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IntegralWorker Class Reference

Worker for dealing with electron repulsion integrals and their derivatives. More...

#include <eriworker.h>

Inheritance diagram for IntegralWorker:
dERIWorker ERIWorker dERIWorker_srlr ERIWorker_srlr

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)
 

Detailed Description

Worker for dealing with electron repulsion integrals and their derivatives.


The documentation for this class was generated from the following files: