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basis_set_output.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Print basis sets in CP2K format
!> \par History
!> \author JGH (12.2017)
! **************************************************************************************************
MODULE basis_set_output
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cp2k_info, ONLY: compile_revision,&
cp2k_version,&
r_datx,&
r_host_name,&
r_user_name
USE cp_files, ONLY: close_file,&
open_file
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type
USE input_section_types, ONLY: section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! Global parameters
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'basis_set_output'
PUBLIC :: print_basis_set_file
! **************************************************************************************************
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...
!> \param base_section ...
! **************************************************************************************************
SUBROUTINE print_basis_set_file(qs_env, base_section)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: base_section
CHARACTER(len=*), PARAMETER :: routineN = 'print_basis_set_file', &
routineP = moduleN//':'//routineN
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=default_string_length) :: bname, filename
INTEGER :: ikind, iunit, nkind, ounit
INTEGER, SAVE :: ncalls = 0
TYPE(cp_logger_type), POINTER :: logger
TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, orb_basis, &
ri_aux_basis, ri_hfx_basis, &
ri_hxc_basis, ri_xas_basis
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_kind_type), POINTER :: qs_kind
IF (ncalls > 0) RETURN
ncalls = ncalls + 1
logger => cp_get_default_logger()
ounit = cp_logger_get_default_io_unit(logger)
CALL section_vals_val_get(base_section, "FILENAME", c_val=filename)
IF (ounit > 0) THEN
WRITE (UNIT=ounit, FMT='(/,(T2,A))') REPEAT("-", 79)
WRITE (UNIT=ounit, FMT='((T2,A,A))') "Print Basis Set File: ", TRIM(filename)
WRITE (UNIT=ounit, FMT='((T2,A))') REPEAT("-", 79)
CALL open_file(filename, unit_number=iunit, file_status="UNKNOWN", file_action="WRITE")
WRITE (UNIT=iunit, FMT="(A8,T11,A)") &
"# TITLE ", "Basis set file created by "//TRIM(cp2k_version)//" (revision "//TRIM(compile_revision)//")", &
"# AUTHOR", TRIM(r_user_name)//"@"//TRIM(r_host_name)//" "//r_datx(1:19)
ENDIF
CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, nkind=nkind)
DO ikind = 1, nkind
qs_kind => qs_kind_set(ikind)
CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
NULLIFY (orb_basis, ri_aux_basis, lri_aux_basis, aux_fit_basis)
CALL get_qs_kind(qs_kind, basis_set=orb_basis, basis_type="ORB")
CALL get_qs_kind(qs_kind, basis_set=ri_aux_basis, basis_type="RI_AUX")
CALL get_qs_kind(qs_kind, basis_set=ri_hxc_basis, basis_type="RI_HXC")
CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HFX")
CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
IF (ounit > 0) THEN
IF (ASSOCIATED(orb_basis)) THEN
bname = "local_orbital"
CALL basis_out(orb_basis, element_symbol, bname, iunit)
END IF
IF (ASSOCIATED(ri_aux_basis)) THEN
bname = "local_ri_aux"
CALL basis_out(ri_aux_basis, element_symbol, bname, iunit)
END IF
IF (ASSOCIATED(ri_hxc_basis)) THEN
bname = "local_ri_hxc"
CALL basis_out(ri_hxc_basis, element_symbol, bname, iunit)
END IF
IF (ASSOCIATED(lri_aux_basis)) THEN
bname = "local_lri_aux"
CALL basis_out(lri_aux_basis, element_symbol, bname, iunit)
END IF
IF (ASSOCIATED(aux_fit_basis)) THEN
bname = "local_aux_fit"
CALL basis_out(aux_fit_basis, element_symbol, bname, iunit)
END IF
IF (ASSOCIATED(ri_xas_basis)) THEN
bname = "local_ri_xas"
CALL basis_out(ri_xas_basis, element_symbol, bname, iunit)
END IF
IF (ASSOCIATED(ri_hfx_basis)) THEN
bname = "local_ri_hfx"
CALL basis_out(ri_hfx_basis, element_symbol, bname, iunit)
ENDIF
ENDIF
END DO
IF (ounit > 0) THEN
CALL close_file(iunit)
ENDIF
END SUBROUTINE print_basis_set_file
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param basis ...
!> \param element_symbol ...
!> \param bname ...
!> \param iunit ...
! **************************************************************************************************
SUBROUTINE basis_out(basis, element_symbol, bname, iunit)
TYPE(gto_basis_set_type), POINTER :: basis
CHARACTER(LEN=*), INTENT(IN) :: element_symbol, bname
INTEGER, INTENT(IN) :: iunit
CHARACTER(len=*), PARAMETER :: routineN = 'basis_out', routineP = moduleN//':'//routineN
INTEGER :: ipgf, iset, ishell, ll, nset
INTEGER, DIMENSION(0:9) :: lset
INTEGER, DIMENSION(:), POINTER :: lmax, lmin, npgf, nshell
INTEGER, DIMENSION(:, :), POINTER :: l, n
REAL(KIND=dp), DIMENSION(:, :), POINTER :: zet
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
WRITE (iunit, "(A1)") "#"
WRITE (iunit, "(A2,T5,A)") element_symbol, ADJUSTL(TRIM(bname))
CALL get_gto_basis_set(basis, nset=nset, npgf=npgf, lmax=lmax, lmin=lmin, &
nshell=nshell, n=n, l=l, &
gcc=gcc, zet=zet)
WRITE (iunit, "(I5)") nset
DO iset = 1, nset
lset = 0
DO ishell = 1, nshell(iset)
ll = l(ishell, iset)
lset(ll) = lset(ll) + 1
END DO
WRITE (iunit, "(I5,2I3,I5,2X,10(I3))") n(1, iset), lmin(iset), lmax(iset), npgf(iset), &
(lset(ll), ll=lmin(iset), lmax(iset))
DO ipgf = 1, npgf(iset)
WRITE (iunit, "(F20.10,50(F15.10))") zet(ipgf, iset), (gcc(ipgf, ishell, iset), ishell=1, nshell(iset))
END DO
END DO
END SUBROUTINE basis_out
! **************************************************************************************************
END MODULE basis_set_output