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_unrestrictedprivatevirtual
add_to_DIIS_list()SCF_unrestrictedprivatevirtual
alpha_beta_diffSCF_unrestrictedprivate
basisInfoSCF_generalprotected
bestFockMatrixSoFar2_alphaSCF_unrestrictedprivate
bestFockMatrixSoFar2_betaSCF_unrestrictedprivate
bestFockMatrixSoFar_alphaSCF_unrestrictedprivate
bestFockMatrixSoFar_betaSCF_unrestrictedprivate
calculate_energy()SCF_unrestrictedprivatevirtual
CAM_paramsSCF_generalprotected
check_params()SCF_unrestrictedprivatevirtual
clear_diis_list()SCF_unrestrictedprivatevirtual
clear_error_matrices()SCF_unrestrictedprivatevirtual
combine_old_fock_matrices(ergo_real stepLength)SCF_unrestrictedprivatevirtual
compute_dipole_moment()SCF_unrestrictedprivatevirtual
compute_gradient_fixeddens()SCF_unrestrictedprivatevirtual
create_eigenvectors_files() constSCF_unrestrictedprivatevirtual
create_eigvec_file(const generalVector &eigVec_alpha, const generalVector &eigVec_beta, const char *vector_name, const char *filename_id) constSCF_unrestrictedprivate
create_gabedit_file() constSCF_unrestrictedprivatevirtual
create_gabedit_file_2() constSCF_unrestrictedprivate
create_mtx_files_D(int const scfIter)SCF_unrestrictedprivatevirtual
create_mtx_files_F(int const scfIter)SCF_unrestrictedprivatevirtual
curr_cycle_statsSCF_generalprotected
curr_subspace_diffSCF_generalprotected
D_ort_prev_alphaSCF_unrestrictedprivate
D_ort_prev_betaSCF_unrestrictedprivate
DensFromFockSCF_generalprotected
densityMatrix_alphaSCF_unrestrictedprivate
densityMatrix_betaSCF_unrestrictedprivate
DIISSCF_generalprotected
disturb_dens_matrix(ergo_real subspaceError)SCF_unrestrictedprivatevirtual
disturb_dens_matrix_exact(ergo_real subspaceError)SCF_unrestrictedprivatevirtual
disturb_fock_matrix(ergo_real subspaceError)SCF_unrestrictedprivatevirtual
do_mulliken_pop_stuff()SCF_unrestrictedprivatevirtual
do_SCF_iterations()SCF_general
do_spin_flip(int atomCount)SCF_unrestrictedprivatevirtual
Dprev_alphaSCF_unrestrictedprivate
Dprev_betaSCF_unrestrictedprivate
eigVecHOMO_alphaSCF_unrestrictedprivate
eigVecHOMO_betaSCF_unrestrictedprivate
eigVecLUMO_alphaSCF_unrestrictedprivate
eigVecLUMO_betaSCF_unrestrictedprivate
electronicEntropyTermSCF_generalprotected
energySCF_generalprotected
energy_2elSCF_generalprotected
energy_2el_coreSCF_generalprotected
energy_2el_valenceSCF_generalprotected
energy_of_valenceSCF_generalprotected
energy_referenceSCF_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_unrestrictedprivatevirtual
get_energy(ergo_real &E, ergo_real &E_nuclear)SCF_general
get_error_measure()SCF_unrestrictedprivatevirtual
get_FDSminusSDF()SCF_unrestrictedprivatevirtual
get_Fock_matrices(symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)SCF_unrestricted
get_H_core_matrix(symmMatrix &H_core)SCF_general
get_invCholFactor_matrix(triangMatrix &invCholFactor_)SCF_general
get_new_density_matrix()SCF_unrestrictedprivatevirtual
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_unrestrictedprivatevirtual
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_unrestrictedprivatevirtual
initialize_matrices()SCF_unrestrictedprivatevirtual
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_density_images()SCF_unrestrictedprivatevirtual
output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)SCF_unrestrictedprivate
output_expected_values_pos_operator()SCF_unrestrictedprivatevirtual
output_sparsity_S_F_D(SCF_statistics &stats)SCF_unrestrictedprivatevirtual
report_density_difference()SCF_unrestrictedprivatevirtual
report_final_results()SCF_unrestrictedprivatevirtual
S_symmSCF_generalprotected
save_current_fock_as_fprev()SCF_unrestrictedprivatevirtual
save_density_as_prevdens()SCF_unrestrictedprivatevirtual
save_final_potential()SCF_unrestrictedprivatevirtual
save_full_matrices_for_matlab()SCF_unrestrictedprivatevirtual
SCF_general(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)SCF_generalprotected
SCF_stepSCF_generalprotected
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)SCF_unrestricted
scfoptsSCF_generalprotected
threshold_integrals_1elSCF_generalprotected
update_best_fock_so_far()SCF_unrestrictedprivatevirtual
update_subspace_diff()SCF_unrestrictedprivatevirtual
use_diis_to_get_new_fock_matrix()SCF_unrestrictedprivatevirtual
write_density_to_file()SCF_unrestrictedprivatevirtual
write_diag_dens_to_file()SCF_unrestrictedprivatevirtual
write_matrices_to_file()SCF_unrestrictedprivatevirtual
~SCF_general()SCF_generalprotectedvirtual
~SCF_unrestricted()SCF_unrestricted