GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis  111
Modules | Functions/Subroutines | Variables
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::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) More...
 
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) More...
 
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) More...
 
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) More...
 
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