Functions/Subroutines | |
| subroutine, public | 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 | BG_final |
| subroutine, public | 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 | 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 | BG_semi_analytic_nai_integrals (CGTO_pw, bto_shell, integrals, nai_column, int_index, cgto_starting_index, bto_starting_index) |
| subroutine | BG_nai_integrals (CGTO_pw, bto_shell, max_l_legendre_1el, integrals, nai_column, int_index, cgto_starting_index, bto_starting_index) |
| subroutine, public | 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 | mpi_bcast_BTO_CGTO_Y_lm (i) |
| subroutine, public | free_BTO_CGTO_Y_lm (i) |
| subroutine, public | 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 | 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 | 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 | 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 | grid_r1_r2 |
| type(cgto_shell_pair_pw_expansion_obj), dimension(:), allocatable, public | gg_pair_pw |
| integer, public, protected | max_l_bggg = -1 |
| Maximum L that was needed to convere integrals in the BG, BGGG and BGBG class. More... | |
| integer, public, protected | max_l_bgbg = -1 |
| integer, public, protected | max_l_bg = -1 |
Function/Subroutine Documentation
◆ BBGG_shell_integrals()
| subroutine, public bto_gto_integrals_gbl::BBGG_shell_integrals | ( | type(bto_shell_data_obj), intent(in) | bto_shell_A, |
| type(bto_shell_data_obj), intent(in) | bto_shell_B, | ||
| type(cgto_shell_data_obj), intent(in) | cgto_shell_C, | ||
| type(cgto_shell_data_obj), intent(in) | cgto_shell_D, | ||
| integer, intent(in) | A, | ||
| integer, intent(in) | B, | ||
| integer, intent(in) | C, | ||
| integer, intent(in) | D, | ||
| integer, intent(in) | starting_index_A, | ||
| integer, intent(in) | starting_index_B, | ||
| integer, intent(in) | starting_index_C, | ||
| integer, intent(in) | starting_index_D, | ||
| integer, intent(in) | two_el_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
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◆ BG_final()
| subroutine, public bto_gto_integrals_gbl::BG_final |
◆ BG_initialize()
| subroutine, public bto_gto_integrals_gbl::BG_initialize | ( | integer, intent(in) | inp_max_l_legendre_1el, |
| type(bspline_grid_obj), intent(inout) | inp_bspline_grid, | ||
| integer, intent(in) | inp_first_bspline_index, | ||
| integer, intent(in) | inp_max_bspline_l, | ||
| integer, intent(in) | inp_max_prop_l, | ||
| real(kind=cfp), intent(in) | dipole_damp_factor, | ||
| integer, intent(in) | inp_max_l_cgto, | ||
| type(nucleus_type), dimension(:), intent(in) | inp_nuclei, | ||
| real(kind=cfp), intent(in) | delta_r1, | ||
| integer, intent(in) | nai_column, | ||
| integer, intent(in) | inp_mixed_ints_method | ||
| ) |
Precalculates norms of the radial B-splines.
◆ BG_nai_integrals()
| subroutine bto_gto_integrals_gbl::BG_nai_integrals | ( | type(cgto_shell_pw_expansion_obj), intent(in) | CGTO_pw, |
| type(bto_shell_data_obj), intent(in) | bto_shell, | ||
| integer, intent(in) | max_l_legendre_1el, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals, | ||
| integer, intent(in) | nai_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| integer | cgto_starting_index, | ||
| integer | bto_starting_index | ||
| ) |
◆ BG_semi_analytic_nai_integrals()
| subroutine bto_gto_integrals_gbl::BG_semi_analytic_nai_integrals | ( | type(cgto_shell_pw_expansion_obj), intent(in) | CGTO_pw, |
| type(bto_shell_data_obj), intent(in) | bto_shell, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals, | ||
| integer, intent(in) | nai_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| integer | cgto_starting_index, | ||
| integer | bto_starting_index | ||
| ) |
◆ BG_shell_integrals()
| subroutine, public bto_gto_integrals_gbl::BG_shell_integrals | ( | type(cgto_shell_data_obj), intent(inout) | cgto_shell, |
| type(bto_shell_data_obj), intent(inout) | bto_shell, | ||
| integer, intent(in) | cgto_starting_index, | ||
| integer, intent(in) | bto_starting_index, | ||
| integer, intent(in) | cgto_shell_index, | ||
| integer, intent(in) | olap_column, | ||
| integer, intent(in) | kei_column, | ||
| integer, intent(in) | prop_column, | ||
| integer, intent(in) | nai_column, | ||
| integer, intent(in) | one_elham_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
◆ BGBG_shell_integrals()
| subroutine, public bto_gto_integrals_gbl::BGBG_shell_integrals | ( | type(bto_shell_data_obj), intent(in) | bto_shell_A, |
| type(cgto_shell_data_obj), intent(in) | cgto_shell_B, | ||
| type(bto_shell_data_obj), intent(in) | bto_shell_C, | ||
| type(cgto_shell_data_obj), intent(in) | cgto_shell_D, | ||
| integer, intent(in) | A, | ||
| integer, intent(in) | B, | ||
| integer, intent(in) | C, | ||
| integer, intent(in) | D, | ||
| integer, intent(in) | starting_index_A, | ||
| integer, intent(in) | starting_index_B, | ||
| integer, intent(in) | starting_index_C, | ||
| integer, intent(in) | starting_index_D, | ||
| integer, intent(in) | two_el_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
CD pair is r2, AB pair is r1.
