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_structselect_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.


Detailed Description

Code for setting up basis functions starting from shells.

Author:
: Elias Rudberg responsible.

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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