28 #ifndef SCF_UNRESTRICTED_HEADER
29 #define SCF_UNRESTRICTED_HEADER
44 const char* guessDmatFileName_,
50 int alpha_beta_diff_input);
void get_error_measure()
Definition: SCF_unrestricted.cc:648
symmMatrix G_beta
Definition: SCF_unrestricted.h:120
intervalType homoInterval_Fprev_alpha
Definition: SCF_unrestricted.h:127
double ergo_real
Definition: realtype.h:53
void get_FDSminusSDF()
Definition: SCF_unrestricted.cc:607
void clear_diis_list()
Definition: SCF_unrestricted.cc:769
void get_Fock_matrices(symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)
Definition: SCF_unrestricted.cc:83
void add_random_disturbance_to_starting_guess()
Definition: SCF_unrestricted.cc:331
symmMatrix FockMatrix_beta
Definition: SCF_unrestricted.h:106
void get_S2(ergo_real &S2_exact, ergo_real &S2)
Definition: SCF_unrestricted.cc:1150
Definition: SCF_unrestricted.h:34
A structure describing the grid settings.
Definition: grid_params.h:49
void add_to_DIIS_list()
Definition: SCF_unrestricted.cc:668
void disturb_fock_matrix(ergo_real subspaceError)
Definition: SCF_unrestricted.cc:1341
void create_homo_eigvec_file() const
Definition: SCF_unrestricted.cc:1318
void disturb_dens_matrix(ergo_real subspaceError)
Definition: SCF_unrestricted.cc:1346
int noOfElectrons_alpha
Definition: SCF_unrestricted.h:133
void use_diis_to_get_new_fock_matrix()
Definition: SCF_unrestricted.cc:744
void write_density_to_file()
Definition: SCF_unrestricted.cc:916
symmMatrix bestFockMatrixSoFar2_beta
Definition: SCF_unrestricted.h:116
symmMatrix bestFockMatrixSoFar2_alpha
Definition: SCF_unrestricted.h:115
normalMatrix ErrorMatrix_beta
Definition: SCF_unrestricted.h:118
Definition: integrals_2el.h:36
intervalType lumoInterval_F_ort_prev_beta
Definition: SCF_unrestricted.h:126
const SCF::MatOptions & matOpts
Definition: SCF_general.h:79
Definition: SCF_statistics.h:47
void clear_error_matrices()
Definition: SCF_unrestricted.cc:777
symmMatrix Dprev_beta
Definition: SCF_unrestricted.h:110
const SCF::Options & scfopts
Definition: SCF_general.h:78
void check_params()
Definition: SCF_unrestricted.cc:143
void get_new_density_matrix()
Definition: SCF_unrestricted.cc:805
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
void create_mtx_files_D(int const scfIter)
Definition: SCF_unrestricted.cc:1294
Definition: SCF_general.h:41
void do_mulliken_pop_stuff()
Definition: SCF_unrestricted.cc:1241
symmMatrix F_ort_prev_alpha
Definition: SCF_unrestricted.h:111
void update_best_fock_so_far()
Definition: SCF_unrestricted.cc:688
symmMatrix bestFockMatrixSoFar_alpha
Definition: SCF_unrestricted.h:113
void save_final_potential()
Definition: SCF_unrestricted.cc:970
symmMatrix Fprev_beta
Definition: SCF_unrestricted.h:108
void update_subspace_diff()
Definition: SCF_unrestricted.cc:1335
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition: SCF_unrestricted.cc:1351
intervalType lumoInterval_Fprev_alpha
Definition: SCF_unrestricted.h:128
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
symmMatrix Fprev_alpha
Definition: SCF_unrestricted.h:107
intervalType lumoInterval_Fprev_beta
Definition: SCF_unrestricted.h:130
symmMatrix F_ort_prev_beta
Definition: SCF_unrestricted.h:112
symmMatrix densityMatrix_beta
Definition: SCF_unrestricted.h:104
int noOfElectrons_beta
Definition: SCF_unrestricted.h:134
void compute_gradient_fixeddens()
Definition: SCF_unrestricted.cc:1356
int alpha_beta_diff
Definition: SCF_unrestricted.h:132
void combine_old_fock_matrices(ergo_real stepLength)
Definition: SCF_unrestricted.cc:717
SCF_unrestricted(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, int alpha_beta_diff_input)
Definition: SCF_unrestricted.cc:44
symmMatrix bestFockMatrixSoFar_beta
Definition: SCF_unrestricted.h:114
Definition: basisinfo.h:111
void write_diag_dens_to_file()
Definition: SCF_unrestricted.cc:1120
intervalType homoInterval_F_ort_prev_alpha
Definition: SCF_unrestricted.h:123
void initialize_matrices()
Definition: SCF_unrestricted.cc:101
void get_2e_part_and_energy()
Definition: SCF_unrestricted.cc:414
void initialize_homo_lumo_limits()
Definition: SCF_unrestricted.cc:359
void compute_dipole_moment()
Definition: SCF_unrestricted.cc:1229
void create_gabedit_file() const
Definition: SCF_unrestricted.cc:1328
void save_density_as_prevdens()
Definition: SCF_unrestricted.cc:1187
void do_spin_flip(int atomCount)
Definition: SCF_unrestricted.cc:1023
symmMatrix densityMatrix_alpha
Definition: SCF_unrestricted.h:103
void create_lumo_eigvec_file() const
Definition: SCF_unrestricted.cc:1323
void output_density_images()
Definition: SCF_unrestricted.cc:978
void save_current_fock_as_fprev()
Definition: SCF_unrestricted.cc:786
void save_full_matrices_for_matlab()
Definition: SCF_unrestricted.cc:1136
normalMatrix ErrorMatrix_alpha
Definition: SCF_unrestricted.h:117
symmMatrix Dprev_alpha
Definition: SCF_unrestricted.h:109
symmMatrix G_alpha
Definition: SCF_unrestricted.h:119
void report_density_difference()
Definition: SCF_unrestricted.cc:1205
intervalType homoInterval_F_ort_prev_beta
Definition: SCF_unrestricted.h:125
symmMatrix FockMatrix_alpha
Definition: SCF_unrestricted.h:105
void write_matrices_to_file()
Definition: SCF_unrestricted.cc:374
void create_mtx_files_F(int const scfIter)
Definition: SCF_unrestricted.cc:1271
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition: SCF_unrestricted.cc:565
An object respresenting the configuration of the matrix library.
Definition: scf.h:225
~SCF_unrestricted()
Definition: SCF_unrestricted.cc:77
void output_csr_matrices_for_gao()
Definition: SCF_unrestricted.cc:1114
intervalType lumoInterval_F_ort_prev_alpha
Definition: SCF_unrestricted.h:124
void get_starting_guess_density()
Definition: SCF_unrestricted.cc:150
void calculate_energy()
Definition: SCF_unrestricted.cc:588
void get_no_of_electrons(int &noOfElectrons_a, int &noOfElectrons_b)
Definition: SCF_unrestricted.cc:94
intervalType homoInterval_Fprev_beta
Definition: SCF_unrestricted.h:129
void report_final_results()
Definition: SCF_unrestricted.cc:1142