ConfigurationInteraction_8hpp_source.html

#pragma once

#include "CSF.hpp"

#include "Coulomb/QkTable.hpp"

#include "Coulomb/meTable.hpp"

#include "IO/InputBlock.hpp"

#include "Wavefunction/DiracSpinor.hpp"

#include "Wavefunction/Wavefunction.hpp"

#include <iostream>

#include <vector>


namespace CI {


std::vector<PsiJPi> configuration_interaction(const IO::InputBlock &input,

                                              const Wavefunction &wf);


PsiJPi run_CI(const std::vector<DiracSpinor> &ci_sp_basis, int twoJ, int parity,

              int num_solutions, const Coulomb::meTable<double> &h1,

              const Coulomb::QkTable &qk, const Coulomb::WkTable &Bk,

              const Coulomb::LkTable &Sk, bool include_Sigma2,

              std::ostream &outstream = std::cout);


} // namespace CI

Coulomb::CoulombTable
Base (pure virtual) class to store Coulomb integrals, and similar. 3 derived classes,...
Definition QkTable.hpp:57

Coulomb::meTable
Look-up table for matrix elements. Note: does not assume any symmetry: (a,b) is stored independantly ...
Definition meTable.hpp:17

IO::InputBlock
Holds list of Options, and a list of other InputBlocks. Can be initialised with a list of options,...
Definition InputBlock.hpp:142

Wavefunction
Stores Wavefunction (set of valence orbitals, grid, HF etc.)
Definition Wavefunction.hpp:36

CI
Functions and classes for Configuration Interaction calculations.
Definition CI_Integrals.cpp:11

CI::run_CI
PsiJPi run_CI(const std::vector< DiracSpinor > &ci_sp_basis, int twoJ, int parity, int num_solutions, const Coulomb::meTable< double > &h1, const Coulomb::QkTable &qk, const Coulomb::WkTable &Bk, const Coulomb::LkTable &Sk, bool include_Sigma2, std::ostream &outstream)
Performs CI for specified J and Pi.
Definition ConfigurationInteraction.cpp:399

CI::configuration_interaction
std::vector< PsiJPi > configuration_interaction(const IO::InputBlock &input, const Wavefunction &wf)
Runs configuration interaction with options specified by input. Returns a list of PsiJPi (set of CI s...
Definition ConfigurationInteraction.cpp:24