Functions/Subroutines | |
| subroutine | eri_sph_coord_final |
| subroutine | olap_kei_sph (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, ind_a, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, ind_b, olap_column, kei_column, integrals, int_index) |
| subroutine | allocate_cf_space (la, lb) |
| subroutine | olap_kei_shell_sph (lena, xa, ya, za, acnorm, anorms, la, aexps, acoefs, lenb, xb, yb, zb, bcnorm, bnorms, lb, bexps, bcoefs, olap_column, kei_column, integrals) |
| subroutine | eri_sph (lena, xa, ya, za, anorms, la, aexps, acoefs, ind_a, lenb, xb, yb, zb, bnorms, lb, bexps, bcoefs, ind_b, lenc, xc, yc, zc, cnorms, lc, cexps, ccoefs, ind_c, lend, xd, yd, zd, dnorms, ld, dexps, dcoefs, ind_d, two_el_column, int_index, keep_ab_cd_order, indexing_method, do_tails_for_this_quartet, ab_is_continuum, tgt_prop, tgt_pair, rmat_radius, sph_ints) |
| subroutine | allocate_space (la, lb, lc, ld, lena, lenb, lenc, lend) |
| subroutine | eri_shell_sph (lena, xa, ya, za, anorms, la, aexps, acoefs, lenb, xb, yb, zb, bnorms, lb, bexps, bcoefs, lenc, xc, yc, zc, cnorms, lc, cexps, ccoefs, lend, xd, yd, zd, dnorms, ld, dexps, dcoefs, two_el_column, eri_ints) |
| subroutine | contract_AB_CD (la, lb, n_ij, sum_AB, lc, ld, n_kl, sum_CD, cpl_ABCD, eri_ints, two_el_column) |
| subroutine | mat_T_mat_mul_special_blocking (A, B, C, m, n, k, stride_a, A_base, B_base, C_base) |
| Form C := A**T*B (+ C) More... | |
| subroutine | mat_T_mat_mul_special (A, B, C, m, n, k, stride_a, A_base, B_base, C_base) |
| Form C := A**T*B (+ C) More... | |
| subroutine | calculate_F_ij (la, lap, lb, lbp, n_ij, data_AB, solid_harmonics_ab, is_cd, rA_eq_rB, F_X) |
| subroutine | sum_over_map_mbp_contract_i_j (la, lb, n_ij, solid_harmonics_ab, data_AB, sum_AB, is_cd, rA_eq_rB, lc_p_ld) |
| subroutine | mat_mat_mul (A, B, C, m, n, k, add_to_C, C_base) |
| Form C := A*B (+ C) More... | |
| subroutine | mat_T_mat_mul (A, B, C, m, n, k, add_to_C, C_base) |
| Form C := A**T*B (+ C) More... | |
| subroutine | calculate_ABCD_coefficients (la_p_lb, lc_p_ld, n_ij, n_kl, l_ijkl_L_coefficients, solid_harmonics_abcd, cpl_ABCD) |
| subroutine | cfp_solh_1d (SH, x, y, z, L) |
| real(kind=cfp) function | cnla (n, l, alp) |
| real(kind=cfp) function | Lag_n_hlf_k (n, l, arg) |
| real(kind=cfp) function | gen_binom (x, m) |
Variables | |
| real(kind=cfp), dimension(:), allocatable | eri_tail_int |
Function/Subroutine Documentation
◆ allocate_cf_space()
| subroutine eri_sph_coord_gbl::allocate_cf_space | ( | integer, intent(in) | la, |
| integer, intent(in) | lb | ||
| ) |
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◆ allocate_space()
| subroutine eri_sph_coord_gbl::allocate_space | ( | integer, intent(in) | la, |
| integer, intent(in) | lb, | ||
| integer, intent(in) | lc, | ||
| integer, intent(in) | ld, | ||
| integer, intent(in) | lena, | ||
| integer, intent(in) | lenb, | ||
| integer, intent(in) | lenc, | ||
| integer, intent(in) | lend | ||
| ) |
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◆ calculate_ABCD_coefficients()
| subroutine eri_sph_coord_gbl::calculate_ABCD_coefficients | ( | integer, intent(in) | la_p_lb, |
| integer, intent(in) | lc_p_ld, | ||
| integer, intent(in) | n_ij, | ||
| integer, intent(in) | n_kl, | ||
| real(kind=cfp), dimension(:), intent(in) | l_ijkl_L_coefficients, | ||
| real(kind=cfp), dimension(:), intent(in) | solid_harmonics_abcd, | ||
| real(kind=cfp), dimension(:), intent(inout), allocatable | cpl_ABCD | ||
| ) |
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◆ calculate_F_ij()
| subroutine eri_sph_coord_gbl::calculate_F_ij | ( | integer, intent(in) | la, |
| integer, intent(in) | lap, | ||
| integer, intent(in) | lb, | ||
| integer, intent(in) | lbp, | ||
| integer, intent(in) | n_ij, | ||
| real(kind=cfp), dimension(1:6,n_ij), intent(in) | data_AB, | ||
| real(kind=cfp), dimension(:), intent(in) | solid_harmonics_ab, | ||
| logical, intent(in) | is_cd, | ||
| logical, intent(in) | rA_eq_rB, | ||
| real(kind=cfp), dimension(:), intent(out) | F_X | ||
| ) |
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◆ cfp_solh_1d()
| subroutine eri_sph_coord_gbl::cfp_solh_1d | ( | real(kind=cfp), dimension(:), intent(out) | SH, |
| real(kind=cfp), intent(in) | x, | ||
| real(kind=cfp), intent(in) | y, | ||
| real(kind=cfp), intent(in) | z, | ||
| integer, intent(in) | L | ||
| ) |
◆ cnla()
| real(kind=cfp) function eri_sph_coord_gbl::cnla | ( | integer, intent(in) | n, |
| integer, intent(in) | l, | ||
| real(kind=cfp), intent(in) | alp | ||
| ) |
◆ contract_AB_CD()
| subroutine eri_sph_coord_gbl::contract_AB_CD | ( | integer, intent(in) | la, |
| integer, intent(in) | lb, | ||
| integer, intent(in) | n_ij, | ||
| real(kind=cfp), dimension(:), intent(in) | sum_AB, | ||
| integer, intent(in) | lc, | ||
| integer, intent(in) | ld, | ||
| integer, intent(in) | n_kl, | ||
| real(kind=cfp), dimension(:), intent(in) | sum_CD, | ||
| real(kind=cfp), dimension(:), intent(in) | cpl_ABCD, | ||
| real(kind=cfp), dimension(:,:), allocatable | eri_ints, | ||
| integer, intent(in) | two_el_column | ||
| ) |
◆ eri_shell_sph()
| subroutine eri_sph_coord_gbl::eri_shell_sph | ( | integer, intent(in) | lena, |
| real(kind=cfp), intent(in) | xa, | ||
| real(kind=cfp), intent(in) | ya, | ||
| real(kind=cfp), intent(in) | za, | ||
| real(kind=cfp), dimension(:), intent(in) | anorms, | ||
| integer, intent(in) | la, | ||
| real(kind=cfp), dimension(:), intent(in) | aexps, | ||
| real(kind=cfp), dimension(:), intent(in) | acoefs, | ||
| integer, intent(in) | lenb, | ||
| real(kind=cfp), intent(in) | xb, | ||
| real(kind=cfp), intent(in) | yb, | ||
| real(kind=cfp), intent(in) | zb, | ||
| real(kind=cfp), dimension(:), intent(in) | bnorms, | ||
| integer, intent(in) | lb, | ||
| real(kind=cfp), dimension(:), intent(in) | bexps, | ||
| real(kind=cfp), dimension(:), intent(in) | bcoefs, | ||
| integer, intent(in) | lenc, | ||
| real(kind=cfp), intent(in) | xc, | ||
| real(kind=cfp), intent(in) | yc, | ||
| real(kind=cfp), intent(in) | zc, | ||
| real(kind=cfp), dimension(:), intent(in) | cnorms, | ||
| integer, intent(in) | lc, | ||
| real(kind=cfp), dimension(:), intent(in) | cexps, | ||
| real(kind=cfp), dimension(:), intent(in) | ccoefs, | ||
| integer, intent(in) | lend, | ||
| real(kind=cfp), intent(in) | xd, | ||
| real(kind=cfp), intent(in) | yd, | ||
| real(kind=cfp), intent(in) | zd, | ||
| real(kind=cfp), dimension(:), intent(in) | dnorms, | ||
| integer, intent(in) | ld, | ||
| real(kind=cfp), dimension(:), intent(in) | dexps, | ||
| real(kind=cfp), dimension(:), intent(in) | dcoefs, | ||
| integer, intent(in) | two_el_column, | ||
| real(kind=cfp), dimension(:,:), allocatable | eri_ints | ||
| ) |
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◆ eri_sph()
| subroutine eri_sph_coord_gbl::eri_sph | ( | integer, intent(in) | lena, |
| real(kind=cfp), intent(in) | xa, | ||
| real(kind=cfp), intent(in) | ya, | ||
| real(kind=cfp), intent(in) | za, | ||
| real(kind=cfp), dimension(:), allocatable | anorms, | ||
| integer, intent(in) | la, | ||
| real(kind=cfp), dimension(:), allocatable | aexps, | ||
