GetDensFromFock Member List

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

blocksize	GetDensFromFock	private
BOOL_FALSE	GetDensFromFock	static
BOOL_TRUE	GetDensFromFock	static
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_files	GetDensFromFock	private
D_ort_prev	GetDensFromFock	private
do_restricted_calculations()	GetDensFromFock	inline
do_unrestricted_calculations()	GetDensFromFock	inline
eigensolver_accuracy	GetDensFromFock	private
eigensolver_maxiter	GetDensFromFock	private
eigenvectors_iterative_method	GetDensFromFock	private
eigenvectors_method	GetDensFromFock	private
eigValOCC	GetDensFromFock	private
eigvalueErrorLimit	GetDensFromFock	private
eigValUNOCC	GetDensFromFock	private
eigVecOCC	GetDensFromFock	private
eigVecUNOCC	GetDensFromFock	private
electronicTemperature	GetDensFromFock	private
factor	GetDensFromFock	private
file_for_basic_types	GetDensFromFock	private
filenameD_ort_prev	GetDensFromFock	private
filenameeigVecHOMO	GetDensFromFock	private
filenameeigVecLUMO	GetDensFromFock	private
filenameF_ort_prev	GetDensFromFock	private
filenameFinput	GetDensFromFock	private
filenameinvCholFactor	GetDensFromFock	private
filenameOverlap	GetDensFromFock	private
gap_expected_lower_bound	GetDensFromFock	private
get_computed_eigenpairs(std::vector< generalVector > &eigVecUNOCCref, std::vector< generalVector > &eigVecOCCref, std::vector< ergo_real > &eigValUNOCCref, std::vector< ergo_real > &eigValOCCref)	GetDensFromFock	inline
get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev)	GetDensFromFock
get_dens_from_fock_sparse(symmMatrix &F, symmMatrix &resultDens, symmMatrix &F_ort_prev)	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
go_back_X_iter_proj_method	GetDensFromFock	private
homoInterval_F_ort_prev	GetDensFromFock	private
homoInterval_Finput	GetDensFromFock	private
ignore_purification_failure	GetDensFromFock	private
invCholFactor	GetDensFromFock	private
invCholFactor_euclnorm	GetDensFromFock	private
jump_over_X_iter_proj_method	GetDensFromFock	private
leavesSizeMax	GetDensFromFock	private
lumoInterval_F_ort_prev	GetDensFromFock	private
lumoInterval_Finput	GetDensFromFock	private
matrixSizesAndBlocks	GetDensFromFock	private
maxMul	GetDensFromFock	private
n	GetDensFromFock	private
NA_STRING	GetDensFromFock	static
noOfOccupiedOrbs	GetDensFromFock	private
number_of_occupied_eigenvectors	GetDensFromFock	private
number_of_unoccupied_eigenvectors	GetDensFromFock	private
output_homo_and_lumo_eigenvectors	GetDensFromFock	private
overlapMatrix	GetDensFromFock	private
plot_puri_results	GetDensFromFock	private
plot_puri_results_str	GetDensFromFock	private
puri_compute_eigv_in_each_iteration	GetDensFromFock	private
puri_eig_acc_factor_for_guess	GetDensFromFock	private
puri_stats	GetDensFromFock	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
resultEntropyTerm	GetDensFromFock	private
run_shift_and_square_method_on_F	GetDensFromFock	private
save_permuted_F_matrix_in_bin	GetDensFromFock	private
SCF_step	GetDensFromFock	private
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_number_of_eigenvectors_to_compute(int occ, int unocc)	GetDensFromFock	inline
set_output_homo_and_lumo_eigenvectors()	GetDensFromFock	inline
set_overlapMatrix(symmMatrix &overlapMatrix_)	GetDensFromFock	inline
set_projection_method_params(int go_back, int step)	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_prefix	GetDensFromFock	private
stopCriterionNormPurification	GetDensFromFock	private
store_all_eigenvalues_to_file	GetDensFromFock	private
subspaceErrorLimit	GetDensFromFock	private
truncationNormPurification	GetDensFromFock	private
try_eigv_on_next_iteration_if_fail	GetDensFromFock	private
UNDEF_VALUE_UINT	GetDensFromFock	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_acceleration	GetDensFromFock	private
use_diag_on_error	GetDensFromFock	private
use_diag_on_error_guess	GetDensFromFock	private
use_diagonalization	GetDensFromFock	private
use_new_stopping_criterion	GetDensFromFock	private
use_prev_vector_as_initial_guess	GetDensFromFock	private
use_purification	GetDensFromFock	private
use_rand_perturbation_for_alleigsint	GetDensFromFock	private