20 #include "integrals.h"
34 size_t idx(
size_t i,
size_t j,
size_t k,
size_t l)
const;
47 void fill(
const std::vector<bf_t> & bas,
bool verbose);
49 double getERI(
size_t i,
size_t j,
size_t k,
size_t l)
const;
52 arma::mat
calcJ(
const arma::mat & P)
const;
54 arma::mat
calcK(
const arma::mat & P)
const;
Definition: atomtable.h:30
std::vector< bfpair_t > pairs
List of pairs.
Definition: atomtable.h:36
std::vector< double > ints
Table of integrals.
Definition: atomtable.h:38
size_t idx(size_t i, size_t j, size_t k, size_t l) const
Calculate index in integral table.
Definition: atomtable.cpp:25
void fill(const std::vector< bf_t > &bas, bool verbose)
Fill table.
Definition: atomtable.cpp:29
AtomTable()
Consructor.
Definition: atomtable.cpp:21
size_t j
Second basis function.
Definition: atomtable.h:27
size_t i
First basis function.
Definition: atomtable.h:25
arma::mat calcJ(const arma::mat &P) const
Form Coulomb matrix.
Definition: atomtable.cpp:90
double getERI(size_t i, size_t j, size_t k, size_t l) const
Get ERI from table.
Definition: atomtable.cpp:83
~AtomTable()
Destructor.
Definition: atomtable.cpp:87
arma::mat calcK(const arma::mat &P) const
Form exchange matrix.
Definition: atomtable.cpp:131
size_t Nbf
Amount of functions.
Definition: atomtable.h:32
Helper for parallellizing loops.
Definition: atomtable.h:23