densfromf_stochastic.cc File Reference

Routine get_dens_from_fock_stochastic() for getting density matrix from a given Fock matrix using stochastic orbitals. More...

#include "densfromf_stochastic.h"
#include "utilities.h"
#include "AllocatorManager.h"
#include <math.h>

Functions
static ergo_real	get_scalar_product (const std::vector< ergo_real > &a, const std::vector< ergo_real > &b)
static int	verify_that_vector_is_normalized (const std::vector< ergo_real > &v)
int	get_dens_from_fock_stochastic (int n, int noOfOccupiedOrbs, symmMatrix &resultDens, ergo_real factor, symmMatrix const &Finput, triangMatrix const &invCholFactor, mat::SizesAndBlocks const &matrixSizesAndBlocks, const std::vector< std::vector< ergo_real > > stochastic_orbitals)

Detailed Description

Routine get_dens_from_fock_stochastic() for getting density matrix from a given Fock matrix using stochastic orbitals.

Author

: Elias Rudberg responsible.

Function Documentation

int get_dens_from_fock_stochastic	(	int	n,
		int	noOfOccupiedOrbs,
		symmMatrix &	resultDens,
		ergo_real	factor,
		symmMatrix const &	Finput,
		triangMatrix const &	invCholFactor,
		mat::SizesAndBlocks const &	matrixSizesAndBlocks,
		const std::vector< std::vector< ergo_real > >	stochastic_orbitals
	)

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)
invCholFactor	(in) Inverse Cholesky factor of S. (written to file)
matrixSizesAndBlocks	Information about HML matrix block sizes etc.
stochastic_orbitals	Vector of stochastic orbitals.

References A, mat::MatrixSymmetric< Treal, Tmatrix >::assignFromFull(), do_output(), mat::MatrixGeneral< Treal, Tmatrix >::fullMatrix(), get_scalar_product(), mat::AllocatorManager< Treal >::getStatistics(), mat::AllocatorManager< Treal >::instance(), LOG_AREA_DENSFROMF, LOG_CAT_ERROR, LOG_CAT_INFO, output_current_memory_usage(), Util::TimeMeter::print(), mat::FileWritable::readFromFile(), mat::syev(), mat::transpose(), and verify_that_vector_is_normalized().

Referenced by get_dens_from_fock_general().

static ergo_real get_scalar_product ( const std::vector< ergo_real > &  a, const std::vector< ergo_real > &  b  )

static

Referenced by get_dens_from_fock_stochastic().

static int verify_that_vector_is_normalized ( const std::vector< ergo_real > &  v )

static

References do_output(), LOG_AREA_DENSFROMF, and LOG_CAT_ERROR.

Referenced by get_dens_from_fock_stochastic().