ergo
SCF_general.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 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 
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,
73  const SCF::MatOptions& matOpts,
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
95  int SCF_step;
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;
142  virtual void use_diis_to_get_new_fock_matrix() = 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;
149  virtual void add_random_disturbance_to_starting_guess() = 0;
150  virtual void output_expected_values_pos_operator() = 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;
160  virtual void save_full_matrices_for_matlab() = 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
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:56
virtual void update_best_fock_so_far()=0
#define A
JK::ExchWeights CAM_params
Definition: SCF_general.h:92
void get_invCholFactor_matrix(triangMatrix &invCholFactor_)
Definition: SCF_general.cc:502
double ergo_real
Definition: realtype.h:69
virtual void report_density_difference()=0
GetDensFromFock DensFromFock
Definition: SCF_general.h:125
virtual void calculate_energy()=0
A structure describing the grid settings.
Definition: grid_params.h:59
ergo_real nuclearEnergy
Definition: SCF_general.h:98
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
Streaming grid generator.
virtual void disturb_dens_matrix(ergo_real subspaceError)=0
int noOfElectrons
Definition: SCF_general.h:121
ergo_real energy_of_valence
Definition: SCF_general.h:105
virtual void get_new_density_matrix()=0
void do_SCF_iterations()
Definition: SCF_general.cc:525
ergo_real threshold_integrals_1el
Definition: SCF_general.h:88
Definition: integrals_2el.h:44
const SCF::MatOptions & matOpts
Definition: SCF_general.h:87
virtual void output_density_images()=0
Definition: SCF_statistics.h:57
ergo_real invCholFactor_euclnorm
Definition: SCF_general.h:116
void get_overlap_matrix(symmMatrix &S)
Definition: SCF_general.cc:494
void get_H_core_matrix(symmMatrix &H_core)
Definition: SCF_general.cc:510
virtual void output_sparsity_S_F_D(SCF_statistics &stats)=0
const SCF::Options & scfopts
Definition: SCF_general.h:86
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
triangMatrix invCholFactor
Definition: SCF_general.h:115
const JK::Params & J_K_params
Definition: SCF_general.h:84
virtual void save_density_as_prevdens()=0
virtual void save_current_fock_as_fprev()=0
Code for setting up basis functions starting from shells.
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
virtual void write_density_to_file()=0
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
virtual void combine_old_fock_matrices(ergo_real stepLength)=0
virtual void get_error_measure()=0
int SCF_step
Definition: SCF_general.h:95
Definition: SCF_general.h:51
virtual void initialize_homo_lumo_limits()=0
virtual void disturb_dens_matrix_exact(ergo_real subspaceError)=0
symmMatrix S_symm
Definition: SCF_general.h:114
virtual void check_params()=0
virtual void clear_error_matrices()=0
Definition: integral_info.h:147
virtual void do_spin_flip(int atomCount)=0
ergo_real energy_2el
Definition: SCF_general.h:100
ergo_real electronicEntropyTerm
Definition: SCF_general.h:108
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
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
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
virtual void write_diag_dens_to_file()=0
const IntegralInfo & integralInfo
Definition: SCF_general.h:82
void get_energy(ergo_real &E, ergo_real &E_nuclear)
Definition: SCF_general.cc:518
virtual void create_mtx_files_F(int const scfIter)=0
const BasisInfoStruct & basisInfo
Definition: SCF_general.h:81
Code for classes containing various options related to self-consistent field (SCF) calculations...
virtual void update_subspace_diff()=0
virtual void create_eigenvectors_files() const =0
ergo_real energy_reference
Definition: SCF_general.h:106
symmMatrix H_core_Matrix
Definition: SCF_general.h:117
virtual void save_full_matrices_for_matlab()=0
virtual void report_final_results()=0
const Molecule & extraCharges
Definition: SCF_general.h:80
ergo_real errorMeasure
Definition: SCF_general.h:110
SCF_statistics * curr_cycle_stats
Definition: SCF_general.h:123
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition: SCF_general.cc:487
virtual void write_matrices_to_file()=0
virtual void create_mtx_files_D(int const scfIter)=0
Definition: basisinfo.h:112
Definition: scf.h:53
const Molecule & molecule
Definition: SCF_general.h:79
virtual void get_starting_guess_density()=0
virtual void initialize_matrices()=0
virtual ~SCF_general()
Definition: SCF_general.cc:481
virtual void save_final_potential()=0
virtual void do_mulliken_pop_stuff()=0
virtual void clear_diis_list()=0
ergo_real curr_subspace_diff
Definition: SCF_general.h:112
ergo_real energy_2el_valence
Definition: SCF_general.h:104
virtual void get_FDSminusSDF()=0
virtual void compute_gradient_fixeddens()=0
Definition: diis_general.h:47
const char * guessDmatFileName
Definition: SCF_general.h:83
ergo_real energy
Definition: SCF_general.h:101
virtual void get_2e_part_and_energy()=0
An object respresenting the configuration of the matrix library.
Definition: scf.h:268
virtual void compute_dipole_moment()=0
virtual void add_random_disturbance_to_starting_guess()=0
ergo_real energy_2el_core
Definition: SCF_general.h:103
virtual void add_to_DIIS_list()=0
Parameters related to integral evaluation.
const Dft::GridParams & gridParams
Definition: SCF_general.h:85
DIISManager * DIIS
Definition: SCF_general.h:119
virtual void output_expected_values_pos_operator()=0
virtual void create_gabedit_file() const =0
Class for keeping timings and other statistics related to self-consistent field (SCF) procedure...
virtual void use_diis_to_get_new_fock_matrix()=0
virtual void disturb_fock_matrix(ergo_real subspaceError)=0
Routines for getting density matrix from a given Fock matrix.