MADNESS
0.10.1
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#include <SCFOperators.h>
Public Member Functions | |
Kinetic (World &world) | |
std::string | info () const |
print some information about this operator More... | |
T | operator() (const functionT &bra, const functionT &ket) const |
compute the matrix element <bra | op | ket> More... | |
functionT | operator() (const functionT &ket) const |
tensorT | operator() (const vecfuncT &vbra, const vecfuncT &vket) const |
compute the matrix <vbra | op | vket> More... | |
vecfuncT | operator() (const vecfuncT &vket) const |
apply this operator on the argument vector of functions More... | |
Public Member Functions inherited from madness::SCFOperatorBase< T, NDIM > | |
SCFOperatorBase ()=default | |
SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq) | |
virtual | ~SCFOperatorBase () |
Private Types | |
typedef DistributedMatrix< T > | distmatT |
typedef Function< T, NDIM > | functionT |
typedef Tensor< T > | tensorT |
typedef std::vector< functionT > | vecfuncT |
Private Member Functions | |
distmatT | kinetic_energy_matrix (World &world, const vecfuncT &v) const |
distmatT | kinetic_energy_matrix (World &world, const vecfuncT &vbra, const vecfuncT &vket) const |
Private Attributes | |
std::vector< std::shared_ptr< Derivative< T, NDIM > > > | gradop |
World & | world |
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 |
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References madness::Kinetic< T, NDIM >::gradop, and madness::Kinetic< T, NDIM >::world.
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inlinevirtual |
print some information about this operator
Implements madness::SCFOperatorBase< T, NDIM >.
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inlinevirtual |
compute the matrix element <bra | op | ket>
bra | bra state |
ket | ket state |
Implements madness::SCFOperatorBase< T, NDIM >.
References madness::Kinetic< T, NDIM >::operator()().
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inlinevirtual |
apply this operator on the argument function
ket | the argument function |
Implements madness::SCFOperatorBase< T, NDIM >.
References MADNESS_EXCEPTION.
Referenced by madness::Kinetic< T, NDIM >::operator()().
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inlinevirtual |
compute the matrix <vbra | op | vket>
vbra | vector of bra states |
vket | vector of ket states |
Implements madness::SCFOperatorBase< T, NDIM >.
References madness::DistributedMatrix< T >::copy_to_replicated(), madness::Kinetic< T, NDIM >::kinetic_energy_matrix(), and madness::Kinetic< T, NDIM >::world.
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inlinevirtual |
apply this operator on the argument vector of functions
vket | argument vector |
Implements madness::SCFOperatorBase< T, NDIM >.
References MADNESS_EXCEPTION.
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Referenced by madness::Kinetic< T, NDIM >::Kinetic().
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Referenced by madness::Kinetic< T, NDIM >::Kinetic(), and madness::Kinetic< T, NDIM >::operator()().