CI::PsiJPi

Stores the CI Solutions for given J and parity (only two-electron). More...

#include <CSF.hpp>

Public Member Functions
	PsiJPi (int twoJ, int pi, const std::vector< DiracSpinor > &cisp_basis)
	Construct containter for CI solutions. Constructs the CSFs, but doesn't solve system; have to call solve().
void	solve (const LinAlg::Matrix< double > &Hci, int num_solutions=0, std::optional< double > all_below={})
	Solves the CI equation for Hamiltonian matrix Hci; finds first num_solutions solutions. Doesn't set the Config info: have to call update_config_info() manually.
void	update_config_info (std::size_t i, const ConfigInfo &info)
	You must manuall update the config. info for each solution (if required)
const std::vector< CSF2 > &	CSFs () const
	Full list of CSFs.
const CSF2 &	CSF (std::size_t i) const
	The ith CSF.
double	energy (std::size_t i) const
	Energy of the ith CI solution.
LinAlg::View< const double >	coefs (std::size_t i) const
	List of CI expansion coefs for the ith CI solution.
double	coef (std::size_t i, std::size_t j) const
	The CI coeficient for the ith CI solution, corresponding to the jth CSF.
int	parity () const
	Parity for the CI solutions (+/-1)
int	twoJ () const
	2J for the CI solutions
std::size_t	num_solutions () const
	Number of CI solutions stored.
const ConfigInfo &	info (std::size_t i) const
	Configuration info for the ith CI solution, if it has been set.

Detailed Description

Stores the CI Solutions for given J and parity (only two-electron).

Constructor & Destructor Documentation

PsiJPi()

CI::PsiJPi::PsiJPi ( int  twoJ, int  pi, const std::vector< DiracSpinor > &  cisp_basis  )

inline

Construct containter for CI solutions. Constructs the CSFs, but doesn't solve system; have to call solve().

Member Function Documentation

solve()

void CI::PsiJPi::solve	(	const LinAlg::Matrix< double > &	Hci,
		int	num_solutions = 0,
		std::optional< double >	all_below = {}
	)

Solves the CI equation for Hamiltonian matrix Hci; finds first num_solutions solutions. Doesn't set the Config info: have to call update_config_info() manually.

If num_solutions<=0 (or not given), will calculate all solutions

update_config_info()

void CI::PsiJPi::update_config_info	(	std::size_t	i,
		const ConfigInfo &	info
	)

You must manuall update the config. info for each solution (if required)

CSFs()

const std::vector< CSF2 > & CI::PsiJPi::CSFs

(

)

const

Full list of CSFs.

CSF()

const CSF2 & CI::PsiJPi::CSF

(

std::size_t

i

)

const

The ith CSF.

energy()

double CI::PsiJPi::energy

(

std::size_t

i

)

const

Energy of the ith CI solution.

coefs()

LinAlg::View< const double > CI::PsiJPi::coefs

(

std::size_t

i

)

const

List of CI expansion coefs for the ith CI solution.

coef()

double CI::PsiJPi::coef	(	std::size_t	i,
		std::size_t	j
	)		const

The CI coeficient for the ith CI solution, corresponding to the jth CSF.

parity()

int CI::PsiJPi::parity

(

)

const

Parity for the CI solutions (+/-1)

twoJ()

int CI::PsiJPi::twoJ

(

)

const

2J for the CI solutions

num_solutions()

std::size_t CI::PsiJPi::num_solutions

(

)

const

Number of CI solutions stored.

info()

const ConfigInfo & CI::PsiJPi::info

(

std::size_t

i

)

const

Configuration info for the ith CI solution, if it has been set.

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

• CI/CSF.hpp
• CI/CSF.cpp