159 method_and_basis_set(
"N/A"),
160 electric_field(0,0,0),
161 electronic_temperature(0),
162 sparse_threshold_for_S(1e-9),
163 sparse_threshold_for_Z(1e-8),
164 convergence_threshold(2e-7),
165 step_length_giveup(0.00005),
166 step_length_start(0.4),
167 puri_eig_acc_factor_for_guess(1e-2),
168 purification_conv_limit(0.1),
169 create_checkpoints(0),
170 checkpoint_IDstr(
""),
171 purification_eigvalue_err_limit(1e-8),
172 purification_subspace_err_limit(1e-6),
173 purification_with_acceleration(0),
174 use_new_stopping_criterion(1),
175 gap_expected_lower_bound(0.05),
178 cht_leavesSizeMax(1024),
180 subspace_factor_fock(0.1),
181 subspace_factor_dens(0.1),
182 use_artificial_subspace_disturbances(0),
183 no_of_threads_for_V(1),
184 box_size_for_V_and_T(6.5),
185 purification_maxmul(100),
186 purification_create_m_files(0),
187 purification_ignore_failure(0),
188 purification_use_rand_perturbation_for_alleigsint(0),
190 use_simple_starting_guess(0),
191 use_diag_guess_from_file(0),
192 write_diag_dens_to_file(0),
193 starting_guess_disturbance(0.0),
194 sg_disturb_specific_elements(0),
195 shift_using_prev_density_matrix(0.0),
197 use_simple_dense_H_core(0),
198 break_on_energy_increase(0),
200 force_unrestricted(0),
201 spin_flip_atom_count(0),
202 starting_guess_spin_diff(0),
203 max_no_of_diis_matrices(10),
204 max_restart_count(2),
205 no_of_impr_req_for_diis(4),
207 do_f_thresh_verification(0),
208 output_statistics_mfiles(0),
209 no_of_careful_first_scf_steps(0),
210 do_report_density_diff(1),
211 error_maxabs_for_diis(0.5),
212 min_number_of_iterations(),
213 max_number_of_iterations(),
214 output_density_at_every_step(1),
215 output_expected_values_pos_operator(0),
216 output_density_images(0),
217 output_density_images_only(0),
218 write_guess_density_only(0),
219 compute_core_density(0),
220 no_of_core_electrons(0),
221 output_density_images_boxwidth(0.5),
223 save_final_potential(0),
224 use_diagonalization(0),
225 use_diag_on_error(1),
226 use_diag_on_error_guess(1),
227 store_all_eigenvalues_to_file(0),
228 try_eigv_on_next_iteration_if_fail(0),
229 puri_compute_eigv_in_each_iteration(0),
230 run_shift_and_square_method_on_F(0),
231 save_permuted_F_matrix_in_bin(0),
232 write_overlap_matrix(0),
233 save_full_matrices_for_matlab(0),
234 analyze_result_after_scf(0),
238 scan_do_invcholfactor_transf(1),
239 scan_no_of_steps(16),
240 scan_start_thresh(1e-9),
242 create_mtx_file_S(0),
243 create_mtx_file_H_core(0),
244 create_mtx_files_F(0),
245 create_mtx_files_D(0),
246 create_mtx_files_dipole(0),
247 create_mtx_files_S_and_quit(0),
248 create_2el_integral_m_file(0),
249 create_basis_func_coord_file(0),
250 use_prev_vector_as_initial_guess(0),
251 output_homo_and_lumo_eigenvectors(0),
252 eigenvectors_method(
"square"),
253 eigenvectors_iterative_method(
"lanczos"),
255 eigensolver_maxiter(200),
256 output_mulliken_pop(0),
257 compute_gradient_fixeddens(0),
258 verify_gradient_fixeddens(0)
260 memset(disturbedElementIndexVector, 0,
261 sizeof(disturbedElementIndexVector));
285 sparse_threshold(1e-8),
286 threshold_inch(1e-10),
287 sparse_matrix_block_size(32),
288 sparse_matrix_block_factor_3(8),
289 sparse_matrix_block_factor_2(8),
290 sparse_matrix_block_factor_1(32),
295 no_of_buffers_per_allocator(20000),
296 use_allocator_manager(1)
int purification_with_acceleration
Definition: scf.h:69
static Treal getMachineEpsilon()
Definition: matInclude.h:147
