HartreeFockFromGaussian.cxx File Reference

#include <string>
#include <iostream>
#include <vector>
#include <numeric>
#include <util/Libint.hpp>
#include <algorithms/HartreeFockFromGaussian.hpp>
#include <algorithms/OneBodyFromGaussian.hpp>
#include <util/Tensor.hpp>
#include <Sisi4s.hpp>
#include <util/Log.hpp>
#include <Eigen/Eigenvalues>
#include <util/Emitter.hpp>
#include <algorithms/HartreeFockFromCoulombIntegrals.hpp>

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Classes
struct	ShellInfo

Macros
#define	LOGGER(_l)   LOG(_l, "HartreeFockFromGaussian")
#define	IF_GIVEN(_l, ...)    if (isArgumentGiven(_l)) { __VA_ARGS__ }

Functions
Tensor< double >	eigenToCtfMatrix (const Eigen::MatrixXd &m)
double	getNuclearRepulsionEnergy (std::vector< libint2::Atom > &structure)
Eigen::MatrixXd	getOneBodyIntegrals_ (const libint2::BasisSet &shells, const libint2::Operator obtype, const std::vector< libint2::Atom > &atoms)
Eigen::MatrixXd	getTwoBodyFock (const libint2::BasisSet &shells, const Eigen::MatrixXd &D)

Macro Definition Documentation

IF_GIVEN

#define IF_GIVEN	(		_l,
			...
	)		if (isArgumentGiven(_l)) { __VA_ARGS__ }

LOGGER

#define LOGGER

(

_l

)

LOG(_l, "HartreeFockFromGaussian")

Function Documentation

eigenToCtfMatrix()

Tensor< double > eigenToCtfMatrix

(

const Eigen::MatrixXd &

m

)

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getNuclearRepulsionEnergy()

double getNuclearRepulsionEnergy

(

std::vector< libint2::Atom > &

structure

)

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getOneBodyIntegrals_()

Eigen::MatrixXd getOneBodyIntegrals_	(	const libint2::BasisSet &	shells,
		const libint2::Operator	obtype,
		const std::vector< libint2::Atom > &	atoms
	)

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getTwoBodyFock()

Eigen::MatrixXd getTwoBodyFock	(	const libint2::BasisSet &	shells,
		const Eigen::MatrixXd &	D
	)

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