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