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

#include <BSHApply.h>

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

[legend]

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 More...

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 More...

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 More...

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 madness::BSHApply< T, NDIM >::bshtol, madness::BSHApply< T, NDIM >::printme, madness::World::rank(), and madness::BSHApply< T, NDIM >::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(), madness::BSHApply< T, NDIM >::eps_in_green(), MADNESS_EXCEPTION, madness::BaseTensor::ndim(), madness::print(), madness::BSHApply< T, NDIM >::printme, psi(), madness::scale(), madness::transform(), and madness::BSHApply< T, NDIM >::world.

Referenced by madness::BSHApply< T, NDIM >::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 madness::imag(), madness::BSHApply< T, NDIM >::levelshift, MADNESS_EXCEPTION, and madness::real().

Referenced by madness::BSHApply< T, NDIM >::add_coupling_and_levelshift(), and madness::BSHApply< T, NDIM >::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 madness::Function< T, NDIM >::is_initialized(), and madness::BSHApply< T, NDIM >::metric.

Referenced by madness::BSHApply< T, NDIM >::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 madness::BSHApply< T, NDIM >::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