GetDensFromFock Member List

This is the complete list of members for GetDensFromFock, including all inherited members.
blocksizeGetDensFromFock [private]
clean_eigs_intervals()GetDensFromFock [inline]
clean_puri_stats()GetDensFromFock [inline]
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_)GetDensFromFock [inline]
compute_eigenvectors_extra(int puri_compute_eigv_in_each_iteration_, int run_shift_and_square_method_on_F_)GetDensFromFock [inline]
create_checkpoint(symmMatrix &Finput, symmMatrix &F_ort_prev, generalVector *eigVecLUMO, generalVector *eigVecHOMO, std::string IDstr)GetDensFromFock
create_m_filesGetDensFromFock [private]
D_ort_prevGetDensFromFock [private]
do_restricted_calculations()GetDensFromFock [inline]
do_unrestricted_calculations()GetDensFromFock [inline]
eigensolver_accuracyGetDensFromFock [private]
eigensolver_maxiterGetDensFromFock [private]
eigenvectors_iterative_methodGetDensFromFock [private]
eigenvectors_methodGetDensFromFock [private]
eigvalueErrorLimitGetDensFromFock [private]
electronicTemperatureGetDensFromFock [private]
factorGetDensFromFock [private]
file_for_basic_typesGetDensFromFock [private]
filenameD_ort_prevGetDensFromFock [private]
filenameeigVecHOMOGetDensFromFock [private]
filenameeigVecLUMOGetDensFromFock [private]
filenameF_ort_prevGetDensFromFock [private]
filenameFinputGetDensFromFock [private]
filenameinvCholFactorGetDensFromFock [private]
filenameOverlapGetDensFromFock [private]
gap_expected_lower_boundGetDensFromFock [private]
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_) const GetDensFromFock [inline]
get_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_) const GetDensFromFock [inline]
get_eigvalueErrorLimit() const GetDensFromFock [inline]
get_output_homo_and_lumo_eigenvectors() const GetDensFromFock [inline]
get_puri_compute_eigv_in_each_iteration()GetDensFromFock [inline]
get_puri_eig_acc_factor_for_guess() const GetDensFromFock [inline]
get_puri_stats(std::map< std::string, double > &puri_stats_) const GetDensFromFock [inline]
get_purification_create_m_files() const GetDensFromFock [inline]
get_purification_ignore_failure() const GetDensFromFock [inline]
get_result_entropy_term() const GetDensFromFock [inline]
get_run_shift_and_square_method_on_F()GetDensFromFock [inline]
get_save_permuted_F_matrix_in_bin()GetDensFromFock [inline]
get_SizesAndBlocks(mat::SizesAndBlocks &matrixSizesAndBlocks_) const GetDensFromFock [inline]
get_stats_prefix() const GetDensFromFock [inline]
get_store_all_eigenvalues_to_file() const GetDensFromFock [inline]
get_subspaceErrorLimit() const GetDensFromFock [inline]
get_try_eigv_on_next_iteration_if_fail()GetDensFromFock [inline]
get_use_acceleration() const GetDensFromFock [inline]
get_use_diag_on_error() const GetDensFromFock [inline]
get_use_diag_on_error_guess() const GetDensFromFock [inline]
get_use_diagonalization() const GetDensFromFock [inline]
get_use_new_stopping_criterion() const GetDensFromFock [inline]
get_use_prev_vector_as_initial_guess()GetDensFromFock [inline]
get_use_purification() const GetDensFromFock [inline]
get_use_rand_perturbation_for_alleigsint() const GetDensFromFock [inline]
GetDensFromFock()GetDensFromFock [inline]
homoInterval_F_ort_prevGetDensFromFock [private]
homoInterval_FinputGetDensFromFock [private]
ignore_purification_failureGetDensFromFock [private]
invCholFactorGetDensFromFock [private]
invCholFactor_euclnormGetDensFromFock [private]
leavesSizeMaxGetDensFromFock [private]
lumoInterval_F_ort_prevGetDensFromFock [private]
lumoInterval_FinputGetDensFromFock [private]
matrixSizesAndBlocksGetDensFromFock [private]
maxMulGetDensFromFock [private]
nGetDensFromFock [private]
noOfOccupiedOrbsGetDensFromFock [private]
output_homo_and_lumo_eigenvectorsGetDensFromFock [private]
overlapMatrixGetDensFromFock [private]
plot_puri_resultsGetDensFromFock [private]
plot_puri_results_strGetDensFromFock [private]
puri_compute_eigv_in_each_iterationGetDensFromFock [private]
puri_eig_acc_factor_for_guessGetDensFromFock [private]
puri_statsGetDensFromFock [private]
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)GetDensFromFock [static]
resultEntropyTermGetDensFromFock [private]
run_shift_and_square_method_on_FGetDensFromFock [private]
save_permuted_F_matrix_in_binGetDensFromFock [private]
SCF_stepGetDensFromFock [private]
SETGetDensFromFock [static]
set_cht_matrix_params(const int leavesSizeMax_, const int blocksize_)GetDensFromFock [inline]
set_diagonalization_params(ergo_real electronicTemperature_, symmMatrix &overlapMatrix_)GetDensFromFock [inline]
