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. More... | |
| 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. More... | |
| virtual void | init (const Ref< Wavefunction > &) |
| Sets the current Wavefunction. More... | |
| 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. More... | |
| virtual double | e () |
| Returns the scalar contribution to the energy. More... | |
 Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. More... | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
Protected Attributes | |
| Ref< Wavefunction > | wfn_ |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
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
◆ AccumH()
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
◆ 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.
◆ e()
|
virtual |
Returns the scalar contribution to the energy.
Available only after accum is called.
Reimplemented in sc::SumAccumH, and sc::BEMSolventH.
◆ init()
|
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.
◆ save_data_state()
|
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, and sc::AccumHNull.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/wfn/accum.h