(git:0de0cc2)
eri_mme_integrate.F File Reference

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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. More...
 
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. More...