construct_shg.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	construct_shg
	Calculation of the integrals over solid harmonic Gaussian(SHG) functions. Routines for (a|O(r12)|b) and overlap integrals (ab), (aba) and (abb).

Functions/Subroutines
subroutine, public	construct_shg::get_real_scaled_solid_harmonic (Rlm_c, Rlm_s, l, r, r2)
	computes the real scaled solid harmonics Rlm up to a given l More...
subroutine, public	construct_shg::get_w_matrix (lamax, lbmax, lmax, Rc, Rs, Waux_mat)
	calculates the angular dependent-part of the SHG integrals, transformation matrix W, see literature above More...
subroutine, public	construct_shg::get_dw_matrix (lamax, lbmax, Waux_mat, dWaux_mat)
	calculates derivatives of transformation matrix W, More...
subroutine, public	construct_shg::construct_int_shg_ab (la, first_sgfa, nshella, lb, first_sgfb, nshellb, swork_cont, Waux_mat, sab)
	calculates [ab] SHG overlap integrals using precomputed angular- dependent part More...
subroutine, public	construct_shg::construct_dev_shg_ab (la, first_sgfa, nshella, lb, first_sgfb, nshellb, rab, swork_cont, Waux_mat, dWaux_mat, dsab)
	calculates derivatives of [ab] SHG overlap integrals using precomputed angular-dependent part More...
subroutine, public	construct_shg::construct_overlap_shg_aba (la, first_sgfa, nshella, lb, first_sgfb, nshellb, lca, first_sgfca, nshellca, cg_coeff, cg_none0_list, ncg_none0, swork_cont, Waux_mat, saba)
	calculates [aba] SHG overlap integrals using precomputed angular- dependent part More...
subroutine, public	construct_shg::dev_overlap_shg_aba (la, first_sgfa, nshella, lb, first_sgfb, nshellb, lca, first_sgfca, nshellca, cg_coeff, cg_none0_list, ncg_none0, rab, swork_cont, Waux_mat, dWaux_mat, dsaba)
	calculates derivatives of [aba] SHG overlap integrals using precomputed angular-dependent part More...
subroutine, public	construct_shg::construct_overlap_shg_abb (la, first_sgfa, nshella, lb, first_sgfb, nshellb, lcb, first_sgfcb, nshellcb, cg_coeff, cg_none0_list, ncg_none0, swork_cont, Waux_mat, sabb)
	calculates [abb] SHG overlap integrals using precomputed angular- dependent part More...
subroutine, public	construct_shg::dev_overlap_shg_abb (la, first_sgfa, nshella, lb, first_sgfb, nshellb, lcb, first_sgfcb, nshellcb, cg_coeff, cg_none0_list, ncg_none0, rab, swork_cont, Waux_mat, dWaux_mat, dsabb)
	calculates derivatives of [abb] SHG overlap integrals using precomputed angular-dependent part More...