hf/molecularbasis.h File Reference

#include <madness/madness_config.h>
#include <madness/constants.h>
#include "mentity.h"
#include <madness/tinyxml/tinyxml.h>
#include <madness/tensor/tensor.h>
#include <vector>
#include <algorithm>
#include <iostream>
#include <sstream>
#include <iomanip>
#include <cstdio>

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Classes
class	ContractedGaussianShell
	Represents a single shell of contracted, Cartesian, Gaussian primitives. More...
class	AtomicBasis
	Represents multiple shells of contracted gaussians on a single center. More...
class	AtomicBasisFunction
	Used to represent one basis function from a shell on a specific center. More...
class	AtomicBasisSet
	Contracted Gaussian basis. More...
class	AtomicBasisSet::AnalysisSorter< T >

Functions
std::ostream &	operator<< (std::ostream &s, const ContractedGaussianShell &c)
std::ostream &	operator<< (std::ostream &s, const AtomicBasis &c)
std::ostream &	operator<< (std::ostream &s, const AtomicBasisFunction &a)

Function Documentation

std::ostream& operator<<	(	std::ostream &	s,
		const ContractedGaussianShell &	c
	)

References madness::ContractedGaussianShell::angular_momentum(), madness::ContractedGaussianShell::get_coeff(), madness::ContractedGaussianShell::get_expnt(), and madness::ContractedGaussianShell::nprim().

std::ostream& operator<<	(	std::ostream &	s,
		const AtomicBasis &	c
	)

References madness::AtomicBasis::get_dmat(), madness::AtomicBasis::get_shells(), madness::AtomicBasis::has_guess_info(), and madness::AtomicBasis::nshell().

std::ostream& operator<<	(	std::ostream &	s,
		const AtomicBasisFunction &	a
	)

References madness::AtomicBasisFunction::print_me().