int min_number_of_iterations
Definition: scf.h:109
int use_simple_dense_H_core
Definition: scf.h:94
int output_density_images_only
Definition: scf.h:114
int purification_create_m_files
Definition: scf.h:82
int max_no_of_diis_matrices
Definition: scf.h:100
ergo_real subspace_factor_dens
Definition: scf.h:77
double ergo_real
Definition: realtype.h:69
int do_acc_scan_Vxc
Definition: scf.h:134
int no_of_impr_req_for_diis
Definition: scf.h:102
int create_mtx_file_S
Definition: scf.h:139
int compute_core_density
Definition: scf.h:116
int create_mtx_file_H_core
Definition: scf.h:140
int store_all_eigenvalues_to_file
Definition: scf.h:124
OutputOptions()
Definition: scf.h:306
ergo_real sparse_threshold_for_Z
Definition: scf.h:59
static const int DISTURB_ELEMENT_MAX_COUNT
Definition: scf.h:51
ergo_real error_maxabs_for_diis
Definition: scf.h:108
std::vector< int > inversePermutationHML
Definition: scf.h:271
ergo_real starting_guess_disturbance
Definition: scf.h:89
int do_f_thresh_verification
Definition: scf.h:104
int use_diis_always
Definition: scf.h:103
int no_of_careful_first_scf_steps
Definition: scf.h:106
ergo_real gap_expected_lower_bound
Definition: scf.h:71
std::vector< int > permutationHML
Definition: scf.h:270
int do_acc_scan_K
Definition: scf.h:133
int use_new_stopping_criterion
Definition: scf.h:70
int no_of_threads_for_V
Definition: scf.h:79
int sparse_matrix_block_factor_2
Definition: scf.h:277
A representation of Vector or point in cartesian space.
Definition: molecule.h:60
int no_of_core_electrons
Definition: scf.h:117
int create_checkpoints
Definition: scf.h:65
int try_eigv_on_next_iteration_if_fail
Definition: scf.h:125
ergo_real box_size_for_V_and_T
Definition: scf.h:80
int write_diag_dens_to_file
Definition: scf.h:88
int run_shift_and_square_method_on_F
Definition: scf.h:127
ergo_real puri_eig_acc_factor_for_guess
Definition: scf.h:63
ergo_real scan_step_factor
Definition: scf.h:138
int sparse_matrix_block_factor_3
Definition: scf.h:276
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...
Definition: allocate.cc:39
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
ergo_real step_length_giveup
Definition: scf.h:61
int create_mtx_files_S_and_quit
Definition: scf.h:144
ergo_real purification_conv_limit
Definition: scf.h:64
int disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]
Definition: scf.h:91
~MatOptions()
Definition: scf.h:298
mat::normType purification_truncation_norm
Definition: scf.h:72
int max_number_of_iterations
Definition: scf.h:110
int create_basis_func_coord_file
Definition: scf.h:146
int force_unrestricted
use an unrestricted det.
Definition: scf.h:97
ergo_real purification_subspace_err_limit
Definition: scf.h:68
int scan_do_invcholfactor_transf
Definition: scf.h:135
int save_final_potential
Definition: scf.h:120
ergo_real step_length_start
Definition: scf.h:62
int use_artificial_subspace_disturbances
Definition: scf.h:78
int write_overlap_matrix
Definition: scf.h:129
int create_mtx_files_dipole
Definition: scf.h:143
int save_full_matrices_for_matlab
Definition: scf.h:130
Vector3D electric_field
Definition: scf.h:56
int parallelLevel
Definition: scf.h:280
int puri_compute_eigv_in_each_iteration
Definition: scf.h:126
int use_diagonalization
Definition: scf.h:121
int output_expected_values_pos_operator
Definition: scf.h:112
std::string calculation_identifier
Definition: scf.h:54
int force_restricted
use a restricted determinant for open shell.
