sc::MOIntsTransformFactory Class Reference
MOIntsTransformFactory is a factory that produces MOIntsTransform objects. More...
#include <chemistry/qc/mbptr12/transform_factory.h>
Inheritance diagram for sc::MOIntsTransformFactory:
Public Types | |
| enum | StorageType { StorageType_First = 0, StorageType_Last = 1, StorageType_12 = 0, StorageType_13 = 1 } |
| How integrals are stored. Type_13 means (ix|jy) integrals are stored as (ij|xy). | |
| enum | TwoBodyTransformType { TwoBodyTransformType_ixjy = 0, TwoBodyTransformType_ikjy = 1, TwoBodyTransformType_ijxy = 2, TwoBodyTransformType_iRjS = 3, TwoBodyTransformType_First = TwoBodyTransformType_ixjy, TwoBodyTransformType_Last = TwoBodyTransformType_iRjS } |
| How integrals are stored. Type_13 means (ix|jy) integrals are stored as (ij|xy). | |
Public Member Functions | |
| MOIntsTransformFactory (StateIn &) | |
| MOIntsTransformFactory (const Ref< Integral > &integral, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2=0, const Ref< OrbitalSpace > &space3=0, const Ref< OrbitalSpace > &space4=0) | |
| 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 | 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. | |
| 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 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_dynamic (bool dynamic) |
| void | set_print_percent (double print_percent) |
| void | set_memory (size_t nbytes) |
| Ref< MemoryGrp > | mem () const |
| Returns the MemoryGrp object. | |
| Ref< MessageGrp > | msg () const |
| Returns the MessageGrp object. | |
| Ref< Integral > | integral () const |
| Returns the Integral factory. | |
| Ref< TwoBodyIntDescr > | tbintdescr () const |
| Returns the default TwoBodyIntDescr used to produce integrals. | |
| const StoreMethod::type | ints_method () const |
| Returns the method of storing transformed MO integrals. | |
| const CreateTransformHints & | hints () const |
| CreateTransformHints & | hints () |
| const std::string | file_prefix () const |
| Sets the name of the file to hold the integrals. | |
| const int | debug () const |
| const bool | dynamic () const |
| const double | print_percent () const |
| const size_t | memory () 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 (TwoBodyTransformType T, const std::string &name, const Ref< TwoBodyIntDescr > &descrarg) |
| Creates an TwoBodyMOIntsTransform object of type T. | |
Friends | |
| class | TwoBodyMOIntsTransform |
Classes | |
| struct | StoreMethod |
| Describes the method of storing transformed MO integrals. More... | |
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/mbptr12/transform_factory.h
- src/lib/chemistry/qc/mbptr12/transform_factory.timpl.h