shell_t Derived Type

type, public :: shell_t


Components

Type Visibility Attributes Name Initial
integer, public :: shid
integer, public :: atid
integer, public :: ig1
integer, public :: ig2
integer, public :: ang
integer, public :: locao
integer, public :: nao
real(kind=dp), public :: r(3)

Type-Bound Procedures

procedure, public :: fetch_by_id => bas_set_indices

  • private subroutine bas_set_indices(shinfo, basis, shid)

    @brief Copy shell info from basis set to shell_t variable @param[in] shid index of shell in a basis set @param[out] shinfo shell data @author Vladimir Mironov @date Sep, 2018 Initial release

    Arguments

    Type IntentOptional Attributes Name
    class(shell_t), intent(inout) :: shinfo
    type(basis_set), intent(in) :: basis
    integer, intent(in) :: shid