#include <transform_factory.h>
Inheritance diagram for sc::MOIntsTransformFactory:
Public Types | |
enum | StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 } |
Describes the method of storing transformed MO integrals. | |
Public Member Functions | |
MOIntsTransformFactory (StateIn &) | |
MOIntsTransformFactory (const Ref< Integral > &integral, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2=0, const Ref< MOIndexSpace > &space3=0, const Ref< MOIndexSpace > &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< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2=0, const Ref< MOIndexSpace > &space3=0, const Ref< MOIndexSpace > &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 | set_ints_method (const StoreMethod 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< Integral > | integral () const |
Returns the Integral factory. | |
const StoreMethod | ints_method () const |
Returns the method of storing transformed MO integrals. | |
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< MOIndexSpace > | space1 () const |
Returns MOIndexSpace object 1. | |
Ref< MOIndexSpace > | space2 () const |
Returns MOIndexSpace object 2. | |
Ref< MOIndexSpace > | space3 () const |
Returns MOIndexSpace object 3. | |
Ref< MOIndexSpace > | space4 () const |
Returns MOIndexSpace object 4. | |
Ref< TwoBodyMOIntsTransform > | twobody_transform_13 (const std::string &id) |
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) |
Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored in rs blocks for each pq. |
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.