ergo
SCF_general.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
37
38#ifndef SCF_GENERAL_HEADER
39#define SCF_GENERAL_HEADER
40
41#include "molecule.h"
42#include "basisinfo.h"
43#include "integrals_2el.h"
44#include "grid_stream.h"
45#include "scf.h"
46#include "diis_general.h"
47#include "SCF_statistics.h"
48#include "GetDensFromFock.h"
49
50
52{
53 public:
54
55 // SCF convergence routine
56 void do_SCF_iterations();
57
59 void get_invCholFactor_matrix(triangMatrix & invCholFactor_);
60 void get_H_core_matrix(symmMatrix & H_core);
61 void get_energy(ergo_real & E, ergo_real & E_nuclear);
62
63 protected:
64 // Constructor
65 SCF_general(const Molecule& molecule_,
66 const Molecule& extraCharges_,
67 const BasisInfoStruct & basisInfo_,
68 const IntegralInfo & integralInfo_,
69 const char* guessDmatFileName_,
70 const JK::Params& J_K_params_,
71 const Dft::GridParams& gridParams_,
72 const SCF::Options& scfopts,
74 ergo_real threshold_integrals_1el_input);
75
76 // Destructor
77 virtual ~SCF_general();
78
83 const char* guessDmatFileName;
89
90 //integral_prep_struct* integralPrep;
91
92 JK::ExchWeights CAM_params; // range-separated exchange parameters
93
94 // number of SCF cycle
96
97 // nuclearEnergy is nuclear repulsion energy plus contribution from external electric field.
99
102
103 ergo_real energy_2el_core; // only used when "core density matrix" is used
104 ergo_real energy_2el_valence; // only used when "core density matrix" is used
105 ergo_real energy_of_valence; // only used when "core density matrix" is used
106 ergo_real energy_reference; // only used when "core density matrix" is used
107
109
111
113
118
119 DIISManager* DIIS; // Must be initialized by restricted/unrestricted derived class.
120
122
124
126
128
129 virtual void initialize_matrices() = 0;
130 virtual void check_params() = 0;
131 virtual void get_starting_guess_density() = 0;
132 virtual void initialize_homo_lumo_limits() = 0;
133 virtual void write_matrices_to_file() = 0;
134 virtual void get_2e_part_and_energy() = 0;
135 virtual void output_sparsity_S_F_D(SCF_statistics & stats) = 0;
136 virtual void calculate_energy() = 0;
137 virtual void get_FDSminusSDF() = 0;
138 virtual void get_error_measure() = 0;
139 virtual void add_to_DIIS_list() = 0;
140 virtual void update_best_fock_so_far() = 0;
141 virtual void combine_old_fock_matrices(ergo_real stepLength) = 0;
143 virtual void clear_diis_list() = 0;
144 virtual void clear_error_matrices() = 0;
145 virtual void save_current_fock_as_fprev() = 0;
146 virtual void get_new_density_matrix() = 0;
147 virtual void write_density_to_file() = 0;
148 virtual void save_final_potential() = 0;
151 virtual void output_density_images() = 0;
152 virtual void write_diag_dens_to_file() = 0;
153 virtual void report_final_results() = 0;
154 virtual void save_density_as_prevdens() = 0;
155 virtual void update_subspace_diff() = 0;
156 virtual void disturb_fock_matrix(ergo_real subspaceError) = 0;
157 virtual void disturb_dens_matrix(ergo_real subspaceError) = 0;
158 virtual void do_spin_flip(int atomCount) = 0;
159 virtual void disturb_dens_matrix_exact(ergo_real subspaceError) = 0;
161 virtual void report_density_difference() = 0;
162 virtual void create_mtx_files_F(int const scfIter) = 0;
163 virtual void create_mtx_files_D(int const scfIter) = 0;
164 virtual void create_eigenvectors_files() const = 0;
165 virtual void create_gabedit_file() const = 0;
166 virtual void compute_dipole_moment() = 0;
167 virtual void do_mulliken_pop_stuff() = 0;
168 virtual void compute_gradient_fixeddens() = 0;
169};
170
171
172
173
174
175#endif
Routines for getting density matrix from a given Fock matrix.
Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
Code for setting up basis functions starting from shells.
