38#ifndef SCF_UNRESTRICTED_HEADER
39#define SCF_UNRESTRICTED_HEADER
53 const char* guessDmatFileName_,
59 int alpha_beta_diff_input);
108 const char *vector_name,
109 const char *filename_id)
const;
Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and ...
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
Definition SCF_general.h:52
const SCF::Options & scfopts
Definition SCF_general.h:86
const SCF::MatOptions & matOpts
Definition SCF_general.h:87
Definition SCF_statistics.h:57
Definition SCF_unrestricted.h:45
void do_mulliken_pop_stuff()
Definition SCF_unrestricted.cc:1226
symmMatrix Fprev_alpha
Definition SCF_unrestricted.h:121
void create_mtx_files_F(int const scfIter)
Definition SCF_unrestricted.cc:1256
normalMatrix ErrorMatrix_alpha
Definition SCF_unrestricted.h:133
symmMatrix densityMatrix_alpha
Definition SCF_unrestricted.h:117
void output_expected_values_pos_operator()
Definition SCF_unrestricted.cc:956
void save_final_potential()
Definition SCF_unrestricted.cc:948
void calculate_energy()
Definition SCF_unrestricted.cc:539
void create_eigenvectors_files() const
Definition SCF_unrestricted.cc:1347
symmMatrix F_ort_prev_beta
Definition SCF_unrestricted.h:126
symmMatrix bestFockMatrixSoFar2_beta
Definition SCF_unrestricted.h:132
void write_matrices_to_file()
Definition SCF_unrestricted.cc:329
symmMatrix bestFockMatrixSoFar_alpha
Definition SCF_unrestricted.h:129
void save_current_fock_as_fprev()
Definition SCF_unrestricted.cc:737
void create_eigenvalues_files() const
Definition SCF_unrestricted.cc:1304
symmMatrix Dprev_beta
Definition SCF_unrestricted.h:124
normalMatrix ErrorMatrix_beta
Definition SCF_unrestricted.h:134
void create_mtx_files_D(int const scfIter)
Definition SCF_unrestricted.cc:1279
std::vector< ergo_real > eigValOCC_beta
Definition SCF_unrestricted.h:158
~SCF_unrestricted()
Definition SCF_unrestricted.cc:88
intervalType lumoInterval_F_ort_prev_beta
Definition SCF_unrestricted.h:142
symmMatrix F_ort_prev_alpha
Definition SCF_unrestricted.h:125
void save_full_matrices_for_matlab()
Definition SCF_unrestricted.cc:1121
void create_gabedit_file() const
Definition SCF_unrestricted.cc:1496
void disturb_fock_matrix(ergo_real subspaceError)
Definition SCF_unrestricted.cc:1672
void save_density_as_prevdens()
Definition SCF_unrestricted.cc:1172
intervalType lumoInterval_Fprev_beta
Definition SCF_unrestricted.h:146
std::vector< generalVector > eigVecUNOCC_alpha
Definition SCF_unrestricted.h:153
symmMatrix G_alpha
Definition SCF_unrestricted.h:135
void initialize_matrices()
Definition SCF_unrestricted.cc:112
void check_params()
Definition SCF_unrestricted.cc:154
intervalType homoInterval_Fprev_alpha
Definition SCF_unrestricted.h:143
void combine_old_fock_matrices(ergo_real stepLength)
Definition SCF_unrestricted.cc:668
std::vector< ergo_real > eigValUNOCC_beta
Definition SCF_unrestricted.h:159
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition SCF_unrestricted.cc:516
void clear_error_matrices()
Definition SCF_unrestricted.cc:728
void get_no_of_electrons(int &noOfElectrons_a, int &noOfElectrons_b)
Definition SCF_unrestricted.cc:105
void use_diis_to_get_new_fock_matrix()
Definition SCF_unrestricted.cc:695
std::vector< ergo_real > eigValUNOCC_alpha
Definition SCF_unrestricted.h:155
void get_S2(ergo_real &S2_exact, ergo_real &S2)
Definition SCF_unrestricted.cc:1135
int noOfElectrons_beta
Definition SCF_unrestricted.h:150
void do_spin_flip(int atomCount)
Definition SCF_unrestricted.cc:1015
int noOfElectrons_alpha
Definition SCF_unrestricted.h:149
