basis_library Module


Uses

  • module~~basis_library~~UsesGraph module~basis_library basis_library iso_fortran_env iso_fortran_env module~basis_library->iso_fortran_env module~constants constants module~basis_library->module~constants module~elements elements module~basis_library->module~elements module~io_constants io_constants module~basis_library->module~io_constants module~strings strings module~basis_library->module~strings module~precision precision module~constants->module~precision module~elements->iso_fortran_env module~elements->module~strings module~physical_constants physical_constants module~elements->module~physical_constants iso_c_binding iso_c_binding module~strings->iso_c_binding module~physical_constants->iso_fortran_env module~precision->iso_fortran_env

Derived Types

type, public ::  atom_basis_t

Components

Type Visibility Attributes Name Initial
integer, public :: nshells = 0
integer, public :: nbfs = 0
integer, public :: nprims = 0
integer, public, allocatable :: ang(:)
integer, public, allocatable :: ncontract(:)
real(kind=real64), public, allocatable :: ex(:)
real(kind=real64), public, allocatable :: cc(:)

type, public ::  basis_library_t

Components

Type Visibility Attributes Name Initial
type(atom_basis_t), public :: atoms(MAX_ELEMENT_Z)

Type-Bound Procedures

procedure, public :: from_file => read_basis_library
procedure, public :: calc_req_storage
procedure, public :: echo => basis_library_echo