Overview of package eri_mme

MiniMax-Ewald (MME) method for periodic ERIs

eri_mme_error_control
Methods aiming for error estimate and automatic cutoff calibration. integrals.
eri_mme_gaussian
Methods related to properties of Hermite and Cartesian Gaussian functions.
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.
eri_mme_lattice_summation
Ewald sums to represent integrals in direct and reciprocal lattice.
eri_mme_test
Methods for testing / debugging.
eri_mme_types
Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals.
eri_mme_util
Some utility methods used in different contexts.