ergo
GetDensFromFock Member List

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

blocksizeGetDensFromFockprivate
clean_eigs_intervals()GetDensFromFockinline
clean_puri_stats()GetDensFromFockinline
compute_eigenvectors(std::string eigenvectors_method_, std::string eigenvectors_iterative_method_, ergo_real eigensolver_accuracy_, int eigensolver_maxiter_, int use_prev_vector_as_initial_guess_, int try_eigv_on_next_iteration_if_fail_)GetDensFromFockinline
compute_eigenvectors_extra(int puri_compute_eigv_in_each_iteration_, int run_shift_and_square_method_on_F_)GetDensFromFockinline
create_checkpoint(symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string IDstr)GetDensFromFock
create_m_filesGetDensFromFockprivate
D_ort_prevGetDensFromFockprivate
do_restricted_calculations()GetDensFromFockinline
do_unrestricted_calculations()GetDensFromFockinline
eigensolver_accuracyGetDensFromFockprivate
eigensolver_maxiterGetDensFromFockprivate
eigenvectors_iterative_methodGetDensFromFockprivate
eigenvectors_methodGetDensFromFockprivate
eigvalueErrorLimitGetDensFromFockprivate
electronicTemperatureGetDensFromFockprivate
factorGetDensFromFockprivate
file_for_basic_typesGetDensFromFockprivate
filenameD_ort_prevGetDensFromFockprivate
filenameeigVecHOMOGetDensFromFockprivate
filenameeigVecLUMOGetDensFromFockprivate
filenameF_ort_prevGetDensFromFockprivate
filenameFinputGetDensFromFockprivate
filenameinvCholFactorGetDensFromFockprivate
filenameOverlapGetDensFromFockprivate
gap_expected_lower_boundGetDensFromFockprivate
get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0)GetDensFromFock
get_dens_from_fock_sparse(symmMatrix &F, symmMatrix &resultDens, symmMatrix &F_ort_prev, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0)GetDensFromFock
get_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_) constGetDensFromFockinline
get_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) constGetDensFromFockinline
get_eigvalueErrorLimit() constGetDensFromFockinline
get_output_homo_and_lumo_eigenvectors() constGetDensFromFockinline
get_puri_compute_eigv_in_each_iteration()GetDensFromFockinline
get_puri_eig_acc_factor_for_guess() constGetDensFromFockinline
get_puri_stats(std::map< std::string, double > &puri_stats_) constGetDensFromFockinline
get_purification_create_m_files() constGetDensFromFockinline
get_purification_ignore_failure() constGetDensFromFockinline
get_result_entropy_term() constGetDensFromFockinline
get_run_shift_and_square_method_on_F()GetDensFromFockinline
get_save_permuted_F_matrix_in_bin()GetDensFromFockinline
get_SizesAndBlocks(mat::SizesAndBlocks &matrixSizesAndBlocks_) constGetDensFromFockinline
get_stats_prefix() constGetDensFromFockinline
get_store_all_eigenvalues_to_file() constGetDensFromFockinline
get_subspaceErrorLimit() constGetDensFromFockinline
get_try_eigv_on_next_iteration_if_fail()GetDensFromFockinline
get_use_acceleration() constGetDensFromFockinline
get_use_diag_on_error() constGetDensFromFockinline
get_use_diag_on_error_guess() constGetDensFromFockinline
get_use_diagonalization() constGetDensFromFockinline
get_use_new_stopping_criterion() constGetDensFromFockinline
get_use_prev_vector_as_initial_guess()GetDensFromFockinline
get_use_purification() constGetDensFromFockinline
get_use_rand_perturbation_for_alleigsint() constGetDensFromFockinline
GetDensFromFock()GetDensFromFockinline
homoInterval_F_ort_prevGetDensFromFockprivate
homoInterval_FinputGetDensFromFockprivate
ignore_purification_failureGetDensFromFockprivate
invCholFactorGetDensFromFockprivate
invCholFactor_euclnormGetDensFromFockprivate
leavesSizeMaxGetDensFromFockprivate
lumoInterval_F_ort_prevGetDensFromFockprivate
lumoInterval_FinputGetDensFromFockprivate
matrixSizesAndBlocksGetDensFromFockprivate
maxMulGetDensFromFockprivate
nGetDensFromFockprivate
noOfOccupiedOrbsGetDensFromFockprivate
output_homo_and_lumo_eigenvectorsGetDensFromFockprivate
overlapMatrixGetDensFromFockprivate
plot_puri_resultsGetDensFromFockprivate
plot_puri_results_strGetDensFromFockprivate
puri_compute_eigv_in_each_iterationGetDensFromFockprivate
puri_eig_acc_factor_for_guessGetDensFromFockprivate
puri_statsGetDensFromFockprivate
restore_from_checkpoint(GetDensFromFock &DensFromFock, symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string checkpoint_path, std::string IDstr, int SCF_step)GetDensFromFockstatic
resultEntropyTermGetDensFromFockprivate
run_shift_and_square_method_on_FGetDensFromFockprivate
save_permuted_F_matrix_in_binGetDensFromFockprivate
