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 |
| void | reconstruct () const |
Public Attributes | |
| std::vector< Function< double, 3 > > | ao |
| 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 |
Detailed Description
POD holding some basic functions and some intermediates for the CC2 calculation.
the class is cloud-serializable and can be used in MacroTasks
Member Function Documentation
◆ cloud_load()
|
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
- Parameters
-
[in,out] recordlist containing the keys of the member variables -> will be reduced by the keys which are used
References ao, fock, madness::Cloud::forward_load(), intermediate_potentials, mo_bra, mo_ket, molecular_coordinates, orbital_energies, parameters, R_square, U1, and U2.
◆ cloud_store()
|
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 ao, fock, intermediate_potentials, mo_bra, mo_ket, molecular_coordinates, orbital_energies, parameters, R_square, madness::Cloud::store(), U1, and U2.
◆ get_active_mo_bra()
|
inline |
References mo_bra, and parameters.
◆ get_active_mo_ket()
|
inline |
References mo_ket, and parameters.
◆ reconstruct()
|
inline |
References ao, intermediate_potentials, mo_bra, mo_ket, R_square, madness::reconstruct(), U1, and U2.
Member Data Documentation
◆ ao
| std::vector<Function<double,3> > madness::Info::ao |
Referenced by cloud_load(), cloud_store(), and reconstruct().
◆ fock
| Tensor<double> madness::Info::fock |
Referenced by cloud_load(), and cloud_store().
◆ intermediate_potentials
| CCIntermediatePotentials madness::Info::intermediate_potentials |
Referenced by cloud_load(), cloud_store(), and reconstruct().
◆ mo_bra
| std::vector<Function<double,3> > madness::Info::mo_bra |
Referenced by cloud_load(), cloud_store(), get_active_mo_bra(), and reconstruct().
◆ mo_ket
| std::vector<Function<double,3> > madness::Info::mo_ket |
Referenced by cloud_load(), cloud_store(), get_active_mo_ket(), and reconstruct().
◆ molecular_coordinates
| std::vector<madness::Vector<double,3> > madness::Info::molecular_coordinates |
Referenced by cloud_load(), and cloud_store().
◆ orbital_energies
| std::vector<double> madness::Info::orbital_energies |
Referenced by cloud_load(), and cloud_store().
◆ parameters
| CCParameters madness::Info::parameters |
Referenced by cloud_load(), cloud_store(), get_active_mo_bra(), and get_active_mo_ket().
◆ R
| Function<double,3> madness::Info::R |
◆ R_square
| Function<double,3> madness::Info::R_square |
Referenced by cloud_load(), cloud_store(), and reconstruct().
◆ U1
| std::vector<Function<double,3> > madness::Info::U1 |
Referenced by cloud_load(), cloud_store(), and reconstruct().
◆ U2
| Function<double,3> madness::Info::U2 |
Referenced by cloud_load(), cloud_store(), and reconstruct().
The documentation for this struct was generated from the following file:
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