Commit 228baf99 authored by S.Rost's avatar S.Rost

small changes to gw=1 output

parent 5ce09fdb
......@@ -51,7 +51,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
LOGICAL :: l_exist
CHARACTER(LEN=30) :: filename
CHARACTER(LEN=30) :: kpt_name
CHARACTER(LEN=50) :: kpt_name
CHARACTER(LEN=30) :: jsp_name
CHARACTER(LEN=30) :: itype_name
! CHARACTER(LEN=30) :: l_name
......@@ -264,6 +264,14 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
CALL io_write_integer1(atomicNumbersSetID,(/1/),dimsInt(:1),atomicNumbers)
CALL h5dclose_f(atomicNumbersSetID, hdfError)
dims(:1)=(/atoms%ntype/)
dimsInt=dims
CALL h5screate_simple_f(1,dims(:1),atomicNumbersSpaceID,hdfError)
CALL h5dcreate_f(atomsGroupID, "ztype", H5T_NATIVE_INTEGER, atomicNumbersSpaceID, atomicNumbersSetID, hdfError)
CALL h5sclose_f(atomicNumbersSpaceID,hdfError)
CALL io_write_integer1(atomicNumbersSetID,(/1/),dimsInt(:1),atoms%zatom)
CALL h5dclose_f(atomicNumbersSetID, hdfError)
dims(:1)=(/atoms%nat/)
dimsInt=dims
CALL h5screate_simple_f(1,dims(:1),equivAtomsClassSpaceID,hdfError)
......@@ -304,8 +312,8 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
! DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
DO nk = 1,kpts%nkpt
CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref)
write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
!write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
!write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
!--------------------enter output gvec etc here--------------------
!lapw%gvec(3,nv,input%jspins)
......@@ -332,13 +340,13 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
dims(:3)=(/atoms%jmtd,2,atoms%lmaxd+1/)
dimsInt = dims
CALL h5screate_simple_f(3,dims(:3),itypeSpaceID,hdfError)
CALL h5dcreate_f(itypeGroupID, "radfun_u", H5T_NATIVE_DOUBLE, itypeSpaceID, itypeSetID, hdfError)
CALL h5dcreate_f(itypeGroupID, "f", H5T_NATIVE_DOUBLE, itypeSpaceID, itypeSetID, hdfError)
CALL h5sclose_f(itypeSpaceID,hdfError)
CALL io_write_real3(itypeSetID,(/1,1,1/),dimsInt(:3),f(:,:,0:,jsp))
CALL h5dclose_f(itypeSetID, hdfError)
CALL h5screate_simple_f(3,dims(:3),itypeSpaceID,hdfError)
CALL h5dcreate_f(itypeGroupID, "radfun_udot", H5T_NATIVE_DOUBLE, itypeSpaceID, itypeSetID, hdfError)
CALL h5dcreate_f(itypeGroupID, "g", H5T_NATIVE_DOUBLE, itypeSpaceID, itypeSetID, hdfError)
CALL h5sclose_f(itypeSpaceID,hdfError)
CALL io_write_real3(itypeSetID,(/1,1,1/),dimsInt(:3),g(:,:,0:,jsp))
CALL h5dclose_f(itypeSetID, hdfError)
......@@ -346,7 +354,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,mpi,DIMENSION,r
dims(:3)=(/atoms%jmtd,2,atoms%nlod/)
dimsInt = dims
CALL h5screate_simple_f(3,dims(:3),itypeSpaceID,hdfError)
CALL h5dcreate_f(itypeGroupID, "radfun_ulo", H5T_NATIVE_DOUBLE, itypeSpaceID, itypeSetID, hdfError)
CALL h5dcreate_f(itypeGroupID, "flo", H5T_NATIVE_DOUBLE, itypeSpaceID, itypeSetID, hdfError)
CALL h5sclose_f(itypeSpaceID,hdfError)
CALL io_write_real3(itypeSetID,(/1,1,1/),dimsInt(:3),flo(:,:,:))
CALL h5dclose_f(itypeSetID, hdfError)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment