MolecularSystem Struct Reference

#include <molsys.h>

Collaboration diagram for MolecularSystem:

Public Types
typedef madness::Function < double, 3 >	functionT
typedef std::vector< functionT >	vecfuncT
typedef madness::Tensor< double >	tensorT

Public Member Functions
	MolecularSystem ()
void	save (World &world, const char *filename)
void	load (World &world, const char *filename, unsigned int naplha, unsigned int nvalpha, unsigned int nbeta, unsigned int nvbeta, unsigned int n_core)

Public Attributes
bool	spin_restricted
vecfuncT	amo
vecfuncT	bmo
std::vector< int >	aset
std::vector< int >	bset
tensorT	aocc
tensorT	bocc
tensorT	aeps
tensorT	beps
int	nio

Member Typedef Documentation

typedef madness::Function<double,3> MolecularSystem::functionT

typedef madness::Tensor<double> MolecularSystem::tensorT

typedef std::vector<functionT> MolecularSystem::vecfuncT

Constructor & Destructor Documentation

MolecularSystem::MolecularSystem ( )

inline

Member Function Documentation

void MolecularSystem::load	(	World &	world,
		const char *	filename,
		unsigned int	naplha,
		unsigned int	nvalpha,
		unsigned int	nbeta,
		unsigned int	nvbeta,
		unsigned int	n_core
	)

References aeps, amo, aocc, aset, beps, bmo, bocc, bset, madness::copy(), k, matrix_inner(), mpfr::min(), madness::normalize(), madness::project(), madness::Q3(), madness::reconstruct(), spin_restricted, thresh, madness::transform(), and madness::truncate().

void MolecularSystem::save	(	World &	world,
		const char *	filename
	)

References aeps, amo, aocc, aset, beps, bmo, bocc, bset, nio, and spin_restricted.

Member Data Documentation

tensorT MolecularSystem::aeps

Referenced by load(), and save().

vecfuncT MolecularSystem::amo

Referenced by load(), and save().

tensorT MolecularSystem::aocc

Referenced by load(), and save().

std::vector<int> MolecularSystem::aset

Referenced by load(), and save().

tensorT MolecularSystem::beps

Referenced by load(), and save().

vecfuncT MolecularSystem::bmo

Referenced by load(), and save().

tensorT MolecularSystem::bocc

Referenced by load(), and save().

std::vector<int> MolecularSystem::bset

Referenced by load(), and save().

int MolecularSystem::nio

Referenced by save().

bool MolecularSystem::spin_restricted

Referenced by load(), and save().

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

• molsys.h
• molsys.cc