| real(kind=cfp), dimension(:), allocatable | acoefs, | ||
| integer, intent(in) | ind_a, | ||
| integer, intent(in) | lenb, | ||
| real(kind=cfp), intent(in) | xb, | ||
| real(kind=cfp), intent(in) | yb, | ||
| real(kind=cfp), intent(in) | zb, | ||
| real(kind=cfp), dimension(:), allocatable | bnorms, | ||
| integer, intent(in) | lb, | ||
| real(kind=cfp), dimension(:), allocatable | bexps, | ||
| real(kind=cfp), dimension(:), allocatable | bcoefs, | ||
| integer, intent(in) | ind_b, | ||
| integer, intent(in) | lenc, | ||
| real(kind=cfp), intent(in) | xc, | ||
| real(kind=cfp), intent(in) | yc, | ||
| real(kind=cfp), intent(in) | zc, | ||
| real(kind=cfp), dimension(:), allocatable | cnorms, | ||
| integer, intent(in) | lc, | ||
| real(kind=cfp), dimension(:), allocatable | cexps, | ||
| real(kind=cfp), dimension(:), allocatable | ccoefs, | ||
| integer, intent(in) | ind_c, | ||
| integer, intent(in) | lend, | ||
| real(kind=cfp), intent(in) | xd, | ||
| real(kind=cfp), intent(in) | yd, | ||
| real(kind=cfp), intent(in) | zd, | ||
| real(kind=cfp), dimension(:), allocatable | dnorms, | ||
| integer, intent(in) | ld, | ||
| real(kind=cfp), dimension(:), allocatable | dexps, | ||
| real(kind=cfp), dimension(:), allocatable | dcoefs, | ||
| integer, intent(in) | ind_d, | ||
| integer, intent(in) | two_el_column, | ||
| integer, dimension(:,:), allocatable | int_index, | ||
| logical, intent(in) | keep_ab_cd_order, | ||
| integer, intent(in) | indexing_method, | ||
| logical, intent(in) | do_tails_for_this_quartet, | ||
| logical, intent(in) | ab_is_continuum, | ||
| real(kind=cfp), dimension(:,:), allocatable | tgt_prop, | ||
| integer, intent(in) | tgt_pair, | ||
| real(kind=cfp), intent(in) | rmat_radius, | ||
| real(kind=cfp), dimension(:,:), allocatable | sph_ints | ||
| ) |
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◆ eri_sph_coord_final()
| subroutine eri_sph_coord_gbl::eri_sph_coord_final |
◆ gen_binom()
| real(kind=cfp) function eri_sph_coord_gbl::gen_binom | ( | real(kind=cfp), intent(in) | x, |
| integer, intent(in) | m | ||
| ) |
◆ Lag_n_hlf_k()
| real(kind=cfp) function eri_sph_coord_gbl::Lag_n_hlf_k | ( | integer, intent(in) | n, |
| integer, intent(in) | l, | ||
| real(kind=cfp), intent(in) | arg | ||
| ) |
◆ mat_mat_mul()
| subroutine eri_sph_coord_gbl::mat_mat_mul | ( | real(kind=cfp), dimension(:), intent(in) | A, |
| real(kind=cfp), dimension(:), intent(in) | B, | ||
| real(kind=cfp), dimension(:), intent(inout) | C, | ||
| integer, intent(in) | m, | ||
| integer, intent(in) | n, | ||
| integer, intent(in) | k, | ||
| logical, intent(in) | add_to_C, | ||
| integer, intent(in) | C_base | ||
| ) |
Form C := A*B (+ C)
◆ mat_T_mat_mul()
| subroutine eri_sph_coord_gbl::mat_T_mat_mul | ( | real(kind=cfp), dimension(:), intent(in) | A, |
| real(kind=cfp), dimension(:), intent(in) | B, | ||
| real(kind=cfp), dimension(:), intent(inout) | C, | ||
| integer, intent(in) | m, | ||
| integer, intent(in) | n, | ||
| integer, intent(in) | k, | ||
| logical, intent(in) | add_to_C, | ||
| integer, intent(in) | C_base | ||
| ) |
Form C := A**T*B (+ C)
◆ mat_T_mat_mul_special()
| subroutine eri_sph_coord_gbl::mat_T_mat_mul_special | ( | real(kind=cfp), dimension(:), intent(in) | A, |
| real(kind=cfp), dimension(:), intent(in) | B, | ||
| real(kind=cfp), dimension(:), intent(inout) | C, | ||
| integer, intent(in) | m, | ||
| integer, intent(in) | n, | ||
| integer, intent(in) | k, | ||
| integer, intent(in) | stride_a, | ||
| integer, intent(in) | A_base, | ||
