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