ergo
SCF_unrestricted Member List

This is the complete list of members for SCF_unrestricted, including all inherited members.

add_random_disturbance_to_starting_guess()SCF_unrestrictedprivate
add_to_DIIS_list()SCF_unrestrictedprivate
alpha_beta_diffSCF_unrestrictedprivate
basisInfoSCF_generalprotected
basisInfoDensFitSCF_generalprotected
bestFockMatrixSoFar2_alphaSCF_unrestrictedprivate
bestFockMatrixSoFar2_betaSCF_unrestrictedprivate
bestFockMatrixSoFar_alphaSCF_unrestrictedprivate
bestFockMatrixSoFar_betaSCF_unrestrictedprivate
calculate_energy()SCF_unrestrictedprivate
CAM_paramsSCF_generalprotected
check_params()SCF_unrestrictedprivate
clear_diis_list()SCF_unrestrictedprivate
clear_error_matrices()SCF_unrestrictedprivate
combine_old_fock_matrices(ergo_real stepLength)SCF_unrestrictedprivate
compute_dipole_moment()SCF_unrestrictedprivate
create_gabedit_file() const SCF_unrestrictedprivate
create_homo_eigvec_file() const SCF_unrestrictedprivate
create_lumo_eigvec_file() const SCF_unrestrictedprivate
create_mtx_files_D(int const scfIter)SCF_unrestrictedprivate
create_mtx_files_F(int const scfIter)SCF_unrestrictedprivate
curr_cycle_statsSCF_generalprotected
curr_subspace_diffSCF_generalprotected
densfit_dataSCF_generalprotected
densityMatrix_alphaSCF_unrestrictedprivate
densityMatrix_betaSCF_unrestrictedprivate
DIISSCF_generalprotected
disturb_dens_matrix(ergo_real subspaceError)SCF_unrestrictedprivate
disturb_dens_matrix_exact(ergo_real subspaceError)SCF_unrestrictedprivate
disturb_fock_matrix(ergo_real subspaceError)SCF_unrestrictedprivate
do_electron_dynamics()SCF_unrestrictedprivate
do_mulliken_pop_stuff()SCF_unrestrictedprivate
do_SCF_iterations()SCF_general
do_spin_flip(int atomCount)SCF_unrestrictedprivate
Dprev_alphaSCF_unrestrictedprivate
Dprev_betaSCF_unrestrictedprivate
energySCF_generalprotected
energy_2elSCF_generalprotected
ErrorMatrix_alphaSCF_unrestrictedprivate
ErrorMatrix_betaSCF_unrestrictedprivate
errorMeasureSCF_generalprotected
extraChargesSCF_generalprotected
F_ort_prev_alphaSCF_unrestrictedprivate
F_ort_prev_betaSCF_unrestrictedprivate
FockMatrix_alphaSCF_unrestrictedprivate
FockMatrix_betaSCF_unrestrictedprivate
Fprev_alphaSCF_unrestrictedprivate
Fprev_betaSCF_unrestrictedprivate
G_alphaSCF_unrestrictedprivate
G_betaSCF_unrestrictedprivate
get_2e_part_and_energy()SCF_unrestrictedprivate
get_energy(ergo_real &E, ergo_real &E_nuclear)SCF_general
get_error_measure()SCF_unrestrictedprivate
get_FDSminusSDF()SCF_unrestrictedprivate
get_Fock_matrices(symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)SCF_unrestricted
get_H_core_matrix(symmMatrix &H_core)SCF_general
get_new_density_matrix()SCF_unrestrictedprivate
get_no_of_electrons(int &noOfElectrons_a, int &noOfElectrons_b)SCF_unrestricted
get_overlap_matrix(symmMatrix &S)SCF_general
get_S2(ergo_real &S2_exact, ergo_real &S2)SCF_unrestrictedprivate
get_starting_guess_density()SCF_unrestrictedprivate
GetEuclideanNormOfMatrix(const symmMatrix &A)SCF_generalprotected
gridParamsSCF_generalprotected
guessDmatFileNameSCF_generalprotected
H_core_MatrixSCF_generalprotected
homoInterval_F_ort_prev_alphaSCF_unrestrictedprivate
homoInterval_F_ort_prev_betaSCF_unrestrictedprivate
homoInterval_Fprev_alphaSCF_unrestrictedprivate
homoInterval_Fprev_betaSCF_unrestrictedprivate
initialize_homo_lumo_limits()SCF_unrestrictedprivate
initialize_matrices()SCF_unrestrictedprivate
integralInfoSCF_generalprotected
invCholFactorSCF_generalprotected
invCholFactor_euclnormSCF_generalprotected
J_K_paramsSCF_generalprotected
lumoInterval_F_ort_prev_alphaSCF_unrestrictedprivate
lumoInterval_F_ort_prev_betaSCF_unrestrictedprivate
lumoInterval_Fprev_alphaSCF_unrestrictedprivate
lumoInterval_Fprev_betaSCF_unrestrictedprivate
matOptsSCF_generalprotected
moleculeSCF_generalprotected
noOfElectronsSCF_generalprotected
noOfElectrons_alphaSCF_unrestrictedprivate
noOfElectrons_betaSCF_unrestrictedprivate
nuclearEnergySCF_generalprotected
output_csr_matrices_for_gao()SCF_unrestrictedprivate
output_density_images()SCF_unrestrictedprivate
output_sparsity_S_F_D(SCF_statistics &stats)SCF_unrestrictedprivate
report_density_difference()SCF_unrestrictedprivate
report_final_results()SCF_unrestrictedprivate
S_symmSCF_generalprotected
save_current_fock_as_fprev()SCF_unrestrictedprivate
save_density_as_prevdens()SCF_unrestrictedprivate
save_final_potential()SCF_unrestrictedprivate
save_full_matrices_for_matlab()SCF_unrestrictedprivate
SCF_general(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)SCF_generalprotected
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)SCF_unrestricted
scfoptsSCF_generalprotected
threshold_integrals_1elSCF_generalprotected
update_best_fock_so_far()SCF_unrestrictedprivate
update_subspace_diff()SCF_unrestrictedprivate
use_diis_to_get_new_fock_matrix()SCF_unrestrictedprivate
write_density_to_file()SCF_unrestrictedprivate
write_diag_dens_to_file()SCF_unrestrictedprivate
write_matrices_to_file()SCF_unrestrictedprivate
~SCF_general()SCF_generalprotectedvirtual
~SCF_unrestricted()SCF_unrestricted