int2_pairs Module


Uses

  • module~~int2_pairs~~UsesGraph module~int2_pairs int2_pairs module~precision precision module~int2_pairs->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Used by

  • module~~int2_pairs~~UsedByGraph module~int2_pairs int2_pairs module~int2_compute int2_compute module~int2_compute->module~int2_pairs module~int2e_libint int2e_libint module~int2_compute->module~int2e_libint module~int2e_libint->module~int2_pairs module~int2e_rotaxis int2e_rotaxis module~int2e_rotaxis->module~int2_pairs proc~grd2_rys_compute grd2_rys_compute proc~grd2_rys_compute->module~int2_pairs proc~int2_rys_compute int2_rys_compute proc~int2_rys_compute->module~int2_pairs module~grd2 grd2 module~grd2->module~int2_compute module~tdhf_lib tdhf_lib module~tdhf_lib->module~int2_compute module~tdhf_mrsf_lib tdhf_mrsf_lib module~tdhf_mrsf_lib->module~int2_compute module~tdhf_z_vector_mod tdhf_z_vector_mod module~tdhf_z_vector_mod->module~int2_compute module~tdhf_z_vector_mod->module~tdhf_lib proc~fock_jk fock_jk proc~fock_jk->module~int2_compute proc~ints_exchange ints_exchange proc~ints_exchange->module~int2e_libint proc~ints_exchange->module~int2e_rotaxis proc~scf_driver scf_driver proc~scf_driver->module~int2_compute proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~int2_compute proc~tdhf_energy->module~tdhf_lib proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy->module~int2_compute proc~tdhf_mrsf_energy->module~tdhf_lib proc~tdhf_mrsf_energy->module~tdhf_mrsf_lib proc~tdhf_sf_energy tdhf_sf_energy proc~tdhf_sf_energy->module~int2_compute proc~tdhf_sf_energy->module~tdhf_lib module~hf_gradient_mod hf_gradient_mod module~hf_gradient_mod->module~grd2 module~tdhf_gradient_mod tdhf_gradient_mod module~tdhf_gradient_mod->module~grd2 proc~get_states_overlap get_states_overlap proc~get_states_overlap->module~tdhf_mrsf_lib proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->module~tdhf_lib proc~get_transition_density get_transition_density proc~get_transition_density->module~tdhf_lib proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~tdhf_lib proc~sfdmat sfdmat proc~sfdmat->module~tdhf_lib proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~tdhf_lib

Derived Types

type, public ::  int2_pair_storage

Components

Type Visibility Attributes Name Initial
real(kind=dp), public, allocatable :: alpha_a(:)
real(kind=dp), public, allocatable :: alpha_b(:)
real(kind=dp), public, allocatable :: g(:)
real(kind=dp), public, allocatable :: ginv(:)
real(kind=dp), public, allocatable :: k(:)
real(kind=dp), public, allocatable :: p(:,:)
real(kind=dp), public, allocatable :: pa(:,:)
real(kind=dp), public, allocatable :: pb(:,:)
real(kind=dp), public, allocatable :: rab(:)
real(kind=dp), public, allocatable :: uab(:)
integer, public, allocatable :: ppid(:,:)

Type-Bound Procedures

procedure, public :: alloc => int2_prepare_pair_storage
procedure, public :: compute => int2_prepare_shellpairs
procedure, public :: clean => int2_clean_pair_storage

type, public ::  int2_cutoffs_t

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: integral_cutoff
real(kind=dp), public :: pair_cutoff
real(kind=dp), public :: quartet_cutoff
real(kind=dp), public :: exponent_cutoff
real(kind=dp), public :: pair_cutoff_squared
real(kind=dp), public :: quartet_cutoff_squared

Type-Bound Procedures

procedure, public :: get => get_int2_accuracy
procedure, public :: set => set_int2_accuracy