132 method_and_basis_set(
"N/A"),
133 electric_field(0,0,0),
134 electronic_temperature(0),
135 sparse_threshold_for_S(1e-9),
136 sparse_threshold_for_Z(1e-8),
137 convergence_threshold(2e-7),
138 step_length_giveup(0.00005),
139 step_length_start(0.4),
140 puri_eig_acc_factor_for_guess(1e-2),
141 purification_conv_limit(0.1),
142 purification_eigvalue_err_limit(1e-8),
143 purification_subspace_err_limit(1e-6),
144 gap_expected_lower_bound(0.05),
146 subspace_factor_fock(0.1),
147 subspace_factor_dens(0.1),
148 use_artificial_subspace_disturbances(0),
149 no_of_threads_for_V(1),
150 purification_maxmul(100),
151 purification_create_m_files(0),
152 purification_ignore_failure(0),
153 purification_use_rand_perturbation_for_alleigsint(0),
155 use_simple_starting_guess(0),
156 use_diag_guess_from_file(0),
157 write_diag_dens_to_file(0),
158 starting_guess_disturbance(0.0),
159 sg_disturb_specific_elements(0),
160 shift_using_prev_density_matrix(0.0),
162 use_simple_dense_H_core(0),
163 break_on_energy_increase(0),
165 force_unrestricted(0),
166 spin_flip_atom_count(0),
167 starting_guess_spin_diff(0),
168 max_no_of_diis_matrices(10),
169 max_restart_count(2),
170 no_of_impr_req_for_diis(4),
172 do_f_thresh_verification(0),
173 do_comparison_to_simple_purification(0),
174 do_puri_mmul_tests(0),
175 output_statistics_mfiles(0),
176 do_sparsity_investigation(0),
177 do_sparsity_investigation_reppuri(0),
178 sparsity_plots_resolution_r(100),
179 sparsity_plots_resolution_m(100),
180 no_of_careful_first_scf_steps(0),
181 do_report_density_diff(1),
182 error_maxabs_for_diis(0.5),
183 min_number_of_iterations(),
184 max_number_of_iterations(),
185 output_density_at_every_step(1),
186 output_csr_matrices_for_gao(0),
187 output_density_images(0),
188 output_density_images_only(0),
189 write_guess_density_only(0),
190 output_density_images_boxwidth(0.5),
192 save_final_potential(0),
193 use_diagonalization(0),
194 use_diag_on_error(1),
195 use_diag_on_error_guess(1),
196 write_overlap_matrix(0),
197 save_full_matrices_for_matlab(0),
198 analyze_result_after_scf(0),
202 scan_do_invcholfactor_transf(1),
203 scan_no_of_steps(16),
204 scan_start_thresh(1e-9),
206 create_mtx_file_S(0),
207 create_mtx_file_H_core(0),
208 create_mtx_files_F(0),
209 create_mtx_files_D(0),
210 create_mtx_files_dipole(0),
211 create_2el_integral_m_file(0),
212 create_basis_func_coord_file(0),
213 output_homo_and_lumo_eigenvectors(0),
214 output_mulliken_pop(0),
215 compute_gradient_fixeddens(0)
217 memset(disturbedElementIndexVector, 0,
218 sizeof(disturbedElementIndexVector));
241 sparse_threshold(1e-8),
243 sparse_matrix_block_size(32),
244 sparse_matrix_block_factor_3(8),
245 sparse_matrix_block_factor_2(8),
246 sparse_matrix_block_factor_1(32),
251 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:115
int no_of_impr_req_for_diis
Definition: scf.h:84
int create_mtx_file_S
Definition: scf.h:120
int create_mtx_file_H_core
Definition: scf.h:121
OutputOptions()
Definition: scf.h:261
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:228
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
void prepare(const BasisInfoStruct &basisInfo)
after the parameters are called, this routine is to be called to figure out the basis set permutation...
Definition: scf.cc:43
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:227
int do_acc_scan_K
Definition: scf.h:114
int no_of_threads_for_V
Definition: scf.h:62
int sparse_matrix_block_factor_2
Definition: scf.h:234
A representation of Vector or point in cartesian space.
Definition: molecule.h:49
int do_puri_mmul_tests
Definition: scf.h:88
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:119
int sparse_matrix_block_factor_3
Definition: scf.h:233
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 disturbedElementIndexVector[DISTURB_ELEMENT_MAX_COUNT]
Definition: scf.h:73
~MatOptions()
Definition: scf.h:253
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:126
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:116
int save_final_potential
Definition: scf.h:106
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:110
int create_mtx_files_dipole
Definition: scf.h:124
int do_sparsity_investigation
Definition: scf.h:90
int save_full_matrices_for_matlab
Definition: scf.h:111
Vector3D electric_field
Definition: scf.h:46
int parallelLevel
Definition: scf.h:237
Definition: matInclude.h:135
int use_diagonalization
Definition: scf.h:107
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:231
int create_mtx_files_F
Definition: scf.h:122
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:229
Options()
Initializes all the fields to sane values.
Definition: scf.h:131
int no_of_buffers_per_allocator
Definition: scf.h:238
int use_diag_on_error_guess
Definition: scf.h:109
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:232
int do_acc_scan_J
Definition: scf.h:113
int analyze_result_after_scf
Definition: scf.h:112
MatOptions()
Definition: scf.h:240
ergo_real purification_eigvalue_err_limit
Definition: scf.h:55
int output_mulliken_pop
Definition: scf.h:128
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:105
ergo_real scan_start_thresh
Definition: scf.h:118
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:236
int scan_no_of_steps
Definition: scf.h:117
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:127
int purification_maxmul
Definition: scf.h:63
ergo_real output_density_images_boxwidth
Definition: scf.h:104
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:108
int create_2el_integral_m_file
Definition: scf.h:125
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:235
ergo_real subspace_factor_fock
Definition: scf.h:59
An object respresenting the configuration of the matrix library.
Definition: scf.h:225
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:123
int do_report_density_diff
Definition: scf.h:95
mat::SizesAndBlocks size_block_info
Definition: scf.h:226
int compute_gradient_fixeddens
Definition: scf.h:129
normType
Definition: matInclude.h:135
ergo_real convergence_threshold
Definition: scf.h:50