SCF_stepGetDensFromFockprivate
SETGetDensFromFockstatic
set_cht_matrix_params(const int leavesSizeMax_, const int blocksize_)GetDensFromFockinline
set_diagonalization_params(ergo_real electronicTemperature_, symmMatrix &overlapMatrix_)GetDensFromFockinline
set_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_)GetDensFromFockinline
set_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_)GetDensFromFockinline
set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_)GetDensFromFockinline
set_gap_expected_lower_bound(ergo_real gap_expected_lower_bound_)GetDensFromFockinline
set_general_params(const int n_, mat::SizesAndBlocks const &matrixSizesAndBlocks_)GetDensFromFockinline
set_generate_figures(std::string str="")GetDensFromFockinline
set_invCholFactor(triangMatrix const &invCholFactor_, ergo_real invCholFactor_euclnorm_)GetDensFromFockinline
set_no_occupied_orbs(int noOfOccupiedOrbs_)GetDensFromFockinline
set_output_homo_and_lumo_eigenvectors()GetDensFromFockinline
set_overlapMatrix(symmMatrix &overlapMatrix_)GetDensFromFockinline
set_puri_compute_eigv_in_each_iteration()GetDensFromFockinline
set_puri_eig_acc_factor_for_guess(ergo_real puri_eig_acc_factor_for_guess_)GetDensFromFockinline
set_purification_create_m_files()GetDensFromFockinline
set_purification_ignore_failure()GetDensFromFockinline
set_purification_limits(ergo_real subspaceErrorLimit_, ergo_real eigvalueErrorLimit_=0, ergo_real puri_eig_acc_factor_for_guess=0)GetDensFromFockinline
set_purification_maxmul(ergo_real purification_maxmul_)GetDensFromFockinline
set_purification_use_rand_perturbation_for_alleigsint()GetDensFromFockinline
set_run_shift_and_square_method_on_F()GetDensFromFockinline
set_save_permuted_F_matrix_in_bin()GetDensFromFockinline
set_SCF_step(int step)GetDensFromFockinline
set_stats_prefix(std::string stats_prefix_)GetDensFromFockinline
set_stopCriterionNormPurification(mat::normType const stopCriterionNormPurification_)GetDensFromFockinline
set_store_all_eigenvalues_to_file()GetDensFromFockinline
set_subspaceErrorLimit(ergo_real subspaceErrorLimit_)GetDensFromFockinline
set_truncationNormPurification(mat::normType const truncationNormPurification_)GetDensFromFockinline
set_try_eigv_on_next_iteration_if_fail()GetDensFromFockinline
set_use_acceleration()GetDensFromFockinline
set_use_diag_on_error()GetDensFromFockinline
set_use_diag_on_error_guess()GetDensFromFockinline
set_use_diagonalization()GetDensFromFockinline
set_use_new_stopping_criterion()GetDensFromFockinline
set_use_prev_vector_as_initial_guess()GetDensFromFockinline
set_use_purification()GetDensFromFockinline
stats_prefixGetDensFromFockprivate
stopCriterionNormPurificationGetDensFromFockprivate
store_all_eigenvalues_to_fileGetDensFromFockprivate
subspaceErrorLimitGetDensFromFockprivate
truncationNormPurificationGetDensFromFockprivate
try_eigv_on_next_iteration_if_failGetDensFromFockprivate
UNDEF_VALUEGetDensFromFockstatic
UNDEF_VALUE_REALGetDensFromFockstatic
UNDEF_VALUE_STRINGGetDensFromFockstatic
UNDEF_VALUE_UINTGetDensFromFockstatic
UNSETGetDensFromFockstatic
unset_generate_figures()GetDensFromFockinline
unset_output_homo_and_lumo_eigenvectors()GetDensFromFockinline
unset_puri_compute_eigv_in_each_iteration()GetDensFromFockinline
unset_purification_create_m_files()GetDensFromFockinline
unset_purification_ignore_failure()GetDensFromFockinline
unset_purification_use_rand_perturbation_for_alleigsint()GetDensFromFockinline
unset_run_shift_and_square_method_on_F()GetDensFromFockinline
unset_save_permuted_F_matrix_in_bin()GetDensFromFockinline
unset_SCF_step()GetDensFromFockinline
unset_stats_prefix()GetDensFromFockinline
unset_store_all_eigenvalues_to_file()GetDensFromFockinline
unset_try_eigv_on_next_iteration_if_fail()GetDensFromFockinline
unset_use_acceleration()GetDensFromFockinline
unset_use_diag_on_error()GetDensFromFockinline
unset_use_diag_on_error_guess()GetDensFromFockinline
unset_use_diagonalization()GetDensFromFockinline
unset_use_new_stopping_criterion()GetDensFromFockinline
unset_use_prev_vector_as_initial_guess()GetDensFromFockinline
unset_use_purification()GetDensFromFockinline
use_accelerationGetDensFromFockprivate
use_diag_on_errorGetDensFromFockprivate
use_diag_on_error_guessGetDensFromFockprivate
use_diagonalizationGetDensFromFockprivate
use_new_stopping_criterionGetDensFromFockprivate
use_prev_vector_as_initial_guessGetDensFromFockprivate
use_purificationGetDensFromFockprivate
use_rand_perturbation_for_alleigsintGetDensFromFockprivate