int2e_libint Module


Uses

  • module~~int2e_libint~~UsesGraph module~int2e_libint int2e_libint iso_c_binding iso_c_binding module~int2e_libint->iso_c_binding module~constants constants module~int2e_libint->module~constants module~int2_pairs int2_pairs module~int2e_libint->module~int2_pairs module~libint_f libint_f module~int2e_libint->module~libint_f module~precision precision module~int2e_libint->module~precision module~constants->module~precision module~int2_pairs->module~precision module~libint_f->iso_c_binding iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Used by

  • module~~int2e_libint~~UsedByGraph module~int2e_libint int2e_libint module~int2_compute int2_compute module~int2_compute->module~int2e_libint proc~ints_exchange ints_exchange proc~ints_exchange->module~int2e_libint 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~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

Subroutines

public subroutine libint_static_init()

Arguments

None

public subroutine libint_static_cleanup()

Arguments

None

public subroutine libint_compute_eri(basis, ppairs, cutoffs, shell_ids, deriv_order, erieval, flips, zero_shq)

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: basis
type(int2_pair_storage), intent(in) :: ppairs
type(int2_cutoffs_t), intent(in) :: cutoffs
integer, intent(in) :: shell_ids(4)
integer, intent(in) :: deriv_order
type(libint_t), intent(out) :: erieval(*)
integer, intent(out) :: flips(4)
logical, intent(out) :: zero_shq

public subroutine libint_print_eri(basis, shell_ids, deriv_order, erieval, flips)

Arguments

Type IntentOptional Attributes Name
type(basis_set) :: basis
integer, intent(in) :: shell_ids(4)
integer, intent(in) :: deriv_order
type(libint_t), intent(in), dimension(*) :: erieval
integer, intent(in) :: flips(4)