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◆ BGGG_shell_integrals()
| subroutine, public bto_gto_integrals_gbl::BGGG_shell_integrals | ( | type(bto_shell_data_obj), intent(in) | bto_shell_A, |
| type(cgto_shell_data_obj), intent(in), target | cgto_shell_B, | ||
| type(cgto_shell_data_obj), intent(in), target | cgto_shell_C, | ||
| type(cgto_shell_data_obj), intent(in), target | cgto_shell_D, | ||
| integer, intent(in) | A, | ||
| integer, intent(in) | B, | ||
| integer, intent(in) | C, | ||
| integer, intent(in) | D, | ||
| integer, intent(in) | starting_index_A, | ||
| integer, intent(in) | starting_index_B, | ||
| integer, intent(in) | starting_index_C, | ||
| integer, intent(in) | starting_index_D, | ||
| integer, intent(in) | two_el_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
BG pair is r2, GG pair is r1.
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◆ free_BTO_CGTO_Y_lm()
| subroutine, public bto_gto_integrals_gbl::free_BTO_CGTO_Y_lm | ( | integer, intent(in) | i | ) |
◆ lebedev_BG_nai_integrals()
| subroutine bto_gto_integrals_gbl::lebedev_BG_nai_integrals | ( | type(cgto_shell_pw_expansion_obj), intent(in) | CGTO_pw, |
| type(bto_shell_data_obj), intent(in) | bto_shell, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals, | ||
| integer, intent(in) | nai_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| integer | cgto_starting_index, | ||
| integer | bto_starting_index | ||
| ) |
requires that integrals() have been zeroed out before.
◆ lebedev_BGGG_shell_integrals()
| subroutine, public bto_gto_integrals_gbl::lebedev_BGGG_shell_integrals | ( | type(bto_shell_data_obj), intent(in) | bto_shell_A, |
| type(cgto_shell_data_obj), intent(in), target | cgto_shell_B, | ||
| type(cgto_shell_data_obj), intent(in), target | cgto_shell_C, | ||
| type(cgto_shell_data_obj), intent(in), target | cgto_shell_D, | ||
| integer, intent(in) | A, | ||
| integer, intent(in) | B, | ||
| integer, intent(in) | C, | ||
| integer, intent(in) | D, | ||
| integer, intent(in) | starting_index_A, | ||
| integer, intent(in) | starting_index_B, | ||
| integer, intent(in) | starting_index_C, | ||
| integer, intent(in) | starting_index_D, | ||
| integer, intent(in) | two_el_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| real(kind=cfp), dimension(:,:), allocatable | integrals | ||
| ) |
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◆ mpi_bcast_BTO_CGTO_Y_lm()
| subroutine, public bto_gto_integrals_gbl::mpi_bcast_BTO_CGTO_Y_lm | ( | integer, intent(in) | i | ) |
◆ mpi_omp_BG_mixed_2el_initialize()
| subroutine, public bto_gto_integrals_gbl::mpi_omp_BG_mixed_2el_initialize | ( | integer, intent(in) | inp_max_l_legendre_2el, |
| type(bspline_grid_obj), intent(inout) | inp_bspline_grid, | ||
| integer, intent(in) | inp_first_bspline_index, | ||
| integer, intent(in) | inp_max_bspline_l, | ||
| real(kind=cfp), intent(in) | delta_r1, | ||
| type(cgto_shell_data_obj), dimension(:), intent(in) | cgto_shells, | ||
| logical, intent(in) | inp_keep_ab_cd_order, | ||
| integer, intent(in) | mixed_ints_method, | ||
| character(len=line_len), intent(in) | scratch_directory, | ||
| integer, intent(in) | indexing_method_inp, | ||
| logical, intent(in) | two_p_continuum, | ||
| logical, intent(in) | do_GG_pair_pw_on_the_fly | ||
| ) |
Variable Documentation
◆ gg_pair_pw
| type(cgto_shell_pair_pw_expansion_obj), dimension(:), allocatable, public bto_gto_integrals_gbl::gg_pair_pw |
◆ grid_r1_r2
| type(legendre_grid_r1_r2_obj), public bto_gto_integrals_gbl::grid_r1_r2 |
◆ max_l_bg
| integer, public, protected bto_gto_integrals_gbl::max_l_bg = -1 |
◆ max_l_bgbg
| integer, public, protected bto_gto_integrals_gbl::max_l_bgbg = -1 |
◆ max_l_bggg
| 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.