Definition: scf.h:96
int cht_leavesSizeMax
Definition: scf.h:74
ergo_real threshold_inch
Truncation threshold in INCH function.
Definition: scf.h:274
int create_mtx_files_F
Definition: scf.h:141
int purification_use_rand_perturbation_for_alleigsint
Definition: scf.h:84
ergo_real eigensolver_accuracy
Definition: scf.h:151
std::string eigenvectors_method
Definition: scf.h:149
int skip_H_core
Definition: scf.h:93
ergo_real sparse_threshold
threshold value for sparse matrix truncation.
Definition: scf.h:272
int eigensolver_maxiter
Definition: scf.h:152
Options()
Initializes all the fields to sane values.
Definition: scf.h:158
int verify_gradient_fixeddens
Definition: scf.h:155
int no_of_buffers_per_allocator
Definition: scf.h:281
int use_diag_on_error_guess
Definition: scf.h:123
int output_statistics_mfiles
Definition: scf.h:105
int starting_guess_spin_diff
Definition: scf.h:99
int sparse_matrix_block_size
Definition: scf.h:275
Definition: matInclude.h:139
int do_acc_scan_J
Definition: scf.h:132
int analyze_result_after_scf
Definition: scf.h:131
MatOptions()
Definition: scf.h:284
ergo_real purification_eigvalue_err_limit
Definition: scf.h:67
int output_mulliken_pop
Definition: scf.h:153
int output_density_at_every_step
Definition: scf.h:111
int break_on_energy_increase
Definition: scf.h:95
int use_allocator_manager
Definition: scf.h:282
int image_view_axis
Definition: scf.h:119
ergo_real scan_start_thresh
Definition: scf.h:137
Definition: basisinfo.h:112
int use_prev_vector_as_initial_guess
Definition: scf.h:147
std::string eigenvectors_iterative_method
Definition: scf.h:150
int use_dft
Definition: scf.h:85
int sg_disturb_specific_elements
Definition: scf.h:90
int threads
Definition: scf.h:279
int scan_no_of_steps
Definition: scf.h:136
Header file with typedefs for matrix and vector types.
int save_permuted_F_matrix_in_bin
Definition: scf.h:128
ergo_real electronic_temperature
Definition: scf.h:57
int output_homo_and_lumo_eigenvectors
Definition: scf.h:148
int purification_maxmul
Definition: scf.h:81
std::string checkpoint_IDstr
Definition: scf.h:66
ergo_real output_density_images_boxwidth
Definition: scf.h:118
std::string method_and_basis_set
Definition: scf.h:55
int use_simple_starting_guess
Definition: scf.h:86
ergo_real shift_using_prev_density_matrix
Definition: scf.h:92
int max_restart_count
Definition: scf.h:101
int purification_ignore_failure
Definition: scf.h:83
ergo_real sparse_threshold_for_S
Definition: scf.h:58
int use_diag_on_error
Definition: scf.h:122
int create_2el_integral_m_file
Definition: scf.h:145
int write_guess_density_only
Definition: scf.h:115
mat::normType purification_stop_crit_norm
Definition: scf.h:73
int output_density_images
Definition: scf.h:113
int sparse_matrix_block_factor_1
Definition: scf.h:278
ergo_real subspace_factor_fock
Definition: scf.h:76
int cht_blocksize
Definition: scf.h:75
An object respresenting the configuration of the matrix library.
Definition: scf.h:268
int use_diag_guess_from_file
Definition: scf.h:87
Parameters related to integral evaluation.
int spin_flip_atom_count
Definition: scf.h:98
int create_mtx_files_D
Definition: scf.h:142
int do_report_density_diff
Definition: scf.h:107
Treal template_blas_sqrt(Treal x)
mat::SizesAndBlocks size_block_info
Definition: scf.h:269
int compute_gradient_fixeddens
Definition: scf.h:154
normType
Definition: matInclude.h:139
ergo_real convergence_threshold
Definition: scf.h:60