mod_shell_tools Module


Uses

  • module~~mod_shell_tools~~UsesGraph module~mod_shell_tools mod_shell_tools module~basis_tools basis_tools module~mod_shell_tools->module~basis_tools module~precision precision module~mod_shell_tools->module~precision module~basis_tools->module~precision iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~precision->iso_fortran_env iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~constants->module~precision module~parallel->module~precision module~parallel->iso_fortran_env module~parallel->iso_c_binding mpi mpi module~parallel->mpi

Used by

  • module~~mod_shell_tools~~UsedByGraph module~mod_shell_tools mod_shell_tools module~grd1 grd1 module~grd1->module~mod_shell_tools module~mod_1e_primitives mod_1e_primitives module~grd1->module~mod_1e_primitives module~int1 int1 module~int1->module~mod_shell_tools module~int1->module~mod_1e_primitives module~mod_1e_primitives->module~mod_shell_tools proc~electric_moments electric_moments proc~electric_moments->module~int1 proc~get_structures_ao_overlap get_structures_ao_overlap proc~get_structures_ao_overlap->module~int1 proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~int1 proc~get_transition_dipole get_transition_dipole proc~get_transition_dipole->module~int1 proc~hf_gradient hf_gradient proc~hf_gradient->module~grd1 proc~huckel_guess huckel_guess proc~huckel_guess->module~int1 proc~int1e int1e proc~int1e->module~int1 proc~oqp_resp_charges oqp_resp_charges proc~oqp_resp_charges->module~int1 proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_1e_grad->module~grd1 proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~grd1

Derived Types

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

type, public ::  primpair_t

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: r(3)
real(kind=dp), public :: aa
real(kind=dp), public :: aa1
real(kind=dp), public :: ai
real(kind=dp), public :: aj
real(kind=dp), public :: expfac

type, public ::  shpair_t

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
procedure, public :: alloc2 => shell_pair_alloc2
procedure, public :: shell_pair
procedure, public :: shell_pair2