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Add normalize parameter to gauxc_basisset_new_from_shells #199

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Add normalize parameter to gauxc_basisset_new_from_shells #199

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27 changes: 21 additions & 6 deletions src/fortran-api/basisset.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@

!> @brief Module defining basis set functionality for GauXC
module gauxc_basisset
use iso_c_binding, only : c_ptr, c_null_ptr, c_size_t
use iso_c_binding, only : c_ptr, c_null_ptr, c_size_t, c_bool
use gauxc_status, only : gauxc_status_type
use gauxc_types, only : gauxc_header_type, gauxc_type_basisset
use gauxc_shell, only : gauxc_shell_type
Expand Down Expand Up @@ -47,16 +47,21 @@ end function gauxc_basisset_new

interface gauxc_basisset_new_from_shells
!> @brief Create a new BasisSet instance from an array of Shells
function gauxc_basisset_new_from_shells_c(status, shells, nshells) result(basis) &
function gauxc_basisset_new_from_shells_c(&
status, shells, nshells, normalize) result(basis) &

& bind(c, name="gauxc_basisset_new_from_shells")
import :: c_size_t, gauxc_status_type, gauxc_shell_type, gauxc_basisset_type
import :: c_size_t, gauxc_status_type, gauxc_shell_type, &
gauxc_basisset_type, c_bool
implicit none
!> @param status Status of the operation
type(gauxc_status_type), intent(inout) :: status
!> @param shells Pointer to an array of Shell objects
type(gauxc_shell_type), intent(in) :: shells(*)
!> @param nshells Number of shells in the array
integer(c_size_t), value :: nshells
!> @param normalize Whether to normalize the basis functions
logical(c_bool), value :: normalize
!> @return Pointer to the newly created basis set object
type(gauxc_basisset_type) :: basis
end function gauxc_basisset_new_from_shells_c
Expand All @@ -78,15 +83,25 @@ end subroutine gauxc_basisset_delete
contains

!> @brief Create a new BasisSet instance from an array of Shells
function gauxc_basisset_new_from_shells(status, shells) result(basis)
function gauxc_basisset_new_from_shells(status, shells, normalize) &
result(basis)
!> @param status Status of the operation
type(gauxc_status_type), intent(inout) :: status
!> @param shells Pointer to an array of Shell objects
type(gauxc_shell_type), intent(in) :: shells(:)
!> @param normalize Whether to normalize the basis functions
logical, intent(in), optional :: normalize
!> @return Pointer to the newly created basis set object
type(gauxc_basisset_type) :: basis

basis = gauxc_basisset_new_from_shells_c(status, shells, size(shells, kind=c_size_t))
logical :: normalize_resolved

normalize_resolved = .true.
if (present(normalize)) normalize_resolved = normalize

basis = gauxc_basisset_new_from_shells_c( &
status, shells, size(shells, kind=c_size_t), &
logical(normalize, kind=c_bool))
end function gauxc_basisset_new_from_shells

end module gauxc_basisset
end module gauxc_basisset