shpair_t Derived Type

type, public :: shpair_t


Inherits

type~~shpair_t~~InheritsGraph type~shpair_t shpair_t type~primpair_t primpair_t type~shpair_t->type~primpair_t p

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: ri(3)
real(kind=dp), public :: pad1
real(kind=dp), public :: rj(3)
real(kind=dp), public :: pad2
integer, public :: iang
integer, public :: jang
integer, public :: inao
integer, public :: jnao
integer, public :: isder
integer, public :: numpairs
integer, public :: nroots
logical, public :: iandj
type(primpair_t), public, ALLOCATABLE :: p(:)

Type-Bound Procedures

procedure, public :: alloc => shell_pair_alloc

  • private subroutine shell_pair_alloc(sp, basis)

    @brief Allocate shell pair array of primitives @param[out] sp shell pair data @param[in] basis basis set @author Vladimir Mironov @date Oct, 2018 Initial release

    Arguments

    Type IntentOptional Attributes Name
    class(shpair_t), intent(inout) :: sp
    type(basis_set), intent(in) :: basis

procedure, public :: alloc2 => shell_pair_alloc2

  • private subroutine shell_pair_alloc2(sp, basis1, basis2)

    @brief Allocate shell pair array of primitives @param[out] sp shell pair data @param[in] basis1 first basis set @param[in] basis2 second basis set @author Igor S. Gerasimov @date Oct, 2022 Initial release

    Arguments

    Type IntentOptional Attributes Name
    class(shpair_t), intent(inout) :: sp
    type(basis_set), intent(in) :: basis1
    type(basis_set), intent(in) :: basis2

procedure, public :: shell_pair

  • private subroutine shell_pair(pair, basis, shi, shj, tol, dup)

    @brief Generate data for pairwise electronic distributions @param[in] shi index of the first shell in a basis set @param[in] shj index of the second shell in a basis set @param[in] tol cut-off for integrals @param[out] pair shell pair data @param[in] dup [optional] if .true. - multiply prefactors by 2 when shi==shj @author Vladimir Mironov @date Oct, 2018 Initial release

    Arguments

    Type IntentOptional Attributes Name
    class(shpair_t), intent(inout) :: pair
    type(basis_set), intent(in) :: basis
    type(shell_t), intent(in) :: shi
    type(shell_t), intent(in) :: shj
    real(kind=dp), intent(in) :: tol
    logical, intent(in), optional :: dup

procedure, public :: shell_pair2

  • private subroutine shell_pair2(pair, basis1, basis2, shi, shj, tol)

    @brief Generate data for pairwise electronic distributions for basis sets overlapping @param[out] pair shell pair data @param[in] shi index of the first shell in a first basis set @param[in] shj index of the second shell in a second basis set @param[in] tol cut-off for integrals @author Igor S. Gerasimov @date Oct, 2022 Initial release

    Arguments

    Type IntentOptional Attributes Name
    class(shpair_t), intent(inout) :: pair
    type(basis_set), intent(in) :: basis1
    type(basis_set), intent(in) :: basis2
    type(shell_t), intent(in) :: shi
    type(shell_t), intent(in) :: shj
    real(kind=dp), intent(in) :: tol