eri_mme_gaussian.F File Reference

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

Go to the source code of this file.

Modules
module	eri_mme_gaussian
	Methods related to properties of Hermite and Cartesian Gaussian functions.

Functions/Subroutines
pure subroutine, public	eri_mme_gaussian::create_hermite_to_cartesian (zet, l_max, h_to_c)
	Create matrix to transform between cartesian and hermite gaussian basis functions. More...
pure real(kind=dp) function, public	eri_mme_gaussian::hermite_gauss_norm (zet, l)
	Norm of 1d Hermite-Gauss functions. More...
subroutine, public	eri_mme_gaussian::get_minimax_coeff_v_gspace (n_minimax, cutoff, G_min, minimax_aw, potential, pot_par, err_minimax)
	Get minimax coefficient a_i and w_i for approximating 1/G^2 by sum_i w_i exp(-a_i G^2) More...
pure subroutine, public	eri_mme_gaussian::create_gaussian_overlap_dist_to_hermite (l, m, a, b, R1, R2, H_or_C_product, E)
	Expand 1d product of cartesian (or hermite) gaussians into single hermite gaussians: Find E_t^{lm} s.t. F(l, a, r-R1) * F(m, b, r-R2) = sum_{t=0}^{l+m} E_t^{lm} H(t, p, r-R_P) with p = a + b, R_P = (a*R1 + b*R2)/p. The function F can be either Cartesian Gaussian or Hermite Gaussian. More...

Variables
integer, parameter, public	eri_mme_gaussian::eri_mme_coulomb = 1
integer, parameter, public	eri_mme_gaussian::eri_mme_yukawa = 2
integer, parameter, public	eri_mme_gaussian::eri_mme_longrange = 3