ksym to banddos.hdf file

Note: ksym seems to be not in use at all. Also not in older fleur versions.
parent e3fcfed3
......@@ -240,6 +240,8 @@ MODULE m_banddos_io
INTEGER(HID_T) :: eigenvaluesSpaceID, eigenvaluesSetID
INTEGER(HID_T) :: numFoundEigsSpaceID, numFoundEigsSetID
INTEGER(HID_T) :: lLikeChargeSpaceID, lLikeChargeSetID
INTEGER(HID_T) :: jsymSpaceID, jsymSetID
INTEGER(HID_T) :: ksymSpaceID, ksymSetID
INTEGER :: hdfError, dimsInt(7)
......@@ -276,6 +278,22 @@ MODULE m_banddos_io
CALL io_write_real5(lLikeChargeSetID,(/1,1,1,1,1/),dimsInt(:5),dos%qal(0:3,:,:neigd,:,:))
CALL h5dclose_f(lLikeChargeSetID, hdfError)
dims(:3)=(/neigd,kpts%nkpt,input%jspins/)
dimsInt = dims
CALL h5screate_simple_f(3,dims(:3),jsymSpaceID,hdfError)
CALL h5dcreate_f(eigenvaluesGroupID, "jsym", H5T_NATIVE_INTEGER, jsymSpaceID, jsymSetID, hdfError)
CALL h5sclose_f(jsymSpaceID,hdfError)
CALL io_write_integer3(jsymSetID,(/1,1,1/),dimsInt(:3),dos%jsym(:neigd,:,:))
CALL h5dclose_f(jsymSetID, hdfError)
dims(:3)=(/neigd,kpts%nkpt,input%jspins/)
dimsInt = dims
CALL h5screate_simple_f(3,dims(:3),ksymSpaceID,hdfError)
CALL h5dcreate_f(eigenvaluesGroupID, "ksym", H5T_NATIVE_INTEGER, ksymSpaceID, ksymSetID, hdfError)
CALL h5sclose_f(ksymSpaceID,hdfError)
CALL io_write_integer3(ksymSetID,(/1,1,1/),dimsInt(:3),dos%ksym(:neigd,:,:))
CALL h5dclose_f(ksymSetID, hdfError)
CALL h5gclose_f(eigenvaluesGroupID, hdfError)
END SUBROUTINE
......
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