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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file ci.h
@brief Configuration Interaction (CI) code.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef CI_HEADER
#define CI_HEADER
#include "basisinfo.h"
#include "integrals_2el.h"
namespace CI {
struct Options {
int use_random_orbitals;
int use_lowdin_orbitals;
int no_of_core_electrons;
int use_random_starting_guess;
ergo_real convergence_threshold;
ergo_real initial_step_length;
int max_no_of_iterations;
ergo_real shift;
int use_energy_diff_limit;
ergo_real energy_diff_limit;
/** Initializes all the fields to sane values. */
Options() : use_random_orbitals(0),
use_lowdin_orbitals(0),
no_of_core_electrons(0),
use_random_starting_guess(0),
convergence_threshold(1e-4),
initial_step_length(0.01),
max_no_of_iterations(100),
shift(0.0),
use_energy_diff_limit(0),
energy_diff_limit(10.0)
{
}
};
} /* End of CI namespace */
int do_CI(
const BasisInfoStruct & basisInfo,
const IntegralInfo & integralInfo,
const CI::Options& options,
const Molecule & molecule,
const ergo_real* S,
const ergo_real* h_AO,
const ergo_real* F_a,
const ergo_real* F_b,
int n_el_a,
int n_el_b,
ergo_real nuclearEnergy,
ergo_real HF_energy
);
#endif
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