MADNESS 0.10.1
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POD holding some basic functions and some intermediates for the CC2 calculation. More...
#include <CCStructures.h>
Public Member Functions | |
void | cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist) |
customized function to load this from the cloud | |
Recordlist< Cloud::keyT > | cloud_store (World &world, Cloud &cloud) const |
customized function to store this to the cloud | |
vector_real_function_3d | get_active_mo_bra () const |
vector_real_function_3d | get_active_mo_ket () const |
Public Attributes | |
Tensor< double > | fock |
CCIntermediatePotentials | intermediate_potentials |
std::vector< Function< double, 3 > > | mo_bra |
std::vector< Function< double, 3 > > | mo_ket |
std::vector< madness::Vector< double, 3 > > | molecular_coordinates |
std::vector< double > | orbital_energies |
CCParameters | parameters |
Function< double, 3 > | R |
Function< double, 3 > | R_square |
std::vector< Function< double, 3 > > | U1 |
Function< double, 3 > | U2 |
POD holding some basic functions and some intermediates for the CC2 calculation.
the class is cloud-serializable and can be used in MacroTasks
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inline |
customized function to load this from the cloud
functions and constant_part can be very large and we want to split them and store them in different records
[in,out] | recordlist | containing the keys of the member variables -> will be reduced by the keys which are used |
References fock, madness::Cloud::forward_load(), intermediate_potentials, mo_bra, mo_ket, molecular_coordinates, orbital_energies, parameters, R_square, U1, and U2.
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inline |
customized function to store this to the cloud
functions and constant_part can be very large and we want to split them and store them in different records
References fock, intermediate_potentials, mo_bra, mo_ket, molecular_coordinates, orbital_energies, parameters, R_square, madness::Cloud::store(), U1, and U2.
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inline |
References madness::CCParameters::freeze(), mo_bra, and parameters.
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inline |
References madness::CCParameters::freeze(), mo_ket, and parameters.
Tensor<double> madness::Info::fock |
CCIntermediatePotentials madness::Info::intermediate_potentials |
std::vector<Function<double,3> > madness::Info::mo_bra |
std::vector<Function<double,3> > madness::Info::mo_ket |
Referenced by cloud_load(), cloud_store(), madness::CC2::compute_local_coupling(), get_active_mo_ket(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_singles(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskConstantPart::operator()(), madness::MacroTaskIteratePair::operator()(), and madness::MacroTaskMp2UpdatePair::operator()().
std::vector<madness::Vector<double,3> > madness::Info::molecular_coordinates |
Referenced by cloud_load(), and cloud_store().
std::vector<double> madness::Info::orbital_energies |
Referenced by cloud_load(), cloud_store(), and madness::CC2::iterate_singles().
CCParameters madness::Info::parameters |
Referenced by cloud_load(), cloud_store(), madness::CC2::compute_local_coupling(), madness::CC2::compute_local_coupling(), get_active_mo_bra(), get_active_mo_ket(), madness::CC2::iterate_cc2_singles(), madness::CC2::iterate_ccs_singles(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_lrcc2_singles(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskConstantPart::operator()(), and madness::MacroTaskMp2UpdatePair::operator()().
Function<double,3> madness::Info::R |
Function<double,3> madness::Info::R_square |
std::vector<Function<double,3> > madness::Info::U1 |
Function<double,3> madness::Info::U2 |
Referenced by cloud_load(), cloud_store(), and madness::MacroTaskMp2UpdatePair::operator()().