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 int	define_basis_func_poly (BasisFuncStruct *basisFunc, int polyIndex, 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_struct *	select_basis_set (int atomIndex, int noOfRanges, const basis_set_range_struct *rangeList, const basisset_struct *basissetDefault)
static int	setup_shells_multi_basis_getcount (const Molecule &molecule, const basisset_struct *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 Molecule &molecule, const basisset_struct *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.

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Detailed Description

Code for setting up basis functions starting from shells.

Author:

: Elias Rudberg responsible.

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Function Documentation

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

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

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

ergo_real getSafeMaxDistance

(

const BasisInfoStruct &

basisInfo

)

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

int output_basisinfo

(

const BasisInfoStruct &

basisInfo

)

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

static int setup_shells_multi_basis	(	const IntegralInfo &	integralInfo,
		const Molecule &	molecule,
		const basisset_struct *	basissetDefault,
		ShellSpecStruct *	shell_list,
		int	noOfShells,
		int	noOfRanges,
		const basis_set_range_struct *	rangeList,
		int	use_6_d_funcs
	)			[static]

static int setup_shells_multi_basis_getcount	(	const Molecule &	molecule,
		const basisset_struct *	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:

	molecule	a molecule for which the shells are to be counted.
	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.

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

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