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.

Additional Inherited Members¶

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.