| integer, intent(in) | B_base, | ||
| integer, intent(in) | C_base | ||
| ) |
Form C := A**T*B (+ C)
◆ mat_T_mat_mul_special_blocking()
| subroutine eri_sph_coord_gbl::mat_T_mat_mul_special_blocking | ( | real(kind=cfp), dimension(:), intent(in) | A, |
| real(kind=cfp), dimension(:), intent(in) | B, | ||
| real(kind=cfp), dimension(:), intent(inout) | C, | ||
| integer, intent(in) | m, | ||
| integer, intent(in) | n, | ||
| integer, intent(in) | k, | ||
| integer, intent(in) | stride_a, | ||
| integer, intent(in) | A_base, | ||
| integer, intent(in) | B_base, | ||
| integer, intent(in) | C_base | ||
| ) |
Form C := A**T*B (+ C)
◆ olap_kei_shell_sph()
| subroutine eri_sph_coord_gbl::olap_kei_shell_sph | ( | integer, intent(in) | lena, |
| real(kind=cfp), intent(in) | xa, | ||
| real(kind=cfp), intent(in) | ya, | ||
| real(kind=cfp), intent(in) | za, | ||
| real(kind=cfp), intent(in) | acnorm, | ||
| real(kind=cfp), dimension(:), intent(in) | anorms, | ||
| integer, intent(in) | la, | ||
| real(kind=cfp), dimension(:), intent(in) | aexps, | ||
| real(kind=cfp), dimension(:), intent(in) | acoefs, | ||
| integer, intent(in) | lenb, | ||
| real(kind=cfp), intent(in) | xb, | ||
| real(kind=cfp), intent(in) | yb, | ||
| real(kind=cfp), intent(in) | zb, | ||
| real(kind=cfp), intent(in) | bcnorm, | ||
| real(kind=cfp), dimension(:), intent(in) | bnorms, | ||
| integer, intent(in) | lb, | ||
| real(kind=cfp), dimension(:), intent(in) | bexps, | ||
| real(kind=cfp), dimension(:), intent(in) | bcoefs, | ||
| integer, intent(in) | olap_column, | ||
| integer, intent(in) | kei_column, | ||
| real(kind=cfp), dimension(:,:), intent(out) | integrals | ||
| ) |
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◆ olap_kei_sph()
| subroutine eri_sph_coord_gbl::olap_kei_sph | ( | integer, intent(in) | lena, |
| real(kind=cfp), intent(in) | xa, | ||
| real(kind=cfp), intent(in) | ya, | ||
| real(kind=cfp), intent(in) | za, | ||
| real(kind=cfp), intent(in) | acnorm, | ||
| real(kind=cfp), dimension(:), intent(in) | anorms, | ||
| integer, intent(in) | la, | ||
| real(kind=cfp), dimension(:), intent(in) | aexps, | ||
| real(kind=cfp), dimension(:), intent(in) | acoefs, | ||
| integer, intent(in) | ind_a, | ||
| integer, intent(in) | lenb, | ||
| real(kind=cfp), intent(in) | xb, | ||
| real(kind=cfp), intent(in) | yb, | ||
| real(kind=cfp), intent(in) | zb, | ||
| real(kind=cfp), intent(in) | bcnorm, | ||
| real(kind=cfp), dimension(:), intent(in) | bnorms, | ||
| integer, intent(in) | lb, | ||
| real(kind=cfp), dimension(:), intent(in) | bexps, | ||
| real(kind=cfp), dimension(:), intent(in) | bcoefs, | ||
| integer, intent(in) | ind_b, | ||
| integer, intent(in) | olap_column, | ||
| integer, intent(in) | kei_column, | ||
| real(kind=cfp), dimension(:,:), intent(out) | integrals, | ||
| integer, dimension(:,:), intent(out) | int_index | ||
| ) |
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◆ sum_over_map_mbp_contract_i_j()
| subroutine eri_sph_coord_gbl::sum_over_map_mbp_contract_i_j | ( | integer, intent(in) | la, |
| integer, intent(in) | lb, | ||
| integer, intent(in) | n_ij, | ||
| real(kind=cfp), dimension((la+lb+1)**2), intent(in) | solid_harmonics_ab, | ||
| real(kind=cfp), dimension(1:6,n_ij), intent(in) | data_AB, | ||
| real(kind=cfp), dimension(:), intent(out) | sum_AB, | ||
| logical, intent(in) | is_cd, | ||
| logical, intent(in) | rA_eq_rB, | ||
| integer, intent(in) | lc_p_ld | ||
| ) |
Variable Documentation
◆ eri_tail_int
| real(kind=cfp), dimension(:), allocatable eri_sph_coord_gbl::eri_tail_int |
