apply the BSH operator on a vector of functions with corresponding potentials More...

#include <BSHApply.h>

Collaboration diagram for madness::BSHApply< T, NDIM >:

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Public Types
enum	return_value { update , residual }

Public Member Functions
	BSHApply (World &world)
std::vector< Function< T, NDIM > >	add_coupling_and_levelshift (const std::vector< Function< T, NDIM > > psi, const Tensor< T > fock1) const
double	eps_in_green (const T eps) const
	limit the orbital energy (diagonal fock matrix element) entering the Green's function parameter mu
std::vector< Function< T, NDIM > >	make_bra (const std::vector< Function< T, NDIM > > &rhs) const
MolecularOrbitals< T, NDIM >	operator() (const MolecularOrbitals< T, NDIM > &arg, const std::vector< Function< T, NDIM > > &Vpsi) const
	apply the BSH operator on the vector of functions and respective potentials
std::tuple< std::vector< Function< T, NDIM > >, Tensor< double > >	operator() (const std::vector< Function< T, NDIM > > psi, const Tensor< T > eps, const std::vector< Function< T, NDIM > > &Vpsi1) const
	apply the BSH operator on the vector of functions and respective potentials

Public Attributes
double	bshtol =1.e-5
bool	destroy_Vpsi =false
double	levelshift =0.0
double	lo =1.e-6
Function< double, NDIM >	metric
bool	printme =false
return_value	ret_value =residual
World &	world

Detailed Description

template<typename T, std::size_t NDIM>
class madness::BSHApply< T, NDIM >

apply the BSH operator on a vector of functions with corresponding potentials

this class

constructs the bsh operator with the appropriate exponents
performs a level shift if necessary
adds coupling terms: ( T - fock(i,i) ) psi_i = -V psi_i + \sum_{j\neq i} psi_j fock(j,i) TODO: adding a level shift seems to make the operation less precise, why??

Member Enumeration Documentation

◆ return_value

template<typename T, std::size_t NDIM>

enum madness::BSHApply::return_value

Enumerator
update
residual

Constructor & Destructor Documentation

◆ BSHApply()

template<typename T, std::size_t NDIM>

madness::BSHApply< T, NDIM >::BSHApply ( World & world )

inline

References bshtol, metric, printme, and world.

Member Function Documentation

◆ add_coupling_and_levelshift()

template<typename T, std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::BSHApply< T, NDIM >::add_coupling_and_levelshift	(	const std::vector< Function< T, NDIM > >	psi,
		const Tensor< T >	fock1 ) const

inline

References madness::copy(), madness::BaseTensor::dim(), eps_in_green(), MADNESS_EXCEPTION, madness::BaseTensor::ndim(), madness::print(), printme, psi(), madness::scale(), madness::transform(), and world.

Referenced by operator()().

◆ eps_in_green()

template<typename T, std::size_t NDIM>

double madness::BSHApply< T, NDIM >::eps_in_green ( const T eps ) const

inline

limit the orbital energy (diagonal fock matrix element) entering the Green's function parameter mu

References levelshift, and MADNESS_EXCEPTION.

Referenced by add_coupling_and_levelshift(), and operator()().

◆ make_bra()

template<typename T, std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::BSHApply< T, NDIM >::make_bra ( const std::vector< Function< T, NDIM > > & rhs ) const

inline

References metric.

Referenced by operator()().

◆ operator()() [1/2]

template<typename T, std::size_t NDIM>

MolecularOrbitals< T, NDIM > madness::BSHApply< T, NDIM >::operator()	(	const MolecularOrbitals< T, NDIM > &	arg,
		const std::vector< Function< T, NDIM > > &	Vpsi ) const

inline

apply the BSH operator on the vector of functions and respective potentials

Parameters

[in]	arg	the MO structure holding MOs and orbital energies
[in]	Vpsi	vector of functions V*MOs

Returns: an MO structure holding the residuals and the orbital energy updates

References madness::arg(), madness::MolecularOrbitals< T, NDIM >::get_mos(), and operator()().

◆ operator()() [2/2]

template<typename T, std::size_t NDIM>

std::tuple< std::vector< Function< T, NDIM > >, Tensor< double > > madness::BSHApply< T, NDIM >::operator()	(	const std::vector< Function< T, NDIM > >	psi,
		const Tensor< T >	eps,
		const std::vector< Function< T, NDIM > > &	Vpsi1 ) const