Documentation for 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.

source: eri_mme_integrate.F
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public Subroutines/Functions:

SUBROUTINE
eri_mme_2c_integrate (param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, hab, o1, o2, g_count, r_count, normalize, exact_method)
Low-level integration routine for 2-center ERIs.
SUBROUTINE
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, transp)
Low-level integration routine for 3-center ERIs

SUBROUTINEeri_mme_2c_integrate(param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, hab, o1, o2, g_count, r_count, normalize, exact_method)
^

Low-level integration routine for 2-center ERIs.

Arguments:
INTENT(inout)
 :: param ...
INTEGER,
INTENT(in)
 :: la_min ...
INTEGER,
INTENT(in)
 :: la_max ...
INTEGER,
INTENT(in)
 :: lb_min ...
INTEGER,
INTENT(in)
 :: lb_max ...
REAL(dp),
INTENT(in)
 :: zeta ...
REAL(dp),
INTENT(in)
 :: zetb ...
REAL(dp),
INTENT(in)
 :: rab(3) ...
REAL(dp),
INTENT(inout)
 :: hab(:,:) ...
INTEGER,
INTENT(in)
 :: o1 ...
INTEGER,
INTENT(in)
 :: o2 ...
INTEGER,
INTENT(inout),
OPTIONAL
 :: g_count ...
INTEGER,
INTENT(inout),
OPTIONAL
 :: r_count ...
LOGICAL,
INTENT(in),
OPTIONAL
 :: normalize calculate integrals w.r.t. normalized Hermite-Gaussians
LOGICAL,
INTENT(in),
OPTIONAL
 :: exact_method create reference values by exact method (no minimax approx. and sum is converged to much higher precision)

SUBROUTINEeri_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, transp)
^

Low-level integration routine for 3-center ERIs

Arguments:
INTENT(inout)
 :: param ...
INTEGER,
INTENT(in)
 :: la_min ...
INTEGER,
INTENT(in)
 :: la_max ...
INTEGER,
INTENT(in)
 :: lb_min ...
INTEGER,
INTENT(in)
 :: lb_max ...
INTEGER,
INTENT(in)
 :: lc_min ...
INTEGER,
INTENT(in)
 :: lc_max ...
REAL(dp),
INTENT(in)
 :: zeta ...
REAL(dp),
INTENT(in)
 :: zetb ...
REAL(dp),
INTENT(in)
 :: zetc ...
REAL(dp),
INTENT(in)
 :: ra(3) ...
REAL(dp),
INTENT(in)
 :: rb(3) ...
REAL(dp),
INTENT(in)
 :: rc(3) ...
REAL(dp),
INTENT(inout)
 :: habc(:,:,:) ...
INTEGER,
INTENT(in)
 :: o1 ...
INTEGER,
INTENT(in)
 :: o2 ...
INTEGER,
INTENT(in)
 :: o3 ...
INTEGER,
INTENT(inout),
OPTIONAL
 :: gg_count ...
INTEGER,
INTENT(inout),
OPTIONAL
 :: gr_count ...
INTEGER,
INTENT(inout),
OPTIONAL
 :: rr_count ...
LOGICAL,
INTENT(in),
OPTIONAL
 :: transp ...