Overview of package eri_mme
MiniMax-Ewald (MME) method for periodic ERIs
- Methods aiming for error estimate and automatic cutoff calibration. integrals.
- Methods related to properties of Hermite and Cartesian Gaussian functions.
- 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.
- Ewald sums to represent integrals in direct and reciprocal lattice.
- Methods for testing / debugging.
- Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals.
- Some utility methods used in different contexts.