#include "realtype.h"
#include "matrix_typedefs.h"

Functions
int	get_dens_from_fock_general (int n, int noOfOccupiedOrbs, int use_diagonalization, int use_diag_if_puri_fail, ergo_real electronicTemperature, symmMatrix &resultDens, ergo_real factor, ergo_real &resultEntropyTerm, symmMatrix &Finput, intervalType &homoInterval_Finput, intervalType &lumoInterval_Finput, symmMatrix &overlapMatrix, triangMatrix const &invCholFactor, ergo_real invCholFactor_euclnorm, ergo_real gap_expected_lower_bound, mat::SizesAndBlocks const &matrixSizesAndBlocks, symmMatrix &F_ort_prev, intervalType &homoInterval_F_ort_prev, intervalType &lumoInterval_F_ort_prev, ergo_real eigvalueErrorLimit, ergo_real subspaceErrorLimit, mat::normType const truncationNormPurification, int maxMul, int create_m_files, int ignore_purification_failure, int use_rand_perturbation_for_alleigsint, int use_stochastic_orbitals, const std::vector< std::vector< ergo_real > > stochastic_orbitals, std::string stats_prefix, std::map< std::string, double > &puri_stats, int do_sparsity_investigation, int sparsity_plots_resolution_m, int do_comparison_to_simple_purification, int do_puri_mmul_tests, generalVector eigVecLUMO=0, generalVector eigVecHOMO=0)

Function Documentation

int get_dens_from_fock_general	(	int	n,
		int	noOfOccupiedOrbs,
		int	use_diagonalization,
		int	use_diag_if_puri_fail,
		ergo_real	electronicTemperature,
		symmMatrix &	resultDens,
		ergo_real	factor,
		ergo_real &	resultEntropyTerm,
		symmMatrix &	Finput,
		intervalType &	homoInterval_Finput,
		intervalType &	lumoInterval_Finput,
		symmMatrix &	overlapMatrix,
		triangMatrix const &	invCholFactor,
		ergo_real	invCholFactor_euclnorm,
		ergo_real	gap_expected_lower_bound,
		mat::SizesAndBlocks const &	matrixSizesAndBlocks,
		symmMatrix &	F_ort_prev,
		intervalType &	homoInterval_F_ort_prev,
		intervalType &	lumoInterval_F_ort_prev,
		ergo_real	eigvalueErrorLimit,
		ergo_real	subspaceErrorLimit,
		mat::normType const	truncationNormPurification,
		int	maxMul,
		int	create_m_files,
		int	ignore_purification_failure,
		int	use_rand_perturbation_for_alleigsint,
		int	use_stochastic_orbitals,
		const std::vector< std::vector< ergo_real > >	stochastic_orbitals,
		std::string	stats_prefix,
		std::map< std::string, double > &	puri_stats,
		int	do_sparsity_investigation,
		int	sparsity_plots_resolution_m,
		int	do_comparison_to_simple_purification,
		int	do_puri_mmul_tests,
		generalVector *	eigVecLUMO = `0`,
		generalVector *	eigVecHOMO = `0`
	)

Parameters

n	System size.
noOfOccupiedOrbs	Number of occupied orbitals.
use_diagonalization	Flag to turn on diagonalization.
use_diag_if_puri_fail	Flag to fall back on diagonalization if purification fails.
electronicTemperature	Electronic temperature.
resultDens	Density matrix. (output)
factor	Factor to scale the resulting density matrix. (for restricted vs unrestricted calc)
resultEntropyTerm	Electronic entropy term, computed if electronicTemperature > 0.
Finput	Effective Hamiltonian matrix (input, written to file)
homoInterval_Finput	(out) Output: Contains the homo eigenvalue of Finput.
lumoInterval_Finput	(out) Output: Contains the lumo eigenvalue of Finput.
overlapMatrix	Overlap matrix.
invCholFactor	Inverse Cholesky factor (input, written to file)
invCholFactor_euclnorm	Euclidean norm of inverse Cholesky factor.
gap_expected_lower_bound	Expected lower bound for the gap to be used in early iterations.
matrixSizesAndBlocks	Information about HML matrix block sizes etc.
F_ort_prev	(in/out) Input: Previous F matrix in orthogonal basis. (written to file) Output: New F matrix in orthogonal basis ( ZTFinputZ ). (written to file)
homoInterval_F_ort_prev	(in/out) Input: Contains the homo eigenvalue of F_ort_prev. Output: Contains the homo eigenvalue of F_ort_prev.
lumoInterval_F_ort_prev	(in/out) Input: Contains the lumo eigenvalue of F_ort_prev. Output: Contains the lumo eigenvalue of F_ort_prev.
eigvalueErrorLimit	Tolerated deviation of eigenvalues from 0 and 1 in the computed density matrix.
subspaceErrorLimit	Tolerated error in the occupied subspace as measured by the sinus of the largest canonical angle.
truncationNormPurification	Norm to be used for truncation.
maxMul	Maximum allowed number of matrix multiplications.
create_m_files	Flag to create m-files with information about the purification process.
ignore_purification_failure	Continue even if purification fails to converge.
use_rand_perturbation_for_alleigsint	Apply a random perturbation to (try to) improve the convergence speed of Lanczos calculation of extremal eigenvalues.
use_stochastic_orbitals	Use stochastic orbitals instead of standard density matrix construction.
stochastic_orbitals	Vector of stochastic orbitals (empty vector if stochastic orbitals not used).
stats_prefix	Prefix to be added to statistics files.
puri_stats	Map to store stats for purification.
do_sparsity_investigation	Flag to turn on sparsity investigation.
sparsity_plots_resolution_m	Resolution in element magnitude histograms.
do_comparison_to_simple_purification	Flag to turn on comparison to simple purification.
do_puri_mmul_tests	Flag to turn on purification matrix-matrix multiplication tests.
eigVecLUMO	LUMO eigenvector
eigVecHOMO	HOMO eigenvector

References mat::VectorGeneral< Treal, Tvector >::assign_from_full(), mat::MatrixSymmetric< Treal, Tmatrix >::assignFromFull(), mat::MatrixBase< Treal, Tmatrix >::clear(), do_output(), mat::MatrixGeneral< Treal, Tmatrix >::fullMatrix(), get_dens_from_fock_full(), get_dens_from_fock_sparse(), get_dens_from_fock_stochastic(), LOG_AREA_SCF, LOG_CAT_ERROR, LOG_CAT_INFO, mat::FileWritable::readFromFile(), and mat::FileWritable::writeToFile().

Referenced by SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_restricted::get_new_density_matrix(), SCF_unrestricted::get_new_density_matrix(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), and load_density_and_project_sparse().

Functions

Function Documentation