sc::mointstransformfactory(3)
NAME
sc::MOIntsTransformFactory - MOIntsTransformFactory is a factory that
produces MOIntsTransform objects.
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
- Generated automatically by Doxygen for MPQC from the source code.