28 #ifndef SCF_RESTRICTED_HEADER 29 #define SCF_RESTRICTED_HEADER 44 const char* guessDmatFileNamePtr,
void update_subspace_diff()
Definition: SCF_restricted.cc:1626
double ergo_real
Definition: realtype.h:53
symmMatrix FockMatrix
Definition: SCF_restricted.h:114
void clear_error_matrices()
Definition: SCF_restricted.cc:791
void report_density_difference()
Definition: SCF_restricted.cc:1368
symmMatrix Fxc_matrix
Definition: SCF_restricted.h:124
A structure describing the grid settings.
Definition: grid_params.h:49
void calculate_energy()
Definition: SCF_restricted.cc:680
symmMatrix bestFockMatrixSoFar
Definition: SCF_restricted.h:118
symmMatrix twoel_matrix_core
Definition: SCF_restricted.h:113
void use_diis_to_get_new_fock_matrix()
Definition: SCF_restricted.cc:771
void disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)
Definition: SCF_restricted.cc:1748
symmMatrix bestFockMatrixSoFar2
Definition: SCF_restricted.h:119
void prepare_stochastic_orbitals()
Definition: SCF_restricted.cc:1285
void do_mulliken_pop_stuff()
Definition: SCF_restricted.cc:1396
void compute_gradient_fixeddens()
Definition: SCF_restricted.cc:1985
void save_density_as_prevdens()
Definition: SCF_restricted.cc:1358
Definition: integrals_2el.h:36
void add_to_DIIS_list()
Definition: SCF_restricted.cc:730
intervalType lumoInterval_Fprev
Definition: SCF_restricted.h:132
const SCF::MatOptions & matOpts
Definition: SCF_general.h:79
Definition: SCF_statistics.h:47
void transform_with_S(symmMatrix &A)
Transform matrix A to S*A*S.
Definition: SCF_restricted.cc:1662
const SCF::Options & scfopts
Definition: SCF_general.h:78
void output_csr_matrices_for_gao()
Definition: SCF_restricted.cc:1314
void check_params()
Definition: SCF_restricted.cc:120
symmMatrix Dprev
Definition: SCF_restricted.h:116
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
Definition: SCF_general.h:41
void get_new_density_matrix()
Definition: SCF_restricted.cc:808
void initialize_homo_lumo_limits()
Definition: SCF_restricted.cc:267
void get_density_matrix(symmMatrix &densityMatrix_)
Definition: SCF_restricted.cc:86
void get_2e_part_and_energy()
Definition: SCF_restricted.cc:306
void disturb_dens_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1726
symmMatrix J_matrix
Definition: SCF_restricted.h:122
void output_density_images()
Definition: SCF_restricted.cc:1061
symmMatrix densityMatrix
Definition: SCF_restricted.h:111
intervalType homoInterval_Fprev
Definition: SCF_restricted.h:131
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
void transform_with_invChol(symmMatrix &A)
Transform matrix A to invCholT*A*invChol.
Definition: SCF_restricted.cc:1681
void create_mtx_files_D(int const scfIter)
Definition: SCF_restricted.cc:1424
symmMatrix densityMatrix_core
Definition: SCF_restricted.h:112
void save_final_potential()
Definition: SCF_restricted.cc:1029
void add_random_disturbance_to_starting_guess()
Definition: SCF_restricted.cc:251
generalVector eigVecHOMO
Definition: SCF_restricted.h:127
void do_spin_flip(int atomCount)
Definition: SCF_restricted.cc:1352
~SCF_restricted()
Definition: SCF_restricted.cc:72
Definition: SCF_restricted.h:34
void write_density_to_file()
Definition: SCF_restricted.cc:1018
void save_full_matrices_for_matlab()
Definition: SCF_restricted.cc:1040
void create_homo_eigvec_file() const
Definition: SCF_restricted.cc:1437
Definition: basisinfo.h:111
void combine_old_fock_matrices(ergo_real stepLength)
Definition: SCF_restricted.cc:757
void disturb_fock_matrix(ergo_real subspaceError)
Definition: SCF_restricted.cc:1881
void save_current_fock_as_fprev()
Definition: SCF_restricted.cc:797
void initialize_matrices()
Definition: SCF_restricted.cc:94
void write_diag_dens_to_file()
Definition: SCF_restricted.cc:1336
void get_Fock_matrix(symmMatrix &FockMatrix_)
Definition: SCF_restricted.cc:78
void clear_diis_list()
Definition: SCF_restricted.cc:785
void output_sparsity_S_F_D(SCF_statistics &stats)
Definition: SCF_restricted.cc:662
void disturb_dens_matrix_exact(ergo_real subspaceError)
Definition: SCF_restricted.cc:1835
void create_lumo_eigvec_file() const
Definition: SCF_restricted.cc:1459
void write_matrices_to_file()
Definition: SCF_restricted.cc:277
void compute_dipole_moment()
Definition: SCF_restricted.cc:1388
void get_error_measure()
Definition: SCF_restricted.cc:720
generalVector eigVecLUMO
Definition: SCF_restricted.h:126
void create_mtx_files_F(int const scfIter)
Definition: SCF_restricted.cc:1412
normalMatrix ErrorMatrix
Definition: SCF_restricted.h:120
void update_best_fock_so_far()
Definition: SCF_restricted.cc:742
SCF_restricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const BasisInfoStruct &basisInfoDensFit_, const IntegralInfo &integralInfo_, const char *guessDmatFileNamePtr, const JK::Params &J_K_paramsPtr, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input)
Definition: SCF_restricted.cc:45
void report_final_results()
Definition: SCF_restricted.cc:1346
symmMatrix F_ort_prev
Definition: SCF_restricted.h:117
symmMatrix K_matrix
Definition: SCF_restricted.h:123
symmMatrix Fprev
Definition: SCF_restricted.h:115
std::vector< std::vector< ergo_real > > stochastic_orbitals
Definition: SCF_restricted.h:134
void get_starting_guess_density()
Definition: SCF_restricted.cc:130
An object respresenting the configuration of the matrix library.
Definition: scf.h:241
void get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also)
Definition: SCF_restricted.cc:1689
intervalType homoInterval_F_ort_prev
Definition: SCF_restricted.h:129
void get_FDSminusSDF()
Definition: SCF_restricted.cc:700
void create_gabedit_file() const
Definition: SCF_restricted.cc:1523
intervalType lumoInterval_F_ort_prev
Definition: SCF_restricted.h:130