set_eigs_F_ort_prev(intervalType &homoInterval_F_ort_prev_, intervalType &lumoInterval_F_ort_prev_)GetDensFromFock [inline]
set_eigs_Fprev(intervalType &homoInterval_Finput_, intervalType &lumoInterval_Finput_)GetDensFromFock [inline]
set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_)GetDensFromFock [inline]
set_gap_expected_lower_bound(ergo_real gap_expected_lower_bound_)GetDensFromFock [inline]
set_general_params(const int n_, mat::SizesAndBlocks const &matrixSizesAndBlocks_)GetDensFromFock [inline]
set_generate_figures(std::string str="")GetDensFromFock [inline]
set_invCholFactor(triangMatrix const &invCholFactor_, ergo_real invCholFactor_euclnorm_)GetDensFromFock [inline]
set_no_occupied_orbs(int noOfOccupiedOrbs_)GetDensFromFock [inline]
set_output_homo_and_lumo_eigenvectors()GetDensFromFock [inline]
set_overlapMatrix(symmMatrix &overlapMatrix_)GetDensFromFock [inline]
set_puri_compute_eigv_in_each_iteration()GetDensFromFock [inline]
set_puri_eig_acc_factor_for_guess(ergo_real puri_eig_acc_factor_for_guess_)GetDensFromFock [inline]
set_purification_create_m_files()GetDensFromFock [inline]
set_purification_ignore_failure()GetDensFromFock [inline]
set_purification_limits(ergo_real subspaceErrorLimit_, ergo_real eigvalueErrorLimit_=0, ergo_real puri_eig_acc_factor_for_guess=0)GetDensFromFock [inline]
set_purification_maxmul(ergo_real purification_maxmul_)GetDensFromFock [inline]
set_purification_use_rand_perturbation_for_alleigsint()GetDensFromFock [inline]
set_run_shift_and_square_method_on_F()GetDensFromFock [inline]
set_save_permuted_F_matrix_in_bin()GetDensFromFock [inline]
set_SCF_step(int step)GetDensFromFock [inline]
set_stats_prefix(std::string stats_prefix_)GetDensFromFock [inline]
set_stopCriterionNormPurification(mat::normType const stopCriterionNormPurification_)GetDensFromFock [inline]
set_store_all_eigenvalues_to_file()GetDensFromFock [inline]
set_subspaceErrorLimit(ergo_real subspaceErrorLimit_)GetDensFromFock [inline]
set_truncationNormPurification(mat::normType const truncationNormPurification_)GetDensFromFock [inline]
set_try_eigv_on_next_iteration_if_fail()GetDensFromFock [inline]
set_use_acceleration()GetDensFromFock [inline]
set_use_diag_on_error()GetDensFromFock [inline]
set_use_diag_on_error_guess()GetDensFromFock [inline]
set_use_diagonalization()GetDensFromFock [inline]
set_use_new_stopping_criterion()GetDensFromFock [inline]
set_use_prev_vector_as_initial_guess()GetDensFromFock [inline]
set_use_purification()GetDensFromFock [inline]
stats_prefixGetDensFromFock [private]
stopCriterionNormPurificationGetDensFromFock [private]
store_all_eigenvalues_to_fileGetDensFromFock [private]
subspaceErrorLimitGetDensFromFock [private]
truncationNormPurificationGetDensFromFock [private]
try_eigv_on_next_iteration_if_failGetDensFromFock [private]
UNDEF_VALUEGetDensFromFock [static]
UNDEF_VALUE_REALGetDensFromFock [static]
UNDEF_VALUE_STRINGGetDensFromFock [static]
UNDEF_VALUE_UINTGetDensFromFock [static]
UNSETGetDensFromFock [static]
unset_generate_figures()GetDensFromFock [inline]
unset_output_homo_and_lumo_eigenvectors()GetDensFromFock [inline]
unset_puri_compute_eigv_in_each_iteration()GetDensFromFock [inline]
unset_purification_create_m_files()GetDensFromFock [inline]
unset_purification_ignore_failure()GetDensFromFock [inline]
unset_purification_use_rand_perturbation_for_alleigsint()GetDensFromFock [inline]
unset_run_shift_and_square_method_on_F()GetDensFromFock [inline]
unset_save_permuted_F_matrix_in_bin()GetDensFromFock [inline]
unset_SCF_step()GetDensFromFock [inline]
unset_stats_prefix()GetDensFromFock [inline]
unset_store_all_eigenvalues_to_file()GetDensFromFock [inline]
unset_try_eigv_on_next_iteration_if_fail()GetDensFromFock [inline]
unset_use_acceleration()GetDensFromFock [inline]
unset_use_diag_on_error()GetDensFromFock [inline]
unset_use_diag_on_error_guess()GetDensFromFock [inline]
unset_use_diagonalization()GetDensFromFock [inline]
unset_use_new_stopping_criterion()GetDensFromFock [inline]
unset_use_prev_vector_as_initial_guess()GetDensFromFock [inline]
unset_use_purification()GetDensFromFock [inline]
use_accelerationGetDensFromFock [private]
use_diag_on_errorGetDensFromFock [private]
use_diag_on_error_guessGetDensFromFock [private]
use_diagonalizationGetDensFromFock [private]
use_new_stopping_criterionGetDensFromFock [private]
use_prev_vector_as_initial_guessGetDensFromFock [private]
use_purificationGetDensFromFock [private]
use_rand_perturbation_for_alleigsintGetDensFromFock [private]

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