141 method_and_basis_set(
"N/A"),
142 electric_field(0,0,0),
143 electronic_temperature(0),
144 sparse_threshold_for_S(1e-9),
145 sparse_threshold_for_Z(1e-8),
146 convergence_threshold(2e-7),
147 step_length_giveup(0.00005),
148 step_length_start(0.4),
149 puri_eig_acc_factor_for_guess(1e-2),
150 purification_conv_limit(0.1),
151 purification_eigvalue_err_limit(1e-8),
152 purification_subspace_err_limit(1e-6),
153 gap_expected_lower_bound(0.05),
155 subspace_factor_fock(0.1),
156 subspace_factor_dens(0.1),
157 use_artificial_subspace_disturbances(0),
158 no_of_threads_for_V(1),
159 purification_maxmul(100),
160 purification_create_m_files(0),
161 purification_ignore_failure(0),
162 purification_use_rand_perturbation_for_alleigsint(0),
164 use_simple_starting_guess(0),
165 use_diag_guess_from_file(0),
166 write_diag_dens_to_file(0),
167 starting_guess_disturbance(0.0),
168 sg_disturb_specific_elements(0),
169 shift_using_prev_density_matrix(0.0),
171 use_simple_dense_H_core(0),
172 break_on_energy_increase(0),
174 force_unrestricted(0),
175 spin_flip_atom_count(0),
176 starting_guess_spin_diff(0),
177 max_no_of_diis_matrices(10),
178 max_restart_count(2),
179 no_of_impr_req_for_diis(4),
181 do_f_thresh_verification(0),
182 do_comparison_to_simple_purification(0),
183 do_puri_mmul_tests(0),
184 output_statistics_mfiles(0),
185 do_sparsity_investigation(0),
186 do_sparsity_investigation_reppuri(0),
187 sparsity_plots_resolution_r(100),
188 sparsity_plots_resolution_m(100),
189 no_of_careful_first_scf_steps(0),
190 do_report_density_diff(1),
191 error_maxabs_for_diis(0.5),
192 min_number_of_iterations(),
193 max_number_of_iterations(),
194 output_density_at_every_step(1),
195 output_csr_matrices_for_gao(0),
196 output_density_images(0),
197 output_density_images_only(0),
198 write_guess_density_only(0),
199 compute_core_density(0),
200 no_of_core_electrons(0),
201 output_density_images_boxwidth(0.5),
203 save_final_potential(0),
204 use_diagonalization(0),
205 use_diag_on_error(1),
206 use_diag_on_error_guess(1),
207 write_overlap_matrix(0),
208 save_full_matrices_for_matlab(0),
209 analyze_result_after_scf(0),
213 scan_do_invcholfactor_transf(1),
214 scan_no_of_steps(16),
215 scan_start_thresh(1e-9),
217 create_mtx_file_S(0),
218 create_mtx_file_H_core(0),
219 create_mtx_files_F(0),
220 create_mtx_files_D(0),
221 create_mtx_files_dipole(0),
222 create_2el_integral_m_file(0),
223 create_basis_func_coord_file(0),
224 output_homo_and_lumo_eigenvectors(0),
225 output_mulliken_pop(0),
226 compute_gradient_fixeddens(0),
227 verify_gradient_fixeddens(0),
228 use_stochastic_orbs(0),
229 stochastic_orbs_no_of_vectors(100),
230 stochastic_orbs_use_unit_vectors(0),
231 stochastic_orbs_rand_param(1)
233 memset(disturbedElementIndexVector, 0,
234 sizeof(disturbedElementIndexVector));
257 sparse_threshold(1e-8),
259 sparse_matrix_block_size(32),
260 sparse_matrix_block_factor_3(8),
261 sparse_matrix_block_factor_2(8),
262 sparse_matrix_block_factor_1(32),
267 no_of_buffers_per_allocator(20000)
int min_number_of_iterations
Definition: scf.h:97
int use_simple_dense_H_core
Definition: scf.h:76
int output_density_images_only
Definition: scf.h:102
int sparsity_plots_resolution_m
Definition: scf.h:93
int purification_create_m_files
Definition: scf.h:64
int max_no_of_diis_matrices
Definition: scf.h:82
ergo_real subspace_factor_dens
Definition: scf.h:60
double ergo_real
Definition: realtype.h:53
int do_acc_scan_Vxc
Definition: scf.h:117
int no_of_impr_req_for_diis
Definition: scf.h:84
int create_mtx_file_S
Definition: scf.h:122
int compute_core_density
Definition: scf.h:104
int create_mtx_file_H_core
Definition: scf.h:123
OutputOptions()
Definition: scf.h:277
ergo_real sparse_threshold_for_Z
Definition: scf.h:49
static const int DISTURB_ELEMENT_MAX_COUNT
Definition: scf.h:41
ergo_real error_maxabs_for_diis
Definition: scf.h:96
std::vector< int > inversePermutationHML
Definition: scf.h:244
ergo_real starting_guess_disturbance
Definition: scf.h:71
int do_f_thresh_verification
Definition: scf.h:86
int use_diis_always
Definition: scf.h:85
int output_csr_matrices_for_gao
Definition: scf.h:100
int no_of_careful_first_scf_steps
Definition: scf.h:94
ergo_real gap_expected_lower_bound
Definition: scf.h:57
std::vector< int > permutationHML
Definition: scf.h:243
int do_acc_scan_K
Definition: scf.h:116
int no_of_threads_for_V
Definition: scf.h:62
int sparse_matrix_block_factor_2
Definition: scf.h:250
A representation of Vector or point in cartesian space.
