cgto_integrals.f90 File Reference

Modules
module	cgto_integrals_gbl

Functions/Subroutines
subroutine, public	cgto_integrals_gbl::GG_initialize (cgto_shells, bto_shells, a, dipole_damp_factor, delta_r1, bbb_column, ecp_column, symmetry_data, shell_starting_indices)
	Determine wheter tails will be subtracted when the integrals will be calculated. If so then it calculates the norms of the continuum shells.
subroutine, public	cgto_integrals_gbl::GG_shell_integrals (shell_a, shell_b, a, b, starting_index_a, starting_index_b, use_spherical_cgto_alg, max_property_l, property_center, symmetry_data, olap_column, kei_column, prop_column, nai_column, ecp_column, bbb_column, one_elham_column, int_index, integrals)
subroutine, public	cgto_integrals_gbl::GGGG_initialize (cgto_shells, shell_starting_indices, tol, a, keep_ab_cd_order, two_p_continuum, indexing_method_inp)
subroutine, public	cgto_integrals_gbl::GGGG_shell_integrals (shell_a, shell_b, shell_c, shell_d, a, b, c, d, starting_index_a, starting_index_b, starting_index_c, starting_index_d, use_spherical_cgto_alg, two_el_column, int_index, integrals)
subroutine, public	cgto_integrals_gbl::GGGG_final
	Gets rid of all arrays local to this module related to evaluation of 2-electron integrals. Additionally, the arrays used by cgto_hgp and eri_sph are removed, too: these can be large for high ang. momentum.