SYNOPSIS

#include <transform_factory.h>

Inherits sc::SavableState.

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.

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.

Author

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