AccumH computes additions to the one body Hamiltonian. More...
#include <chemistry/qc/wfn/accum.h>
Public Member Functions | |
| AccumH (StateIn &) | |
| AccumH (const Ref< KeyVal > &) | |
| The KeyVal constructor. | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| virtual void | init (const Ref< Wavefunction > &) |
| Sets the current Wavefunction. | |
| virtual void | accum (const RefSymmSCMatrix &h)=0 |
| Sum the contribution from this object into h. | |
| virtual void | print_summary () |
| Print information about the contribution. | |
| virtual void | done () |
| Should be called after we are finished with this AccumH. | |
| virtual double | e () |
| Returns the scalar contribution to the energy. | |
Protected Attributes | |
| Ref< Wavefunction > | wfn_ |
Detailed Description
AccumH computes additions to the one body Hamiltonian.
Specializations of AccumH can be given to derivatives of the SCF class, and there they will be used to modify the one body Hamiltonian.
Constructor & Destructor Documentation
The KeyVal constructor.
wavefunctionThis gives a Wavefunction object. Sometimes additional contributions to the Hamiltonian depend on the current Wavefunction, and, in these cases, the contribution must be obtained iteratively. It is usually not necessary to specify this, since it is given in the init call below.
Member Function Documentation
| virtual void sc::AccumH::accum | ( | const RefSymmSCMatrix & | h | ) | [pure virtual] |
Sum the contribution from this object into h.
Implemented in sc::SumAccumH, sc::AccumHNull, and sc::BEMSolventH.
| virtual void sc::AccumH::done | ( | ) | [virtual] |
Should be called after we are finished with this AccumH.
The reference to current Wavefunction object will be removed, and accum cannot be called until another init call is made.
Reimplemented in sc::SumAccumH, and sc::BEMSolventH.
| virtual double sc::AccumH::e | ( | ) | [virtual] |
Returns the scalar contribution to the energy.
Available only after accum is called.
Reimplemented in sc::SumAccumH, and sc::BEMSolventH.
| virtual void sc::AccumH::init | ( | const Ref< Wavefunction > & | ) | [virtual] |
Sets the current Wavefunction.
This is needed if the contribution depends on the current Wavefunction. This would override a Wavefunction givin in the KeyVal CTOR.
Reimplemented in sc::SumAccumH, and sc::BEMSolventH.
| virtual void sc::AccumH::print_summary | ( | ) | [virtual] |
Print information about the contribution.
Reimplemented in sc::BEMSolventH.
| void sc::AccumH::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
Reimplemented in sc::SumAccumH, sc::AccumHNull, and sc::BEMSolventH.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/wfn/accum.h