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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_general.h
@brief Class for self-consistent field (SCF) procedure; base class
that can be used for both restricted and unrestricted cases.
@author: Elias Rudberg <em>responsible</em>.
*/
#ifndef SCF_GENERAL_HEADER
#define SCF_GENERAL_HEADER
#include "molecule.h"
#include "basisinfo.h"
#include "integrals_2el.h"
#include "grid_stream.h"
#include "scf.h"
#include "diis_general.h"
#include "SCF_statistics.h"
#include "GetDensFromFock.h"
class SCF_general
{
public:
// SCF convergence routine
void do_SCF_iterations();
void get_overlap_matrix(symmMatrix & S);
void get_invCholFactor_matrix(triangMatrix & invCholFactor_);
void get_H_core_matrix(symmMatrix & H_core);
void get_energy(ergo_real & E, ergo_real & E_nuclear);
protected:
// Constructor
SCF_general(const Molecule& molecule_,
const Molecule& extraCharges_,
const BasisInfoStruct & basisInfo_,
const IntegralInfo & integralInfo_,
const char* guessDmatFileName_,
const JK::Params& J_K_params_,
const Dft::GridParams& gridParams_,
const SCF::Options& scfopts,
const SCF::MatOptions& matOpts,
ergo_real threshold_integrals_1el_input);
// Destructor
virtual ~SCF_general();
const Molecule& molecule;
const Molecule& extraCharges;
const BasisInfoStruct & basisInfo;
const IntegralInfo& integralInfo;
const char* guessDmatFileName;
const JK::Params& J_K_params;
const Dft::GridParams& gridParams;
const SCF::Options& scfopts;
const SCF::MatOptions& matOpts;
ergo_real threshold_integrals_1el;
//integral_prep_struct* integralPrep;
JK::ExchWeights CAM_params; // range-separated exchange parameters
// number of SCF cycle
int SCF_step;
// nuclearEnergy is nuclear repulsion energy plus contribution from external electric field.
ergo_real nuclearEnergy;
ergo_real energy_2el;
ergo_real energy;
ergo_real energy_2el_core; // only used when "core density matrix" is used
ergo_real energy_2el_valence; // only used when "core density matrix" is used
ergo_real energy_of_valence; // only used when "core density matrix" is used
ergo_real energy_reference; // only used when "core density matrix" is used
ergo_real electronicEntropyTerm;
ergo_real errorMeasure;
ergo_real curr_subspace_diff;
symmMatrix S_symm;
triangMatrix invCholFactor;
ergo_real invCholFactor_euclnorm;
symmMatrix H_core_Matrix;
DIISManager* DIIS; // Must be initialized by restricted/unrestricted derived class.
int noOfElectrons;
SCF_statistics* curr_cycle_stats;
GetDensFromFock DensFromFock;
ergo_real GetEuclideanNormOfMatrix(const symmMatrix & A);
virtual void initialize_matrices() = 0;
virtual void check_params() = 0;
virtual void get_starting_guess_density() = 0;
virtual void initialize_homo_lumo_limits() = 0;
virtual void write_matrices_to_file() = 0;
virtual void get_2e_part_and_energy() = 0;
virtual void output_sparsity_S_F_D(SCF_statistics & stats) = 0;
virtual void calculate_energy() = 0;
virtual void get_FDSminusSDF() = 0;
virtual void get_error_measure() = 0;
virtual void add_to_DIIS_list() = 0;
virtual void update_best_fock_so_far() = 0;
virtual void combine_old_fock_matrices(ergo_real stepLength) = 0;
virtual void use_diis_to_get_new_fock_matrix() = 0;
virtual void clear_diis_list() = 0;
virtual void clear_error_matrices() = 0;
virtual void save_current_fock_as_fprev() = 0;
virtual void get_new_density_matrix() = 0;
virtual void write_density_to_file() = 0;
virtual void save_final_potential() = 0;
virtual void add_random_disturbance_to_starting_guess() = 0;
virtual void output_expected_values_pos_operator() = 0;
virtual void output_density_images() = 0;
virtual void write_diag_dens_to_file() = 0;
virtual void report_final_results() = 0;
virtual void save_density_as_prevdens() = 0;
virtual void update_subspace_diff() = 0;
virtual void disturb_fock_matrix(ergo_real subspaceError) = 0;
virtual void disturb_dens_matrix(ergo_real subspaceError) = 0;
virtual void do_spin_flip(int atomCount) = 0;
virtual void disturb_dens_matrix_exact(ergo_real subspaceError) = 0;
virtual void save_full_matrices_for_matlab() = 0;
virtual void report_density_difference() = 0;
virtual void create_mtx_files_F(int const scfIter) = 0;
virtual void create_mtx_files_D(int const scfIter) = 0;
virtual void create_eigenvectors_files() const = 0;
virtual void create_gabedit_file() const = 0;
virtual void compute_dipole_moment() = 0;
virtual void do_mulliken_pop_stuff() = 0;
virtual void compute_gradient_fixeddens() = 0;
};
#endif
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