eri_mme_integrate.F File Reference

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

Go to the source code of this file.

Modules
module	eri_mme_integrate
	Minimax-Ewald (MME) method for calculating 2-center and 3-center electron repulsion integrals (ERI) of periodic systems using a Hermite Gaussian basis. The method relies on analytical Fourier transforms of Cartesian and Hermite Gaussian functions and Poisson summation formula to represent ERIs as a discrete sum over direct lattice vectors or reciprocal lattice vectors. The reciprocal space potential 1/G^2 is approximated by a linear combination of Gaussians employing minimax approximation. Not yet implemented: 3c ERIs for nonorthogonal cells.

Functions/Subroutines
subroutine, public	eri_mme_integrate::eri_mme_2c_integrate (param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, hab, o1, o2, g_count, r_count, normalize, potential, pot_par)
	Low-level integration routine for 2-center ERIs.
subroutine, public	eri_mme_integrate::eri_mme_3c_integrate (param, la_min, la_max, lb_min, lb_max, lc_min, lc_max, zeta, zetb, zetc, ra, rb, rc, habc, o1, o2, o3, gg_count, gr_count, rr_count)
	Low-level integration routine for 3-center ERIs.