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_unrestricted [private, virtual]
add_to_DIIS_list()SCF_unrestricted [private, virtual]
alpha_beta_diffSCF_unrestricted [private]
basisInfoSCF_general [protected]
basisInfoDensFitSCF_general [protected]
bestFockMatrixSoFar2_alphaSCF_unrestricted [private]
bestFockMatrixSoFar2_betaSCF_unrestricted [private]
bestFockMatrixSoFar_alphaSCF_unrestricted [private]
bestFockMatrixSoFar_betaSCF_unrestricted [private]
calculate_energy()SCF_unrestricted [private, virtual]
CAM_paramsSCF_general [protected]
check_params()SCF_unrestricted [private, virtual]
clear_diis_list()SCF_unrestricted [private, virtual]
clear_error_matrices()SCF_unrestricted [private, virtual]
combine_old_fock_matrices(ergo_real stepLength)SCF_unrestricted [private, virtual]
compute_dipole_moment()SCF_unrestricted [private, virtual]
create_gabedit_file() const SCF_unrestricted [private, virtual]
create_homo_eigvec_file() const SCF_unrestricted [private, virtual]
create_lumo_eigvec_file() const SCF_unrestricted [private, virtual]
create_mtx_files_D(int const scfIter)SCF_unrestricted [private, virtual]
create_mtx_files_F(int const scfIter)SCF_unrestricted [private, virtual]
curr_cycle_statsSCF_general [protected]
curr_subspace_diffSCF_general [protected]
densfit_dataSCF_general [protected]
densityMatrix_alphaSCF_unrestricted [private]
densityMatrix_betaSCF_unrestricted [private]
DIISSCF_general [protected]
disturb_dens_matrix(ergo_real subspaceError)SCF_unrestricted [private, virtual]
disturb_dens_matrix_exact(ergo_real subspaceError)SCF_unrestricted [private, virtual]
disturb_fock_matrix(ergo_real subspaceError)SCF_unrestricted [private, virtual]
do_electron_dynamics()SCF_unrestricted [private, virtual]
do_mulliken_pop_stuff()SCF_unrestricted [private, virtual]
do_SCF_iterations()SCF_general
do_spin_flip(int atomCount)SCF_unrestricted [private, virtual]
Dprev_alphaSCF_unrestricted [private]
Dprev_betaSCF_unrestricted [private]
energySCF_general [protected]
energy_2elSCF_general [protected]
ErrorMatrix_alphaSCF_unrestricted [private]
ErrorMatrix_betaSCF_unrestricted [private]
errorMeasureSCF_general [protected]
extraChargesSCF_general [protected]
F_ort_prev_alphaSCF_unrestricted [private]
F_ort_prev_betaSCF_unrestricted [private]
FockMatrix_alphaSCF_unrestricted [private]
FockMatrix_betaSCF_unrestricted [private]
Fprev_alphaSCF_unrestricted [private]
Fprev_betaSCF_unrestricted [private]
G_alphaSCF_unrestricted [private]
G_betaSCF_unrestricted [private]
get_2e_part_and_energy()SCF_unrestricted [private, virtual]
get_energy(ergo_real &E, ergo_real &E_nuclear)SCF_general
get_error_measure()SCF_unrestricted [private, virtual]
get_FDSminusSDF()SCF_unrestricted [private, virtual]
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_unrestricted [private, virtual]
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_unrestricted [private]
get_starting_guess_density()SCF_unrestricted [private, virtual]
GetEuclideanNormOfMatrix(const symmMatrix &A)SCF_general [protected]
gridParamsSCF_general [protected]
guessDmatFileNameSCF_general [protected]
H_core_MatrixSCF_general [protected]
homoInterval_F_ort_prev_alphaSCF_unrestricted [private]
homoInterval_F_ort_prev_betaSCF_unrestricted [private]
homoInterval_Fprev_alphaSCF_unrestricted [private]
homoInterval_Fprev_betaSCF_unrestricted [private]
initialize_homo_lumo_limits()SCF_unrestricted [private, virtual]
initialize_matrices()SCF_unrestricted [private, virtual]
integralInfoSCF_general [protected]
invCholFactorSCF_general [protected]
invCholFactor_euclnormSCF_general [protected]
J_K_paramsSCF_general [protected]
lumoInterval_F_ort_prev_alphaSCF_unrestricted [private]
lumoInterval_F_ort_prev_betaSCF_unrestricted [private]
lumoInterval_Fprev_alphaSCF_unrestricted [private]
lumoInterval_Fprev_betaSCF_unrestricted [private]
matOptsSCF_general [protected]
moleculeSCF_general [protected]
noOfElectronsSCF_general [protected]
noOfElectrons_alphaSCF_unrestricted [private]
noOfElectrons_betaSCF_unrestricted [private]
nuclearEnergySCF_general [protected]
output_csr_matrices_for_gao()SCF_unrestricted [private, virtual]
output_density_images()SCF_unrestricted [private, virtual]
output_sparsity_S_F_D(SCF_statistics &stats)SCF_unrestricted [private, virtual]
report_density_difference()SCF_unrestricted [private, virtual]
report_final_results()SCF_unrestricted [private, virtual]
S_symmSCF_general [protected]
save_current_fock_as_fprev()SCF_unrestricted [private, virtual]
save_density_as_prevdens()SCF_unrestricted [private, virtual]
save_final_potential()SCF_unrestricted [private, virtual]
save_full_matrices_for_matlab()SCF_unrestricted [private, virtual]
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_general [protected]
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_general [protected]
threshold_integrals_1elSCF_general [protected]
update_best_fock_so_far()SCF_unrestricted [private, virtual]
update_subspace_diff()SCF_unrestricted [private, virtual]
use_diis_to_get_new_fock_matrix()SCF_unrestricted [private, virtual]
write_density_to_file()SCF_unrestricted [private, virtual]
write_diag_dens_to_file()SCF_unrestricted [private, virtual]
write_matrices_to_file()SCF_unrestricted [private, virtual]
~SCF_general()SCF_general [protected, virtual]
~SCF_unrestricted()SCF_unrestricted


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