ergo
SCF_general.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef SCF_GENERAL_HEADER
29 #define SCF_GENERAL_HEADER
30 
31 #include "molecule.h"
32 #include "basisinfo.h"
33 #include "integrals_2el.h"
34 #include "grid_stream.h"
35 #include "scf.h"
36 #include "densityfitting.h"
37 #include "diis_general.h"
38 #include "SCF_statistics.h"
39 
40 
42 {
43  public:
44 
45  // SCF convergence routine
46  void do_SCF_iterations();
47 
49  void get_invCholFactor_matrix(triangMatrix & invCholFactor_);
50  void get_H_core_matrix(symmMatrix & H_core);
51  void get_energy(ergo_real & E, ergo_real & E_nuclear);
52 
53  protected:
54  // Constructor
55  SCF_general(const Molecule& molecule_,
56  const Molecule& extraCharges_,
57  const BasisInfoStruct & basisInfo_,
58  const BasisInfoStruct & basisInfoDensFit_,
59  const IntegralInfo & integralInfo_,
60  const char* guessDmatFileName_,
61  const JK::Params& J_K_params_,
62  const Dft::GridParams& gridParams_,
63  const SCF::Options& scfopts,
64  const SCF::MatOptions& matOpts,
65  ergo_real threshold_integrals_1el_input);
66 
67  // Destructor
68  virtual ~SCF_general();
69 
75  const char* guessDmatFileName;
82 
83  //integral_prep_struct* integralPrep;
84 
85  JK::ExchWeights CAM_params; // range-separated exchange parameters
86 
87  // nuclearEnergy is nuclear repulsion energy plus contribution from external electric field.
89 
92 
94 
96 
98 
103 
104  DIISManager* DIIS; // Must be initialized by restricted/unrestricted derived class.
105 
107 
109 
111 
112  virtual void initialize_matrices() = 0;
113  virtual void check_params() = 0;
114  virtual void get_starting_guess_density() = 0;
115  virtual void initialize_homo_lumo_limits() = 0;
116  virtual void write_matrices_to_file() = 0;
117  virtual void get_2e_part_and_energy() = 0;
118  virtual void output_sparsity_S_F_D(SCF_statistics & stats) = 0;
119  virtual void calculate_energy() = 0;
120  virtual void get_FDSminusSDF() = 0;
121  virtual void get_error_measure() = 0;
122  virtual void add_to_DIIS_list() = 0;
123  virtual void update_best_fock_so_far() = 0;
124  virtual void combine_old_fock_matrices(ergo_real stepLength) = 0;
125  virtual void use_diis_to_get_new_fock_matrix() = 0;
126  virtual void clear_diis_list() = 0;
127  virtual void clear_error_matrices() = 0;
128  virtual void save_current_fock_as_fprev() = 0;
129  virtual void get_new_density_matrix() = 0;
130  virtual void write_density_to_file() = 0;
131  virtual void save_final_potential() = 0;
132  virtual void add_random_disturbance_to_starting_guess() = 0;
133  virtual void output_density_images() = 0;
134  virtual void output_csr_matrices_for_gao() = 0;
135  virtual void write_diag_dens_to_file() = 0;
136  virtual void report_final_results() = 0;
137  virtual void save_density_as_prevdens() = 0;
138  virtual void update_subspace_diff() = 0;
139  virtual void disturb_fock_matrix(ergo_real subspaceError) = 0;
140  virtual void disturb_dens_matrix(ergo_real subspaceError) = 0;
141  virtual void do_spin_flip(int atomCount) = 0;
142  virtual void disturb_dens_matrix_exact(ergo_real subspaceError) = 0;
143  virtual void save_full_matrices_for_matlab() = 0;
144  virtual void report_density_difference() = 0;
145  virtual void create_mtx_files_F(int const scfIter) = 0;
146  virtual void create_mtx_files_D(int const scfIter) = 0;
147  virtual void create_homo_eigvec_file() const = 0;
148  virtual void create_lumo_eigvec_file() const = 0;
149  virtual void create_gabedit_file() const = 0;
150  virtual void compute_dipole_moment() = 0;
151  virtual void do_mulliken_pop_stuff() = 0;
152  virtual void compute_gradient_fixeddens() = 0;
153 };
154 
155 
156 
157 
158 
159 #endif
virtual void update_best_fock_so_far()=0
#define A
JK::ExchWeights CAM_params
Definition: SCF_general.h:85
void get_invCholFactor_matrix(triangMatrix &invCholFactor_)
Definition: SCF_general.cc:347
double ergo_real
Definition: realtype.h:53
virtual void report_density_difference()=0
virtual void calculate_energy()=0
A structure describing the grid settings.
