densfromf_sparse.cc File Reference

Routine get_dens_from_fock_sparse() for getting density matrix from a given Fock matrix using purification. More...

#include "densfromf_sparse.h"
#include "output.h"
#include <memory.h>
#include <stdio.h>
#include <math.h>
#include <fstream>
#include <sstream>
#include "utilities.h"
#include "matrix_utilities.h"
#include "TC2.h"
#include "PuriInfo.h"
#include "Purification.h"
#include "units.h"
#include "machine_epsilon.h"
#include "simple_purification.h"

Typedefs
typedef mat::DebugLevelLow	debugPolicy
typedef mat::PuriInfo< ergo_real, generalVector, debugPolicy >	puriInfoType
typedef mat::Purification< ergo_real, symmMatrix, debugPolicy >	purificationType
typedef mat::Interval< ergo_real >	intervalType
Functions
intervalType	getAllEigsInterval (int n, symmMatrix &F, mat::SizesAndBlocks const &matrixSizesAndBlocks, int use_rand_perturbation)
int	get_dens_from_fock_sparse (int n, int noOfOccupiedOrbs, symmMatrix &resultDens, ergo_real factor, symmMatrix const &Finput, intervalType &homoInterval_Finput, intervalType &lumoInterval_Finput, 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, 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, generalVector *eigVecLUMO, generalVector *eigVecHOMO)
Variables
static int	globalCounter = 0

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Detailed Description

Routine get_dens_from_fock_sparse() for getting density matrix from a given Fock matrix using purification.

Author:

: Elias Rudberg responsible.

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Typedef Documentation

typedef mat::DebugLevelLow debugPolicy

typedef mat::Interval<ergo_real> intervalType

typedef mat::Purification<ergo_real, symmMatrix, debugPolicy> purificationType

typedef mat::PuriInfo<ergo_real, generalVector, debugPolicy> puriInfoType

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Function Documentation

int get_dens_from_fock_sparse	(	int	n,
		int	noOfOccupiedOrbs,
		symmMatrix &	resultDens,
		ergo_real	factor,
		symmMatrix const &	Finput,
		intervalType &	homoInterval_Finput,
		intervalType &	lumoInterval_Finput,
		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,
		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,
		generalVector *	eigVecLUMO,
		generalVector *	eigVecHOMO
	)

Parameters:

n	System size.
noOfOccupiedOrbs	Number of occupied orbitals.
resultDens	(out) Resulting density matrix (D_S) in 'non-orthogonal basis'. ( D_S = Z*D_ort*ZT )
factor	Factor to scale the resulting density matrix. (for restricted vs unrestricted calc)
Finput	(in) Fock/Kohn-Sham matrix (F_S) in 'non-orthogonal basis'. (written to file)
homoInterval_Finput	(out) Output: Contains the homo eigenvalue of Finput.
lumoInterval_Finput	(out) Output: Contains the lumo eigenvalue of Finput.
invCholFactor	(in) Inverse Cholesky factor of S. (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 ( ZT*Finput*Z ). (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	(in) Requested accuracy in eigenvalues of D_ort.
subspaceErrorLimit	(in) Requested accuracy in the occupied subspace of D_ort.
truncationNormPurification	Norm to be used for truncation in, before, and after purification.
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.
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.
eigVecLUMO	LUMO eigenvector
eigVecHOMO	HOMO eigenvector

intervalType getAllEigsInterval	(	int	n,
		symmMatrix &	F,
		mat::SizesAndBlocks const &	matrixSizesAndBlocks,
		int	use_rand_perturbation
	)

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Variable Documentation

int globalCounter = 0 [static]

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