MADNESS
0.10.1
|
Computes matrix representation of the Fock operator. More...
#include <SCFOperators.h>
Public Member Functions | |
Fock (World &world) | |
Fock (World &world, const Nemo *nemo) | |
Fock (World &world, const Nemo *nemo) | |
Fock (World &world, const NemoBase *nemo) | |
Fock (World &world, const NemoBase *nemobase) | |
Fock (World &world, const OEP *nemo) | |
Fock (World &world, const OEP *oep) | |
void | add_operator (std::string name, std::shared_ptr< SCFOperatorBase< T, NDIM >> new_op) |
add an operator with default prefactor 1.0 More... | |
void | add_operator (std::string name, std::tuple< double, std::shared_ptr< SCFOperatorBase< T, NDIM >>> new_op) |
add an operator with custom prefactor (e.g. -1.0 for the exchange, supposedly) More... | |
std::string | info () const |
pretty print what this is actually computing More... | |
T | operator() (const Function< T, NDIM > &bra, const Function< T, NDIM > &ket) const |
compute the matrix element <bra | op | ket> More... | |
Function< T, NDIM > | operator() (const Function< T, NDIM > &ket) const |
Tensor< T > | operator() (const std::vector< Function< T, NDIM >> &vbra, const std::vector< Function< T, NDIM >> &vket) const |
compute the Fock matrix by summing up all contributions More... | |
Tensor< T > | operator() (const std::vector< Function< T, NDIM >> &vbra, const std::vector< Function< T, NDIM >> &vket, const bool symmetric) const |
compute the Fock matrix by summing up all contributions More... | |
std::vector< Function< T, NDIM > > | operator() (const std::vector< Function< T, NDIM >> &vket) const |
int | remove_operator (std::string name) |
remove operator, returns 0 if no operator was found More... | |
Public Member Functions inherited from madness::SCFOperatorBase< T, NDIM > | |
SCFOperatorBase ()=default | |
SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq) | |
virtual | ~SCFOperatorBase () |
virtual tensorT | operator() (const vecfuncT &vbra, const vecfuncT &vket) const =0 |
compute the matrix <vbra | op | vket> More... | |
virtual vecfuncT | operator() (const vecfuncT &vket) const =0 |
apply this operator on the argument vector of functions More... | |
Private Types | |
typedef std::tuple< double, std::shared_ptr< SCFOperatorBase< T, NDIM > > > | valueT |
type defining Fock operator contribution including prefactor More... | |
Private Attributes | |
std::map< std::string, valueT > | operators |
all the Fock operator contribution More... | |
World & | world |
the world More... | |
Additional Inherited Members | |
Public Types inherited from madness::SCFOperatorBase< T, NDIM > | |
typedef Function< T, NDIM > | functionT |
typedef Tensor< T > | tensorT |
typedef std::vector< functionT > | vecfuncT |
Public Attributes inherited from madness::SCFOperatorBase< T, NDIM > | |
std::shared_ptr< MacroTaskQ > | taskq =0 |
Computes matrix representation of the Fock operator.
|
private |
type defining Fock operator contribution including prefactor
|
inline |
madness::Fock< T, NDIM >::Fock | ( | World & | world, |
const Nemo * | nemo | ||
) |
madness::Fock< T, NDIM >::Fock | ( | World & | world, |
const OEP * | nemo | ||
) |
madness::Fock< T, NDIM >::Fock | ( | World & | world, |
const NemoBase * | nemo | ||
) |
madness::Fock< double, 3 >::Fock | ( | World & | world, |
const Nemo * | nemo | ||
) |
madness::Fock< double, 3 >::Fock | ( | World & | world, |
const OEP * | oep | ||
) |
madness::Fock< double, 3 >::Fock | ( | World & | world, |
const NemoBase * | nemobase | ||
) |
|
inline |
add an operator with default prefactor 1.0
References madness::name(), and madness::Fock< T, NDIM >::operators.
Referenced by madness::OEP::make_fock_operator().
|
inline |
add an operator with custom prefactor (e.g. -1.0 for the exchange, supposedly)
References madness::name(), and madness::Fock< T, NDIM >::operators.
|
inlinevirtual |
pretty print what this is actually computing
Implements madness::SCFOperatorBase< T, NDIM >.
References MADNESS_CHECK, op(), and madness::Fock< T, NDIM >::operators.
|
inlinevirtual |
compute the matrix element <bra | op | ket>
bra | bra state |
ket | ket state |
Implements madness::SCFOperatorBase< T, NDIM >.
|
inlinevirtual |
apply this operator on the argument function
ket | the argument function |
Implements madness::SCFOperatorBase< T, NDIM >.
References MADNESS_EXCEPTION.
Referenced by madness::Fock< T, NDIM >::operator()().
|
inline |
compute the Fock matrix by summing up all contributions
References madness::Fock< T, NDIM >::operator()().
|
inline |
compute the Fock matrix by summing up all contributions
References op(), and madness::Fock< T, NDIM >::operators.
|
inline |
remove operator, returns 0 if no operator was found
References madness::name(), and madness::Fock< T, NDIM >::operators.
Referenced by madness::TDHF::get_tda_potential(), and madness::OEP::make_fock_operator().
|
private |
all the Fock operator contribution
Referenced by madness::Fock< T, NDIM >::Fock(), madness::Fock< T, NDIM >::add_operator(), madness::Fock< T, NDIM >::info(), madness::Fock< T, NDIM >::operator()(), and madness::Fock< T, NDIM >::remove_operator().
|
private |
the world
Referenced by madness::Fock< T, NDIM >::operator()().