MOIntsTransformFactory is a factory that produces MOIntsTransform objects. More...
#include <chemistry/qc/lcao/transform_factory.h>
Inheritance diagram for sc::MOIntsTransformFactory:
Public Types | |
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typedef MOIntsTransform::StorageType | StorageType |
Public Member Functions | |
| MOIntsTransformFactory (StateIn &) | |
| MOIntsTransformFactory (const Ref< Integral > &integral) | |
| 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. | |
| void | obsolete () |
| obsolete this object | |
| void | set_spaces (const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2=0, const Ref< OrbitalSpace > &space3=0, const Ref< OrbitalSpace > &space4=0) |
| Sets the orbital spaces. | |
| const DensityFittingInfo * | df_info () const |
| provides the DensityFittingInfo object | |
| void | df_info (const DensityFittingInfo *i) |
| void | set_top_mole (const Ref< MolecularEnergy > &top_mole) |
| Specifies the top-level MolecularEnergy object to use for checkpointing. | |
| void | tbintdescr (const Ref< TwoBodyIntDescr > &descr) |
| Changes the default TwoBodyIntDescr used to produce integrals. | |
| void | set_ints_method (const MOIntsTransform::StoreMethod::type method) |
| Sets the method of storing transformed MO integrals. Default method is mem_posix. | |
| void | set_file_prefix (const std::string &prefix) |
| Sets the name of the file to hold the integrals. | |
| void | set_debug (int debug) |
| void | set_print_percent (double print_percent) |
| void | set_dynamic (bool dynamic) |
| Ref< MemoryGrp > | mem () const |
| Returns the MemoryGrp object. | |
| Ref< MessageGrp > | msg () const |
| Returns the MessageGrp object. | |
| const Ref< Integral > & | integral () const |
| Returns the Integral factory. | |
| const Ref< OrbitalSpaceRegistry > & | orbital_registry () const |
| returns the OrbitalSpaceRegistry | |
| const Ref< AOSpaceRegistry > & | ao_registry () const |
| returns the AOSpaceRegistry | |
| Ref< TwoBodyIntDescr > | tbintdescr () const |
| Returns the default TwoBodyIntDescr used to produce integrals. | |
| MOIntsTransform::StoreMethod::type | ints_method () const |
| Returns the method of storing transformed MO integrals. | |
| const CreateTransformHints & | hints () const |
| CreateTransformHints & | hints () |
| std::string | file_prefix () const |
| Sets the name of the file to hold the integrals. | |
| int | debug () const |
| double | print_percent () const |
| bool | dynamic () const |
| Ref< OrbitalSpace > | space1 () const |
| Returns OrbitalSpace object 1. | |
| Ref< OrbitalSpace > | space2 () const |
| Returns OrbitalSpace object 2. | |
| Ref< OrbitalSpace > | space3 () const |
| Returns OrbitalSpace object 3. | |
| Ref< OrbitalSpace > | space4 () const |
| Returns OrbitalSpace object 4. | |
| Ref< TwoBodyMOIntsTransform > | twobody_transform_13 (const std::string &id, const Ref< TwoBodyIntDescr > &descr=0) |
| Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored in qs blocks for each pr. | |
| Ref< TwoBodyMOIntsTransform > | twobody_transform_12 (const std::string &id, const Ref< TwoBodyIntDescr > &descr=0) |
| Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored in rs blocks for each pq. | |
| Ref< TwoBodyMOIntsTransform > | twobody_transform (StorageType storage, const std::string &id, const Ref< TwoBodyIntDescr > &descr=0) |
| Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored according to storage. | |
| Ref< TwoBodyMOIntsTransform > | twobody_transform (MOIntsTransform::TwoBodyTransformType T, const std::string &name, const Ref< TwoBodyIntDescr > &descrarg) |
| Creates an TwoBodyMOIntsTransform object of type T. | |
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Ref < TwoBodyThreeCenterMOIntsTransform > | twobody_transform (MOIntsTransform::TwoBodyTransformType T, const std::string &name, const Ref< TwoBodyThreeCenterIntDescr > &descrarg) |
| Creates an TwoBodyThreeCenterMOIntsTransform object of type T. | |
Friends | |
| struct | sc::detail::MakeTwoBodyTransform |
Detailed Description
MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
Member Function Documentation
| void sc::MOIntsTransformFactory::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.
The documentation for this class was generated from the following files:
- src/lib/chemistry/qc/lcao/transform_factory.h
- src/lib/chemistry/qc/lcao/transform_factory.timpl.h