Definition diis_general.h:48
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition GetDensFromFock.h:57
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
ergo_real energy_of_valence
Definition SCF_general.h:105
ergo_real curr_subspace_diff
Definition SCF_general.h:112
SCF_statistics * curr_cycle_stats
Definition SCF_general.h:123
virtual void create_mtx_files_F(int const scfIter)=0
void do_SCF_iterations()
Definition SCF_general.cc:531
symmMatrix H_core_Matrix
Definition SCF_general.h:117
virtual void disturb_dens_matrix_exact(ergo_real subspaceError)=0
virtual void save_final_potential()=0
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition SCF_general.cc:493
const char * guessDmatFileName
Definition SCF_general.h:83
virtual void get_error_measure()=0
virtual void report_density_difference()=0
virtual void update_best_fock_so_far()=0
virtual void write_density_to_file()=0
virtual void get_2e_part_and_energy()=0
virtual void output_density_images()=0
virtual void save_full_matrices_for_matlab()=0
virtual void create_gabedit_file() const =0
virtual void use_diis_to_get_new_fock_matrix()=0
virtual void write_matrices_to_file()=0
virtual void calculate_energy()=0
const BasisInfoStruct & basisInfo
Definition SCF_general.h:81
virtual void get_FDSminusSDF()=0
virtual void disturb_dens_matrix(ergo_real subspaceError)=0
void get_H_core_matrix(symmMatrix &H_core)
Definition SCF_general.cc:516
virtual void do_mulliken_pop_stuff()=0
symmMatrix S_symm
Definition SCF_general.h:114
void get_overlap_matrix(symmMatrix &S)
Definition SCF_general.cc:500
ergo_real threshold_integrals_1el
Definition SCF_general.h:88
virtual void disturb_fock_matrix(ergo_real subspaceError)=0
virtual void save_current_fock_as_fprev()=0
virtual void compute_gradient_fixeddens()=0
GetDensFromFock DensFromFock
Definition SCF_general.h:125
const JK::Params & J_K_params
Definition SCF_general.h:84
virtual void clear_error_matrices()=0
ergo_real energy
Definition SCF_general.h:101
virtual void compute_dipole_moment()=0
virtual void add_to_DIIS_list()=0
ergo_real energy_reference
Definition SCF_general.h:106
triangMatrix invCholFactor
Definition SCF_general.h:115
const Molecule & molecule
Definition SCF_general.h:79
int noOfElectrons
Definition SCF_general.h:121
const SCF::Options & scfopts
Definition SCF_general.h:86
virtual void combine_old_fock_matrices(ergo_real stepLength)=0
const Dft::GridParams & gridParams
Definition SCF_general.h:85
virtual void do_spin_flip(int atomCount)=0
virtual void get_starting_guess_density()=0
ergo_real nuclearEnergy
Definition SCF_general.h:98
virtual void initialize_matrices()=0
void get_energy(ergo_real &E, ergo_real &E_nuclear)
Definition SCF_general.cc:524
virtual ~SCF_general()
Definition SCF_general.cc:487
ergo_real energy_2el_valence
Definition SCF_general.h:104
virtual void output_expected_values_pos_operator()=0
virtual void check_params()=0
virtual void create_mtx_files_D(int const scfIter)=0
ergo_real electronicEntropyTerm
Definition SCF_general.h:108
ergo_real invCholFactor_euclnorm
Definition SCF_general.h:116
DIISManager * DIIS
Definition SCF_general.h:119
ergo_real energy_2el
Definition SCF_general.h:100
virtual void add_random_disturbance_to_starting_guess()=0
virtual void update_subspace_diff()=0
int SCF_step
Definition SCF_general.h:95
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)
Definition SCF_general.cc:81
const Molecule & extraCharges
Definition SCF_general.h:80
virtual void initialize_homo_lumo_limits()=0
JK::ExchWeights CAM_params
Definition SCF_general.h:92
virtual void get_new_density_matrix()=0
void get_invCholFactor_matrix(triangMatrix &invCholFactor_)
Definition SCF_general.cc:508
const IntegralInfo & integralInfo
Definition SCF_general.h:82
virtual void write_diag_dens_to_file()=0
const SCF::MatOptions & matOpts
Definition SCF_general.h:87
virtual void clear_diis_list()=0
virtual void output_sparsity_S_F_D(SCF_statistics &stats)=0
virtual void create_eigenvectors_files() const =0
ergo_real errorMeasure
Definition SCF_general.h:110
virtual void save_density_as_prevdens()=0
ergo_real energy_2el_core
Definition SCF_general.h:103
virtual void report_final_results()=0
Definition SCF_statistics.h:57
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
Streaming grid generator.
Parameters related to integral evaluation.
#define A
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
double ergo_real
Definition realtype.h:69
Code for classes containing various options related to self-consistent field (SCF) calculations.
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
Definition integral_info.h:148
Definition integrals_2el.h:45
An object respresenting the configuration of the matrix library.
Definition scf.h:276
Definition scf.h:53
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69
MatrixTriangular< real, matri > triangMatrix
Definition test_LanczosSeveralLargestEig.cc:70