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition SCF_unrestricted.cc:1682
intervalType homoInterval_F_ort_prev_beta
Definition SCF_unrestricted.h:141
symmMatrix D_ort_prev_alpha
Definition SCF_unrestricted.h:127
symmMatrix Dprev_alpha
Definition SCF_unrestricted.h:123
void update_subspace_diff()
Definition SCF_unrestricted.cc:1666
void add_random_disturbance_to_starting_guess()
Definition SCF_unrestricted.cc:286
void disturb_dens_matrix(ergo_real subspaceError)
Definition SCF_unrestricted.cc:1677
std::vector< generalVector > eigVecOCC_alpha
Definition SCF_unrestricted.h:152
SCF_unrestricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, 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:54
void get_new_density_matrix()
Definition SCF_unrestricted.cc:756
intervalType homoInterval_F_ort_prev_alpha
Definition SCF_unrestricted.h:139
intervalType homoInterval_Fprev_beta
Definition SCF_unrestricted.h:145
void get_2e_part_and_energy()
Definition SCF_unrestricted.cc:369
intervalType lumoInterval_F_ort_prev_alpha
Definition SCF_unrestricted.h:140
void output_density_images()
Definition SCF_unrestricted.cc:971
symmMatrix FockMatrix_beta
Definition SCF_unrestricted.h:120
void compute_dipole_moment()
Definition SCF_unrestricted.cc:1214
void clear_diis_list()
Definition SCF_unrestricted.cc:720
symmMatrix Fprev_beta
Definition SCF_unrestricted.h:122
void initialize_homo_lumo_limits()
Definition SCF_unrestricted.cc:314
std::vector< ergo_real > eigValOCC_alpha
Definition SCF_unrestricted.h:154
void get_starting_guess_density()
Definition SCF_unrestricted.cc:161
int alpha_beta_diff
Definition SCF_unrestricted.h:148
symmMatrix bestFockMatrixSoFar_beta
Definition SCF_unrestricted.h:130
void add_to_DIIS_list()
Definition SCF_unrestricted.cc:619
symmMatrix FockMatrix_alpha
Definition SCF_unrestricted.h:119
void get_Fock_matrices(symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)
Definition SCF_unrestricted.cc:94
symmMatrix bestFockMatrixSoFar2_alpha
Definition SCF_unrestricted.h:131
void update_best_fock_so_far()
Definition SCF_unrestricted.cc:639
std::vector< generalVector > eigVecOCC_beta
Definition SCF_unrestricted.h:156
void get_FDSminusSDF()
Definition SCF_unrestricted.cc:558
void report_density_difference()
Definition SCF_unrestricted.cc:1190
void compute_gradient_fixeddens()
Definition SCF_unrestricted.cc:1687
void get_error_measure()
Definition SCF_unrestricted.cc:599
symmMatrix G_beta
Definition SCF_unrestricted.h:136
void write_diag_dens_to_file()
Definition SCF_unrestricted.cc:1105
void create_eigvec_file(const generalVector &eigVec_alpha, const generalVector &eigVec_beta, const char *vector_name, const char *filename_id) const
Definition SCF_unrestricted.cc:1387
std::vector< generalVector > eigVecUNOCC_beta
Definition SCF_unrestricted.h:157
intervalType lumoInterval_Fprev_alpha
Definition SCF_unrestricted.h:144
void output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)
Definition SCF_unrestricted.cc:964
symmMatrix D_ort_prev_beta
Definition SCF_unrestricted.h:128
symmMatrix densityMatrix_beta
Definition SCF_unrestricted.h:118
void report_final_results()
Definition SCF_unrestricted.cc:1127
void write_density_to_file()
Definition SCF_unrestricted.cc:900
Normal matrix.
Definition MatrixGeneral.h:59
Definition VectorGeneral.h:48
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
Definition integrals_2el.h:45
An object respresenting the configuration of the matrix library.
Definition scf.h:276
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69