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

define_basis_func_poly()

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().

define_basis_func_poly_special_6dfuncs()

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().

find_range_index()

int find_range_index ( int atomIndex, int noOfRanges, const basis_set_range_struct * rangeList )

static

Referenced by select_basis_set().

get_simple_primitives()

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

static

References BasisFuncStruct::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().

getSafeMaxDistance()

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().

output_basisinfo()

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.

select_basis_set()

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().

setup_shells_multi_basis()

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(), basisset_shell_struct::exponentList, ShellSpecStruct::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().

setup_shells_multi_basis_getcount()

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().

sort_shells()

int sort_shells ( ShellSpecStruct * list, ShellSpecStruct * listTemp, int n )

static

References sort_shells().

Referenced by BasisInfoStruct::addBasisfuncsForAtomList(), and sort_shells().