Represents a single shell of contracted, Cartesian, Gaussian primitives.
More...
#include <molecularbasis.h>
|
| ContractedGaussianShell () |
|
| ContractedGaussianShell (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, bool donorm=true) |
|
int | angular_momentum () const |
| Returns the shell angular momentum.
|
|
double * | eval (double rsq, double x, double y, double z, double *bf) const |
| Evaluates the entire shell returning the incremented result pointer.
|
|
double | eval_radial (double rsq) const |
| Evaluates the radial part of the contracted function.
|
|
const std::vector< double > & | get_coeff () const |
| Returns a const reference to the coefficients.
|
|
const char * | get_desc (int ibf) const |
| Returns a string description of the basis function type.
|
|
const std::vector< double > & | get_expnt () const |
| Returns a const reference to the exponents.
|
|
int | nbf () const |
| Returns the number of basis functions in the shell.
|
|
int | nprim () const |
| Returns the number of primitives in the contraction.
|
|
double | rangesq () const |
| Returns square of the distance beyond which function is less than 1e-8.
|
|
template<typename Archive > |
void | serialize (Archive &ar) |
|
|
std::vector< double > | coeff |
|
std::vector< double > | expnt |
|
int | numbf |
| Number of basis functions in shell (type+1)*(type+2)/2.
|
|
double | rsqmax |
|
int | type |
| Angular momentum = 0, 1, 2, ...
|
|
Represents a single shell of contracted, Cartesian, Gaussian primitives.
◆ ContractedGaussianShell() [1/2]
ContractedGaussianShell::ContractedGaussianShell |
( |
| ) |
|
|
inline |
◆ ContractedGaussianShell() [2/2]
ContractedGaussianShell::ContractedGaussianShell |
( |
int |
type, |
|
|
const std::vector< double > & |
coeff, |
|
|
const std::vector< double > & |
expnt, |
|
|
bool |
donorm = true |
|
) |
| |
|
inline |
◆ angular_momentum()
int ContractedGaussianShell::angular_momentum |
( |
| ) |
const |
|
inline |
Returns the shell angular momentum.
References type.
◆ eval()
double * ContractedGaussianShell::eval |
( |
double |
rsq, |
|
|
double |
x, |
|
|
double |
y, |
|
|
double |
z, |
|
|
double * |
bf |
|
) |
| const |
|
inline |
◆ eval_radial()
double ContractedGaussianShell::eval_radial |
( |
double |
rsq | ) |
const |
|
inline |
◆ get_coeff()
const std::vector< double > & ContractedGaussianShell::get_coeff |
( |
| ) |
const |
|
inline |
Returns a const reference to the coefficients.
References coeff.
◆ get_desc()
const char * ContractedGaussianShell::get_desc |
( |
int |
ibf | ) |
const |
|
inline |
◆ get_expnt()
const std::vector< double > & ContractedGaussianShell::get_expnt |
( |
| ) |
const |
|
inline |
Returns a const reference to the exponents.
References expnt.
◆ nbf()
int ContractedGaussianShell::nbf |
( |
| ) |
const |
|
inline |
◆ normalize()
void ContractedGaussianShell::normalize |
( |
| ) |
|
|
inlineprivate |
◆ nprim()
int ContractedGaussianShell::nprim |
( |
| ) |
const |
|
inline |
Returns the number of primitives in the contraction.
References coeff.
◆ rangesq()
double ContractedGaussianShell::rangesq |
( |
| ) |
const |
|
inline |
◆ serialize()
template<typename Archive >
void ContractedGaussianShell::serialize |
( |
Archive & |
ar | ) |
|
|
inline |
◆ coeff
std::vector<double> ContractedGaussianShell::coeff |
|
private |
◆ expnt
std::vector<double> ContractedGaussianShell::expnt |
|
private |
◆ numbf
int ContractedGaussianShell::numbf |
|
private |
◆ rsqmax
double ContractedGaussianShell::rsqmax |
|
private |
◆ type
int ContractedGaussianShell::type |
|
private |
The documentation for this class was generated from the following file: