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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 SCF_restricted.h
@brief Class for self-consistent field (SCF) procedure;
spin-restricted case.
@author: Elias Rudberg <em>responsible</em>.
*/
#ifndef SCF_RESTRICTED_HEADER
#define SCF_RESTRICTED_HEADER
#include "SCF_general.h"
#include "GetDensFromFock.h"
class SCF_restricted : public SCF_general
{
public:
// Constructor
SCF_restricted(const Molecule& molecule_,
const Molecule& extraCharges_,
const BasisInfoStruct & basisInfo_,
const IntegralInfo& integralInfo_,
const char* guessDmatFileNamePtr, // FIXME ELIAS: use std::string for this instead?
const JK::Params& J_K_paramsPtr,
const Dft::GridParams& gridParams_,
const SCF::Options& scfopts,
const SCF::MatOptions& matOpts,
ergo_real threshold_integrals_1el_input);
// Destructor
~SCF_restricted();
void get_Fock_matrix(symmMatrix & FockMatrix_);
void get_density_matrix(symmMatrix & densityMatrix_);
private:
void initialize_matrices();
void check_params();
void get_starting_guess_density();
void initialize_homo_lumo_limits();
void write_matrices_to_file();
void get_2e_part_and_energy();
void output_sparsity_S_F_D(SCF_statistics & stats);
void calculate_energy();
void get_FDSminusSDF();
void get_error_measure();
void add_to_DIIS_list();
void update_best_fock_so_far();
void combine_old_fock_matrices(ergo_real stepLength);
void use_diis_to_get_new_fock_matrix();
void clear_diis_list();
void clear_error_matrices();
void save_current_fock_as_fprev();
void get_new_density_matrix();
void write_density_to_file();
void save_final_potential();
void add_random_disturbance_to_starting_guess();
void output_expected_values_pos_operator();
void get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name);
void output_density_images();
void output_density_images_orbital(generalVector &eigVec, const std::string &filename_id);
void write_diag_dens_to_file();
void report_final_results();
void save_density_as_prevdens();
void update_subspace_diff();
void disturb_fock_matrix(ergo_real subspaceError);
void disturb_dens_matrix(ergo_real subspaceError);
void do_spin_flip(int atomCount);
void disturb_dens_matrix_exact(ergo_real subspaceError);
void save_full_matrices_for_matlab();
void report_density_difference();
void create_mtx_files_F(int const scfIter);
void create_mtx_files_D(int const scfIter);
void create_homo_eigvec_file() const;
void create_lumo_eigvec_file() const;
void create_eigenvectors_files() const;
void create_eigenvalues_files() const;
void create_eigvec_file(const generalVector &eigVec,
const char *vector_name,
const char *filename_id) const;
void create_gabedit_file() const;
void create_gabedit_file_2() const;
void compute_dipole_moment();
void do_mulliken_pop_stuff();
void compute_gradient_fixeddens();
void get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix & randomMatrix, int transform_with_S_also);
void transform_with_S(symmMatrix & A);
void transform_with_invChol(symmMatrix & A);
void disturb_dens_matrix_exact_try(const symmMatrix & randomMatrix,
const symmMatrix & orgDensMatrix,
ergo_real disturbanceFactor,
ergo_real & resultSinTheta,
symmMatrix & resultDensMatrix);
symmMatrix densityMatrix;
symmMatrix densityMatrix_core;
symmMatrix twoel_matrix_core;
symmMatrix FockMatrix;
symmMatrix Fprev;
symmMatrix Dprev;
symmMatrix F_ort_prev; // Used by purification
symmMatrix D_ort_prev; // Used for computing eigenvectors
symmMatrix bestFockMatrixSoFar;
symmMatrix bestFockMatrixSoFar2;
normalMatrix ErrorMatrix;
// The following three matrices are only used when doing sparsity investigation, otherwise they are empty
symmMatrix J_matrix;
symmMatrix K_matrix;
symmMatrix Fxc_matrix;
std::vector<generalVector> eigVecOCC;
std::vector<generalVector> eigVecUNOCC;
std::vector<ergo_real> eigValOCC;
std::vector<ergo_real> eigValUNOCC;
intervalType homoInterval_F_ort_prev;
intervalType lumoInterval_F_ort_prev;
intervalType homoInterval_Fprev;
intervalType lumoInterval_Fprev;
};
#endif
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