Definition: molecule.h:49
int no_of_core_electrons
Definition: scf.h:105
int do_puri_mmul_tests
Definition: scf.h:88
int stochastic_orbs_use_unit_vectors
Definition: scf.h:136
int write_diag_dens_to_file
Definition: scf.h:70
ergo_real puri_eig_acc_factor_for_guess
Definition: scf.h:53
ergo_real scan_step_factor
Definition: scf.h:121
int sparse_matrix_block_factor_3
Definition: scf.h:249
Definition: allocate.cc:30
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:37
int do_comparison_to_simple_purification
Definition: scf.h:87
ergo_real step_length_giveup
Definition: scf.h:51
ergo_real purification_conv_limit
Definition: scf.h:54
int use_stochastic_orbs
Definition: scf.h:134
int disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]
Definition: scf.h:73
~MatOptions()
Definition: scf.h:269
mat::normType purification_truncation_norm
Definition: scf.h:58
int max_number_of_iterations
Definition: scf.h:98
int create_basis_func_coord_file
Definition: scf.h:128
int force_unrestricted
use an unrestricted det.
Definition: scf.h:79
ergo_real purification_subspace_err_limit
Definition: scf.h:56
int scan_do_invcholfactor_transf
Definition: scf.h:118
int save_final_potential
Definition: scf.h:108
ergo_real step_length_start
Definition: scf.h:52
int use_artificial_subspace_disturbances
Definition: scf.h:61
int write_overlap_matrix
Definition: scf.h:112
int create_mtx_files_dipole
Definition: scf.h:126
int do_sparsity_investigation
Definition: scf.h:90
int save_full_matrices_for_matlab
Definition: scf.h:113
Vector3D electric_field
Definition: scf.h:46
int parallelLevel
Definition: scf.h:253
Definition: matInclude.h:135
int use_diagonalization
Definition: scf.h:109
int do_sparsity_investigation_reppuri
Definition: scf.h:91
std::string calculation_identifier
Definition: scf.h:44
int force_restricted
use a restricted determinant for open shell.
Definition: scf.h:78
ergo_real threshold_inch
Truncation threshold in INCH function.
Definition: scf.h:247
int create_mtx_files_F
Definition: scf.h:124
int purification_use_rand_perturbation_for_alleigsint
Definition: scf.h:66
int skip_H_core
Definition: scf.h:75
ergo_real sparse_threshold
threshold value for sparse matrix truncation.
Definition: scf.h:245
int stochastic_orbs_rand_param
Definition: scf.h:137
Options()
Initializes all the fields to sane values.
Definition: scf.h:140
int verify_gradient_fixeddens
Definition: scf.h:132
int no_of_buffers_per_allocator
Definition: scf.h:254
int stochastic_orbs_no_of_vectors
Definition: scf.h:135
int use_diag_on_error_guess
Definition: scf.h:111
int output_statistics_mfiles
Definition: scf.h:89
int starting_guess_spin_diff
Definition: scf.h:81
int sparse_matrix_block_size
Definition: scf.h:248
int do_acc_scan_J
Definition: scf.h:115
int analyze_result_after_scf
Definition: scf.h:114
MatOptions()
Definition: scf.h:256
ergo_real purification_eigvalue_err_limit
Definition: scf.h:55
int output_mulliken_pop
Definition: scf.h:130
int output_density_at_every_step
Definition: scf.h:99
int break_on_energy_increase
Definition: scf.h:77
int image_view_axis
Definition: scf.h:107
ergo_real scan_start_thresh
Definition: scf.h:120
Definition: basisinfo.h:111
int use_dft
Definition: scf.h:67
int sg_disturb_specific_elements
Definition: scf.h:72
int threads
Definition: scf.h:252
int scan_no_of_steps
Definition: scf.h:119
Header file with typedefs for matrix and vector types.
ergo_real electronic_temperature
Definition: scf.h:47
int output_homo_and_lumo_eigenvectors
Definition: scf.h:129
int purification_maxmul
Definition: scf.h:63
ergo_real output_density_images_boxwidth
Definition: scf.h:106
std::string method_and_basis_set
Definition: scf.h:45
int use_simple_starting_guess
Definition: scf.h:68
ergo_real shift_using_prev_density_matrix
Definition: scf.h:74
int max_restart_count
Definition: scf.h:83
int purification_ignore_failure
Definition: scf.h:65
ergo_real sparse_threshold_for_S
Definition: scf.h:48
int use_diag_on_error
Definition: scf.h:110
int create_2el_integral_m_file
Definition: scf.h:127
int write_guess_density_only
Definition: scf.h:103
int output_density_images
Definition: scf.h:101
int sparse_matrix_block_factor_1
Definition: scf.h:251
ergo_real subspace_factor_fock
Definition: scf.h:59
An object respresenting the configuration of the matrix library.
Definition: scf.h:241
int sparsity_plots_resolution_r
Definition: scf.h:92
int use_diag_guess_from_file
Definition: scf.h:69
int spin_flip_atom_count
Definition: scf.h:80
int create_mtx_files_D
Definition: scf.h:125
int do_report_density_diff
Definition: scf.h:95
mat::SizesAndBlocks size_block_info
Definition: scf.h:242
int compute_gradient_fixeddens
Definition: scf.h:131
normType
Definition: matInclude.h:135
ergo_real convergence_threshold
Definition: scf.h:50