ergo
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Code for setting up basis functions starting from shells. More...
#include <stdlib.h>
#include "realtype.h"
#include "integral_info.h"
#include "molecule.h"
#include "basisset.h"
Go to the source code of this file.
Classes | |
struct | DistributionSpecStruct |
struct | DistributionSpecStructLabeled |
struct | ShellSpecStruct |
struct | BasisFuncStruct |
struct | basis_set_range_struct |
struct | BasissetNameRange |
struct | BasisInfoStruct |
struct | SquareFuncIntegrator |
Provides temporary storage for compute_integral_of_square_of_basis_func. More... | |
Macros | |
#define | MAX_NO_OF_CONTR_GAUSSIANS 20 |
Functions | |
int | get_basis_funcs (BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo, int do_normalization) |
int | get_simple_primitives_all (BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo) |
int | output_basisinfo (const BasisInfoStruct &basisInfo) |
ergo_real | getSafeMaxDistance (const BasisInfoStruct &basisInfo) |
Compute safe upper limit for largest possible distance between any two basis functions in given basis set. More... | |
Code for setting up basis functions starting from shells.
#define MAX_NO_OF_CONTR_GAUSSIANS 20 |
Referenced by setup_shells_multi_basis().
int get_basis_funcs | ( | BasisInfoStruct * | basisInfo, |
const IntegralInfo * | integralInfo, | ||
int | do_normalization | ||
) |
int get_simple_primitives_all | ( | BasisInfoStruct * | basisInfo, |
const IntegralInfo * | integralInfo | ||
) |
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 | ) |