source/basisset/basisinfo.cc File Reference

Code for setting up basis functions starting from shells. More...

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include <string.h>
#include "basisinfo.h"
#include "basisset.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
#include "machine_epsilon.h"

Functions
int	output_basisinfo (const BasisInfoStruct &basisInfo)
static void	define_basis_func_poly (BasisFuncStruct *basisFunc, int polyIndex, const IntegralInfo &b)
static void	define_basis_func_poly_special_6dfuncs (BasisFuncStruct *basisFunc, const IntegralInfo &b)
static int	get_simple_primitives (BasisFuncStruct *currBasisFunc, DistributionSpecStruct *list, int nInput, int nListMax, const IntegralInfo &b, int use_6_d_funcs)
static int	sort_shells (ShellSpecStruct *list, ShellSpecStruct *listTemp, int n)
static int	find_range_index (int atomIndex, int noOfRanges, const basis_set_range_struct *rangeList)
static const basisset_info *	select_basis_set (int atomIndex, int noOfRanges, const basis_set_range_struct *rangeList, const basisset_info *basissetDefault)
static int	setup_shells_multi_basis_getcount (const Atom *atomList, int noOfAtoms, const basisset_info *basissetDefault, int noOfRanges, const basis_set_range_struct *rangeList)
	Returns number of shells needed to describe the electronic density for given molecule and basis set.
static int	setup_shells_multi_basis (const IntegralInfo &integralInfo, const Atom *atomList, int noOfAtoms, const basisset_info *basissetDefault, ShellSpecStruct *shell_list, int noOfShells, int noOfRanges, const basis_set_range_struct *rangeList, int use_6_d_funcs)
ergo_real	getSafeMaxDistance (const BasisInfoStruct &basisInfo)
	Compute safe upper limit for largest possible distance between any two basis functions in given basis set.

---

Detailed Description

Code for setting up basis functions starting from shells.

Author:

: Elias Rudberg responsible.

---

Function Documentation

static void define_basis_func_poly	(	BasisFuncStruct *	basisFunc,
		int	polyIndex,
		const IntegralInfo &	b
	)			[static]

References IntegralInfo::basis_func_poly_list, IntegralInfo::no_of_basis_func_polys, basis_func_poly_struct::noOfTerms, BasisFuncStruct::noOfTermsInPolynomial, BasisFuncStruct::poly, and basis_func_poly_struct::termList.

Referenced by get_simple_primitives().

static void define_basis_func_poly_special_6dfuncs	(	BasisFuncStruct *	basisFunc,
		const IntegralInfo &	b
	)			[static]

References basis_func_term_struct::coeff, BasisFuncStruct::functionNumber, monomial_info_struct::monomial_index_list, IntegralInfo::monomial_info, basis_func_term_struct::monomialID, basis_func_term_struct::monomialInts, BasisFuncStruct::noOfTermsInPolynomial, BasisFuncStruct::poly, and template_blas_sqrt().

Referenced by get_simple_primitives().

static int find_range_index	(	int	atomIndex,
		int	noOfRanges,
		const basis_set_range_struct *	rangeList
	)			[static]

Referenced by select_basis_set().

static int get_simple_primitives	(	BasisFuncStruct *	currBasisFunc,
		DistributionSpecStruct *	list,
		int	nInput,
		int	nListMax,
		const IntegralInfo &	b,
		int	use_6_d_funcs
	)			[static]

References BasisFuncStruct::centerCoords, DistributionSpecStruct::centerCoords, basis_func_term_struct::coeff, DistributionSpecStruct::coeff, BasisFuncStruct::coeffList, define_basis_func_poly(), define_basis_func_poly_special_6dfuncs(), do_output(), DistributionSpecStruct::exponent, BasisFuncStruct::exponentList, BasisFuncStruct::functionNumber, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, basis_func_term_struct::monomialInts, BasisFuncStruct::noOfContr, BasisFuncStruct::noOfTermsInPolynomial, BasisFuncStruct::poly, and BasisFuncStruct::shellType.

Referenced by SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc(), and BasisInfoStruct::getSimplePrimitivesAll().

ergo_real getSafeMaxDistance

(

const BasisInfoStruct &

basisInfo

)

Compute safe upper limit for largest possible distance between any two basis functions in given basis set.

References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, BasisInfoStruct::noOfBasisFuncs, and template_blas_sqrt().

int output_basisinfo

(

const BasisInfoStruct &

basisInfo

)

References ShellSpecStruct::centerCoords, ShellSpecStruct::coeffList, do_output(), ShellSpecStruct::exponentList, LOG_AREA_INTEGRALS, LOG_CAT_INFO, ShellSpecStruct::noOfContr, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and ShellSpecStruct::shellType.

static const basisset_info* select_basis_set	(	int	atomIndex,
		int	noOfRanges,
		const basis_set_range_struct *	rangeList,
		const basisset_info *	basissetDefault
	)			[static]

References basis_set_range_struct::basisset, and find_range_index().

Referenced by setup_shells_multi_basis(), and setup_shells_multi_basis_getcount().

static int setup_shells_multi_basis	(	const IntegralInfo &	integralInfo,
		const Atom *	atomList,
		int	noOfAtoms,
		const basisset_info *	basissetDefault,
		ShellSpecStruct *	shell_list,
		int	noOfShells,
		int	noOfRanges,
		const basis_set_range_struct *	rangeList,
		int	use_6_d_funcs
	)			[static]

References basisset_info::atoms, charge, basisset_shell_struct::coeffList, ShellSpecStruct::coeffList, basisset_shell_struct::contrCount, do_output(), ShellSpecStruct::exponentList, basisset_shell_struct::exponentList, SquareFuncIntegrator::getShellFactor(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, MAX_NO_OF_CONTR_GAUSSIANS, ShellSpecStruct::noOfBasisFuncs, ShellSpecStruct::noOfContr, select_basis_set(), basisset_shell_struct::shell_ID, ShellSpecStruct::shell_ID, ShellSpecStruct::shellType, ShellSpecStruct::startIndexInMatrix, and basisset_shell_struct::type.

Referenced by BasisInfoStruct::addBasisfuncsForAtomList().

static int setup_shells_multi_basis_getcount	(	const Atom *	atomList,
		int	noOfAtoms,
		const basisset_info *	basissetDefault,
		int	noOfRanges,
		const basis_set_range_struct *	rangeList
	)			[static]

Returns number of shells needed to describe the electronic density for given molecule and basis set.

Parameters:

	atomList	list of atoms
	noOfAtoms	the length of atomList
	basissetDefault	the basis set to be used for all atoms but those specified by rangeList.
	noOfRanges	the length of rangeList.
	rangeList	A list of atoms that should get some other, specified basis set.

Returns:

the number of basis set shells.

References basisset_info::atoms, charge, do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, and select_basis_set().

Referenced by BasisInfoStruct::addBasisfuncsForAtomList().

static int sort_shells	(	ShellSpecStruct *	list,
		ShellSpecStruct *	listTemp,
		int	n
	)			[static]

Referenced by BasisInfoStruct::addBasisfuncsForAtomList().