bto_gto_integrals_mod.f90 File Reference

Modules
module	bto_gto_integrals_gbl

Functions/Subroutines
subroutine, public	bto_gto_integrals_gbl::BG_initialize (inp_max_l_legendre_1el, inp_bspline_grid, inp_first_bspline_index, inp_max_bspline_l, inp_max_prop_l, dipole_damp_factor, inp_max_l_cgto, inp_nuclei, delta_r1, nai_column, inp_mixed_ints_method)
	Precalculates norms of the radial B-splines. More...
subroutine, public	bto_gto_integrals_gbl::BG_final
subroutine, public	bto_gto_integrals_gbl::BG_shell_integrals (cgto_shell, bto_shell, cgto_starting_index, bto_starting_index, cgto_shell_index, olap_column, kei_column, prop_column, nai_column, one_elham_column, int_index, integrals)
subroutine	bto_gto_integrals_gbl::lebedev_BG_nai_integrals (CGTO_pw, bto_shell, integrals, nai_column, int_index, cgto_starting_index, bto_starting_index)
	requires that integrals() have been zeroed out before. More...
subroutine	bto_gto_integrals_gbl::BG_semi_analytic_nai_integrals (CGTO_pw, bto_shell, integrals, nai_column, int_index, cgto_starting_index, bto_starting_index)
subroutine	bto_gto_integrals_gbl::BG_nai_integrals (CGTO_pw, bto_shell, max_l_legendre_1el, integrals, nai_column, int_index, cgto_starting_index, bto_starting_index)
subroutine, public	bto_gto_integrals_gbl::mpi_omp_BG_mixed_2el_initialize (inp_max_l_legendre_2el, inp_bspline_grid, inp_first_bspline_index, inp_max_bspline_l, delta_r1, cgto_shells, inp_keep_ab_cd_order, mixed_ints_method, scratch_directory, indexing_method_inp, two_p_continuum, do_GG_pair_pw_on_the_fly)
subroutine, public	bto_gto_integrals_gbl::mpi_bcast_BTO_CGTO_Y_lm (i)
subroutine, public	bto_gto_integrals_gbl::free_BTO_CGTO_Y_lm (i)
subroutine, public	bto_gto_integrals_gbl::BBGG_shell_integrals (bto_shell_A, bto_shell_B, cgto_shell_C, cgto_shell_D, A, B, C, D, starting_index_A, starting_index_B, starting_index_C, starting_index_D, two_el_column, int_index, integrals)
subroutine, public	bto_gto_integrals_gbl::lebedev_BGGG_shell_integrals (bto_shell_A, cgto_shell_B, cgto_shell_C, cgto_shell_D, A, B, C, D, starting_index_A, starting_index_B, starting_index_C, starting_index_D, two_el_column, int_index, integrals)
subroutine, public	bto_gto_integrals_gbl::BGGG_shell_integrals (bto_shell_A, cgto_shell_B, cgto_shell_C, cgto_shell_D, A, B, C, D, starting_index_A, starting_index_B, starting_index_C, starting_index_D, two_el_column, int_index, integrals)
	BG pair is r2, GG pair is r1. More...
subroutine, public	bto_gto_integrals_gbl::BGBG_shell_integrals (bto_shell_A, cgto_shell_B, bto_shell_C, cgto_shell_D, A, B, C, D, starting_index_A, starting_index_B, starting_index_C, starting_index_D, two_el_column, int_index, integrals)
	CD pair is r2, AB pair is r1. More...

Variables
type(legendre_grid_r1_r2_obj), public	bto_gto_integrals_gbl::grid_r1_r2
type(cgto_shell_pair_pw_expansion_obj), dimension(:), allocatable, public	bto_gto_integrals_gbl::gg_pair_pw
integer, public, protected	bto_gto_integrals_gbl::max_l_bggg = -1
	Maximum L that was needed to convere integrals in the BG, BGGG and BGBG class. More...
integer, public, protected	bto_gto_integrals_gbl::max_l_bgbg = -1
integer, public, protected	bto_gto_integrals_gbl::max_l_bg = -1