Worker for dealing with electron repulsion integrals and their derivatives. More...
#include <eriworker.h>
Protected Member Functions | |
virtual void | compute_G (double rho, double T, int nmax) |
Compute the integral kernel. | |
void | reorder (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls, bool swap_ij, bool swap_kl, bool swap_ijkl) |
Reorder integrals. | |
void | spherical_transform (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls) |
Do spherical transforms if necessary. | |
void | transform_i (int am, size_t Nj, size_t Nk, size_t Nl) |
Do spherical transform with respect to first index. | |
void | transform_j (int am, size_t Ni, size_t Nk, size_t Nl) |
Do spherical transform with respect to second index. | |
void | transform_k (int am, size_t Ni, size_t Nj, size_t Nl) |
Do spherical transform with respect to third index. | |
void | transform_l (int am, size_t Ni, size_t Nj, size_t Nk) |
Do spherical transform with respect to fourth index. | |
eri_precursor_t | compute_precursor (const GaussianShell *is, const GaussianShell *js) |
Compute precursor. | |
Protected Attributes | |
std::vector< double > | arrone |
Storage arrays (operated through pointer) | |
std::vector< double > | arrtwo |
Storage arrays (operated through pointer) | |
std::vector< double > * | input |
Input array. | |
std::vector< double > * | output |
Output array. | |
arma::vec | Gn |
Integral kernel (i.e. Boys' function for Coulomb integrals) | |
Worker for dealing with electron repulsion integrals and their derivatives.