MADNESS 0.10.1
|
apply the BSH operator on a vector of functions with corresponding potentials More...
#include <BSHApply.h>
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 |
apply the BSH operator on a vector of functions with corresponding potentials
this class
|
inline |
|
inline |
References madness::copy(), madness::BaseTensor::dim(), madness::BSHApply< T, NDIM >::eps_in_green(), MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), 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()().
|
inline |
limit the orbital energy (diagonal fock matrix element) entering the Green's function parameter mu
References madness::BSHApply< T, NDIM >::levelshift, and MADNESS_EXCEPTION.
Referenced by madness::BSHApply< T, NDIM >::add_coupling_and_levelshift(), and madness::BSHApply< T, NDIM >::operator()().
|
inline |
apply the BSH operator on the vector of functions and respective potentials
[in] | arg | the MO structure holding MOs and orbital energies |
[in] | Vpsi | vector of functions V*MOs |
References madness::arg(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::nonlinear_vector_solver(), and madness::BSHApply< T, NDIM >::operator()().
|
inline |
apply the BSH operator on the vector of functions and respective potentials
[in] | eps | orbital energies or the square fock matrix |
[in] | Vpsi | vector of functions V*MOs |
References madness::BSHApply< T, NDIM >::add_coupling_and_levelshift(), madness::apply(), madness::BSHApply< T, NDIM >::bshtol, madness::copy(), madness::cpu_time(), madness::BaseTensor::dim(), madness::BSHApply< T, NDIM >::eps_in_green(), madness::inner(), madness::BSHApply< T, NDIM >::lo, MADNESS_EXCEPTION, madness::BSHApply< T, NDIM >::make_bra(), madness::BaseTensor::ndim(), madness::nonlinear_vector_solver(), madness::print(), madness::BSHApply< T, NDIM >::printme, psi(), madness::real(), madness::BSHApply< T, NDIM >::residual, madness::BSHApply< T, NDIM >::ret_value, T(), madness::truncate(), madness::BSHApply< T, NDIM >::update, and madness::BSHApply< T, NDIM >::world.
Referenced by madness::BSHApply< T, NDIM >::operator()().
Referenced by madness::BSHApply< T, NDIM >::BSHApply(), and madness::BSHApply< T, NDIM >::operator()().
Referenced by madness::BSHApply< T, NDIM >::eps_in_green().
Referenced by madness::BSHApply< T, NDIM >::operator()(), and madness::Nemo::solve().
Referenced by madness::BSHApply< T, NDIM >::make_bra().
return_value madness::BSHApply< T, NDIM >::ret_value =residual |
Referenced by madness::BSHApply< T, NDIM >::operator()().