source/utilities/densitymanager.cc File Reference

Functionality for working with the electron density as a function of space, for a given basis set and density matrix. More...

#include <stdlib.h>
#include <memory.h>
#include <math.h>
#include "memorymanag.h"
#include "output.h"
#include "densitymanager.h"
#include "pi.h"
#include "integrals_general.h"
#include "template_blas_common.h"

Defines
#define	EXPONENT_DIFF_LIMIT 1e-22
#define	DISTR_CENTER_DIST_LIMIT 1e-22
#define	MAX_DISTR_IN_TEMP_LIST 888
#define	MAX_DISTR_IN_TEMP_LIST 888
Functions
static ergo_real	compute_1d_gaussian_integral_recursive (ergo_real a, ergo_real b, int n, ergo_real alpha)
static ergo_real	compute_integral_over_box (DistributionSpecStruct distr, ergo_real minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
ergo_real	integrate_density_in_box (int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
ergo_real	integrate_density_in_box_2 (int nPrims, DistributionSpecStruct rho, ergo_real minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd)
int	get_no_of_primitives_for_density (ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
static int	do_merge_sort_distrs (int n, DistributionSpecStruct list, DistributionSpecStruct workList)
int	get_density (const BasisInfoStruct &basisInfo, const ergo_real dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct resultRho)

Detailed Description

Functionality for working with the electron density as a function of space, for a given basis set and density matrix.

Author:: : Elias Rudberg responsible

Define Documentation

#define DISTR_CENTER_DIST_LIMIT 1e-22

#define EXPONENT_DIFF_LIMIT 1e-22

#define MAX_DISTR_IN_TEMP_LIST 888

Referenced by get_density(), and get_no_of_primitives_for_density().

Function Documentation

static ergo_real compute_1d_gaussian_integral_recursive	(	ergo_real	a,
		ergo_real	b,
		int	n,
		ergo_real	alpha
	)			`[static]`

References do_output(), LOG_AREA_MAIN, LOG_CAT_ERROR, pi, template_blas_erf(), template_blas_exp(), template_blas_pow(), and template_blas_sqrt().

Referenced by compute_integral_over_box().

static ergo_real compute_integral_over_box	(	DistributionSpecStruct *	distr,
		ergo_real *	minVect,
		ergo_real *	maxVect,
		std::vector< int >	monomialIntsAdd = `std::vector<int>(3, 0)`
	)			`[static]`

References DistributionSpecStruct::centerCoords, DistributionSpecStruct::coeff, compute_1d_gaussian_integral_recursive(), DistributionSpecStruct::exponent, and DistributionSpecStruct::monomialInts.

Referenced by integrate_density_in_box(), and integrate_density_in_box_2().

static int do_merge_sort_distrs	(	int	n,
		DistributionSpecStruct *	list,
		DistributionSpecStruct *	workList
	)			`[static]`

References do_output(), DistributionSpecStruct::exponent, LOG_AREA_MAIN, LOG_CAT_ERROR, and DistributionSpecStruct::monomialInts.

Referenced by get_density().

int get_density	(	const BasisInfoStruct &	basisInfo,
		const ergo_real *	dmat,
		ergo_real	cutoff,
		int	maxCountRho,
		DistributionSpecStruct *	resultRho
	)

References DistributionSpecStruct::coeff, DISTR_CENTER_DIST_LIMIT, do_merge_sort_distrs(), do_output(), ergo_free(), ergo_malloc(), EXPONENT_DIFF_LIMIT, get_product_simple_primitives(), LOG_AREA_MAIN, LOG_CAT_ERROR, MAX_DISTR_IN_TEMP_LIST, BasisInfoStruct::noOfBasisFuncs, pi, template_blas_fabs(), and template_blas_sqrt().

int get_no_of_primitives_for_density	(	ergo_real	cutoff,
		const ergo_real *	dmat,
		const BasisInfoStruct &	basisInfo
	)

References DistributionSpecStruct::coeff, do_output(), get_product_simple_primitives(), LOG_AREA_MAIN, LOG_CAT_ERROR, MAX_DISTR_IN_TEMP_LIST, BasisInfoStruct::noOfBasisFuncs, and template_blas_fabs().

Referenced by do_density_images().

ergo_real integrate_density_in_box	(	int	nPrims,
		DistributionSpecStruct *	rho,
		ergo_real	mid_x,
		ergo_real	mid_y,
		ergo_real	mid_z,
		ergo_real	box_width
	)

References compute_integral_over_box().

ergo_real integrate_density_in_box_2	(	int	nPrims,
		DistributionSpecStruct *	rho,
		ergo_real *	minVect,
		ergo_real *	maxVect,
		std::vector< int >	monomialIntsAdd
	)