mirp::gaussian_shell Struct Reference

A shell of cartesian gaussian functions (double precision) More...

#include <data_entry.hpp>

Collaboration diagram for mirp::gaussian_shell:

Public Attributes
int	am
	Angular momentum. More...
int	nprim
	Number of primitives (segmented contraction) More...
int	ngeneral
	Number of general contractions. More...
std::array< double, 3 >	xyz
	Coordinates (in bohr) More...
std::vector< double >	alpha
	Exponents of the gaussians. More...
std::vector< double >	coeff
	Contraction coefficients (unnormalized) More...

Detailed Description

A shell of cartesian gaussian functions (double precision)

This shell holds information as double precision

Member Data Documentation

alpha

std::vector<double> mirp::gaussian_shell::alpha

Exponents of the gaussians.

am

int mirp::gaussian_shell::am

Angular momentum.

coeff

std::vector<double> mirp::gaussian_shell::coeff

Contraction coefficients (unnormalized)

ngeneral

int mirp::gaussian_shell::ngeneral

Number of general contractions.

nprim

int mirp::gaussian_shell::nprim

Number of primitives (segmented contraction)

xyz

std::array<double, 3> mirp::gaussian_shell::xyz

Coordinates (in bohr)

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The documentation for this struct was generated from the following file:

• mirp_bin/data_entry.hpp