Definition: grid_params.h:49
ergo_real nuclearEnergy
Definition: SCF_general.h:88
virtual void create_lumo_eigvec_file() const =0
Streaming grid generator.
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const BasisInfoStruct &basisInfoDensFit_, 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:42
virtual void output_csr_matrices_for_gao()=0
virtual void disturb_dens_matrix(ergo_real subspaceError)=0
virtual void create_homo_eigvec_file() const =0
const BasisInfoStruct & basisInfoDensFit
Definition: SCF_general.h:73
int noOfElectrons
Definition: SCF_general.h:106
virtual void get_new_density_matrix()=0
void do_SCF_iterations()
Definition: SCF_general.cc:370
ergo_real threshold_integrals_1el
Definition: SCF_general.h:80
Definition: integrals_2el.h:36
const SCF::MatOptions & matOpts
Definition: SCF_general.h:79
virtual void output_density_images()=0
Definition: SCF_statistics.h:47
ergo_real invCholFactor_euclnorm
Definition: SCF_general.h:101
void get_overlap_matrix(symmMatrix &S)
Definition: SCF_general.cc:339
void get_H_core_matrix(symmMatrix &H_core)
Definition: SCF_general.cc:355
virtual void output_sparsity_S_F_D(SCF_statistics &stats)=0
const SCF::Options & scfopts
Definition: SCF_general.h:78
triangMatrix invCholFactor
Definition: SCF_general.h:100
const JK::Params & J_K_params
Definition: SCF_general.h:76
virtual void save_density_as_prevdens()=0
virtual void save_current_fock_as_fprev()=0
virtual void write_density_to_file()=0
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
virtual void combine_old_fock_matrices(ergo_real stepLength)=0
virtual void get_error_measure()=0
Definition: SCF_general.h:41
virtual void initialize_homo_lumo_limits()=0
virtual void disturb_dens_matrix_exact(ergo_real subspaceError)=0
Definition: densityfitting.h:37
symmMatrix S_symm
Definition: SCF_general.h:99
virtual void check_params()=0
virtual void clear_error_matrices()=0
Definition: integral_info.h:120
virtual void do_spin_flip(int atomCount)=0
ergo_real energy_2el
Definition: SCF_general.h:90
ergo_real electronicEntropyTerm
Definition: SCF_general.h:93
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
DensfitData * densfit_data
Definition: SCF_general.h:81
virtual void write_diag_dens_to_file()=0
const IntegralInfo & integralInfo
Definition: SCF_general.h:74
void get_energy(ergo_real &E, ergo_real &E_nuclear)
Definition: SCF_general.cc:363
virtual void create_mtx_files_F(int const scfIter)=0
const BasisInfoStruct & basisInfo
Definition: SCF_general.h:72
virtual void update_subspace_diff()=0
symmMatrix H_core_Matrix
Definition: SCF_general.h:102
virtual void save_full_matrices_for_matlab()=0
virtual void report_final_results()=0
const Molecule & extraCharges
Definition: SCF_general.h:71
ergo_real errorMeasure
Definition: SCF_general.h:95
SCF_statistics * curr_cycle_stats
Definition: SCF_general.h:108
ergo_real GetEuclideanNormOfMatrix(const symmMatrix &A)
Definition: SCF_general.cc:332
virtual void write_matrices_to_file()=0
virtual void create_mtx_files_D(int const scfIter)=0
Definition: basisinfo.h:111
Definition: scf.h:43
const Molecule & molecule
Definition: SCF_general.h:70
virtual void get_starting_guess_density()=0
virtual void initialize_matrices()=0
virtual ~SCF_general()
Definition: SCF_general.cc:326
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:97
virtual void get_FDSminusSDF()=0
virtual void compute_gradient_fixeddens()=0
Definition: diis_general.h:36
const char * guessDmatFileName
Definition: SCF_general.h:75
ergo_real energy
Definition: SCF_general.h:91
virtual void get_2e_part_and_energy()=0
An object respresenting the configuration of the matrix library.
Definition: scf.h:225
virtual void compute_dipole_moment()=0
virtual void add_random_disturbance_to_starting_guess()=0
virtual void add_to_DIIS_list()=0
const Dft::GridParams & gridParams
Definition: SCF_general.h:77
DIISManager * DIIS
Definition: SCF_general.h:104
virtual void create_gabedit_file() const =0
virtual void use_diis_to_get_new_fock_matrix()=0
virtual void disturb_fock_matrix(ergo_real subspaceError)=0