eri_sph_coord.f90 File Reference

Modules
module	eri_sph_coord_gbl

Functions/Subroutines
subroutine	eri_sph_coord_gbl::eri_sph_coord_final
subroutine	eri_sph_coord_gbl::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	eri_sph_coord_gbl::allocate_cf_space (la, lb)
subroutine	eri_sph_coord_gbl::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_coord_gbl::ECP_atomic_integrals (nucleus, shell_a, shell_b, a, b, starting_index_a, starting_index_b, ecp_column, integrals, int_index)
	Calculates atomic ECP integrals. We assume that both shells are centered on the same atom, we don't check it here anymore.
real(kind=cfp) function	eri_sph_coord_gbl::atomic_ecp_GG_int (la, lb, m, a, b, g)
	Computes the integral \int_{0}^{\infty} r^{lA+lB+m}*exp[-(a+b+g)*r^2] = 1/2 * alp^{-1/2-n/2}*\Gamma[(1+n)/2], where n = lA+lB+m, alp = a+b+g.
subroutine	eri_sph_coord_gbl::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	eri_sph_coord_gbl::allocate_space (la, lb, lc, ld, lena, lenb, lenc, lend)
subroutine	eri_sph_coord_gbl::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	eri_sph_coord_gbl::contract_AB_CD (la, lb, n_ij, sum_ab, lc, ld, n_kl, sum_cd, cpl_abcd, eri_ints, two_el_column)
subroutine	eri_sph_coord_gbl::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)
subroutine	eri_sph_coord_gbl::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)
subroutine	eri_sph_coord_gbl::calculate_F_ij (la, lap, lb, lbp, n_ij, data_ab, solid_harmonics_ab, is_cd, ra_eq_rb, f_x)
subroutine	eri_sph_coord_gbl::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	eri_sph_coord_gbl::mat_mat_mul (a, b, c, m, n, k, add_to_c, c_base)
	Form C := A*B (+ C)
subroutine	eri_sph_coord_gbl::mat_T_mat_mul (a, b, c, m, n, k, add_to_c, c_base)
	Form C := A**T*B (+ C)
subroutine	eri_sph_coord_gbl::calculate_ABCD_coefficients (la_p_lb, lc_p_ld, n_ij, n_kl, l_ijkl_l_coefficients, solid_harmonics_abcd, cpl_abcd)
subroutine	eri_sph_coord_gbl::cfp_solh_1d (sh, x, y, z, l)
real(kind=cfp) function	eri_sph_coord_gbl::cnla (n, l, alp)
real(kind=cfp) function	eri_sph_coord_gbl::Lag_n_hlf_k (n, l, arg)
real(kind=cfp) function	eri_sph_coord_gbl::gen_binom (x, m)

Variables
real(kind=cfp), dimension(:), allocatable	eri_sph_coord_gbl::eri_tail_int