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ERIWorker Class Reference

Worker for computing electron repulsion integrals. More...

#include <eriworker.h>

Inheritance diagram for ERIWorker:
IntegralWorker ERIWorker_srlr

Public Member Functions

 ERIWorker (int maxam, int maxcontr)
 Constructor.
 
virtual ~ERIWorker ()
 Destructor.
 
void compute (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls)
 Compute eris.
 
void compute_debug (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls)
 Compute eris using Huzinaga routines.
 
std::vector< double > get () const
 Get the eris.
 
const std::vector< double > * getp () const
 Get pointer to eris.
 

Private Member Functions

void compute_cartesian (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls)
 Compute the cartesian ERIs.
 
void compute_cartesian_debug (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls)
 Compute the cartesian ERIs using Huzinaga routines.
 
void compute_libint_data (const eri_precursor_t &ip, const eri_precursor_t &jp, int mmax)
 Compute data for libint.
 

Private Attributes

Libint_t libint
 Libint worker.
 

Additional Inherited Members

- Protected Member Functions inherited from IntegralWorker
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 inherited from IntegralWorker
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 computing electron repulsion integrals.


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