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sc::TwoBodyMOIntsTransform_ixjy(3)    MPQC    sc::TwoBodyMOIntsTransform_ixjy(3)

NAME
     sc::TwoBodyMOIntsTransform_ixjy   -   TwoBodyMOIntsTransform_ixjy	computes
     (ix|jy) integrals using parallel integrals-direct AO->MO transformation.

SYNOPSIS
     #include <transform_ixjy.h>

     Inherits sc::TwoBodyMOIntsTransform.

   Public Member Functions
     TwoBodyMOIntsTransform_ixjy (StateIn &)
     TwoBodyMOIntsTransform_ixjy   (const   std::string   &name,   const    Ref<
	 MOIntsTransformFactory  >  &factory, const Ref< MOIndexSpace > &space1,
	 const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace  >	&space3,
	 const Ref< MOIndexSpace > &space4)
     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.
     std::string type () const
	 Implementation of TwoBodyMOIntsTransform::type()
     const size_t memgrp_blksize () const
	 Returns the number of bytes allocated for each ij-block of integrals of
	 one type in MemoryGrp.
     void compute ()
	 Computes transformed integrals.
     void  check_int_symm  (double  threshold=TwoBodyMOIntsTransform::zero_inte-
	 gral) const  throw (ProgrammingError)
	 Check symmetry of transformed integrals.

     Public Member Functions inherited from sc::TwoBodyMOIntsTransform
     TwoBodyMOIntsTransform (StateIn &)
     TwoBodyMOIntsTransform  (const  std::string  &name, const Ref< MOIntsTrans-
	 formFactory > &factory, const Ref< MOIndexSpace > &space1,  const  Ref<
	 MOIndexSpace  >  &space2, const Ref< MOIndexSpace > &space3, const Ref<
	 MOIndexSpace > &space4)
     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.
     std::string name () const
	 Returns the name of the transform.
     virtual std::string type () const =0
	 Returns a short label which uniquely identifies the type of transform.
     Ref< MemoryGrp > mem () const
	 Returns the MemoryGrp object.
     Ref< MessageGrp > msg () const
	 Returns the MessageGrp object.
     Ref< R12IntsAcc > ints_acc () const
	 Returns the integrals accumulator object.
     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.
     double print_percent () const
	 Returns the update print frequency.
     int batchsize () const
	 Returns the batchsize for each pass of the transformation.
     int debug () const
	 Returns the debug level.
     bool dynamic () const
	 Returns whether to use dynamic load balancing.
     int num_te_types () const
	 Returns the number of types of two body integrals computed.
     virtual const size_t memgrp_blksize () const =0
	 Returns the number of bytes allocated for each ij-block of integrals of
	 one type in MemoryGrp.
     void set_top_mole (const Ref< MolecularEnergy > &top_mole)
	 Specifies  the  top-level MolecularEnergy object to use for checkpoint-
	 ing.
     void set_num_te_types (const int num_te_types)
	 Specifies how many integral types computed by TwoBodyInt to  be  trans-
	 formed Default is 1.
     void set_memory (const size_t memory)
     void set_debug (int debug)
     void set_dynamic (bool dynamic)
     void set_print_percent (double print_percent)
     virtual void compute ()=0
	 Computes transformed integrals.
     virtual	void	check_int_symm	 (double   threshold=TwoBodyMOIntsTrans-
	 form::zero_integral) const =0	throw (ProgrammingError)
	 Check symmetry of transformed integrals.
     virtual void obsolete ()
	 Make the transform obsolete. Next call to compute() will recompute.
     DistShellPair::SharedData * shell_pair_data ()
	 Returns a that data that must be shared between all  DistShellPair  ob-
	 jects.

     Public Member Functions inherited from sc::SavableState
     SavableState & operator= (const SavableState &)
     void save_state (StateOut &)
	 Save the state of the object as specified by the StateOut object.
     void save_object_state (StateOut &)
	 This  can be used for saving state when the exact type of the object is
	 known for both the save and the restore.
     virtual void save_vbase_state (StateOut &)
	 Save the virtual bases for the object.
     virtual 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.

     Public Member Functions inherited from sc::DescribedClass
     DescribedClass (const DescribedClass &)
     DescribedClass & operator= (const DescribedClass &)
     ClassDesc * class_desc () const  throw ()
	 This  returns	the unique pointer to the ClassDesc corresponding to the
	 given type_info object.
     const char * class_name () const
	 Return the name of the object's exact type.
     int class_version () const
	 Return the version of the class.
     virtual void print (std::ostream &=ExEnv::out0()) const
	 Print the object.

     Public Member Functions inherited from sc::RefCount
     int lock_ptr () const
	 Lock this object.
     int unlock_ptr () const
	 Unlock this object.
     void use_locks (bool inVal)
	 start and stop using locks on this object
     refcount_t nreference () const
	 Return the reference count.
     refcount_t reference ()
	 Increment the reference count and return the new count.
     refcount_t dereference ()
	 Decrement the reference count and return the new count.
     int managed () const
     void unmanage ()
	 Turn off the reference counting mechanism for this object.
     int managed () const
	 Return 1 if the object is managed. Otherwise return 0.

     Public Member Functions inherited from sc::Identity
     Identifier identifier ()
	 Return the Identifier for this argument.

   Additional Inherited Members
     Static Public Member Functions inherited from sc::SavableState
     static void save_state (SavableState *s, StateOut &)
     static SavableState * restore_state (StateIn &si)
	 Restores objects saved with save_state.
     static SavableState * key_restore_state (StateIn &si, const char *keyword)
	 Like restore_state, but  keyword  is  used  to  override  values  while
	 restoring.
     static  SavableState  * dir_restore_state (StateIn &si, const char *object-
	 name, const char *keyword=0)

     Protected Member Functions inherited from sc::TwoBodyMOIntsTransform
     unsigned int restart_orbital () const
	 returns index in range of space1_ where to start the transformation
     void init_vars ()
     void reinit_acc ()
     void alloc_mem (const size_t localmem)
     void dealloc_mem ()
     int compute_transform_batchsize_ (size_t mem_static, int rank_i)
     void memory_report (std::ostream &os=ExEnv::out0()) const
	 Generates a report on memory for the transform : user-specified limits,
	 projected and actual use.
     void mospace_report (std::ostream &os=ExEnv::out0()) const
	 Generates a report on MO spaces for the transform.
     void print_header (std::ostream &os=ExEnv::out0()) const
	 Prints out standard header.
     void print_footer (std::ostream &os=ExEnv::out0()) const
	 Prints out standard footer.

     Protected Member Functions inherited from sc::SavableState
     SavableState (const SavableState &)
     SavableState (StateIn &)
	 Each derived class StateIn CTOR handles the  restore  corresponding  to
	 calling save_object_state, save_vbase_state, and save_data_state listed
	 above.

     Protected Member Functions inherited from sc::RefCount
     RefCount (const RefCount &)
     RefCount & operator= (const RefCount &)

     Static Protected Member Functions inherited from sc::TwoBodyMOIntsTransform
     static  int  compute_nij  (const  int  rank_i,  const int rank_j, const int
	 nproc, const int me)

     Protected Attributes inherited from sc::TwoBodyMOIntsTransform
     std::string name_
     Ref< MOIntsTransformFactory > factory_
     Ref< MolecularEnergy > top_mole_
     Ref< MessageGrp > msg_
     Ref< MemoryGrp > mem_
     Ref< ThreadGrp > thr_
     Ref< R12IntsAcc > ints_acc_
     Ref< MOIndexSpace > space1_
     Ref< MOIndexSpace > space2_
     Ref< MOIndexSpace > space3_
     Ref< MOIndexSpace > space4_
     int num_te_types_
     size_t memory_
     bool dynamic_
     double print_percent_
     DistShellPair::SharedData spdata_
     int debug_
     MOIntsTransformFactory::StoreMethod ints_method_
     std::string file_prefix_
     size_t mem_static_
     int batchsize_
     int npass_

     Static Protected Attributes inherited from sc::TwoBodyMOIntsTransform
     static const double zero_integral = 1.0e-12
	 By default, integrals smaller than zero_integral are considered zero.

Detailed Description
     TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel inte-
     grals-direct AO->MO transformation.

Member Function Documentation
   void sc::TwoBodyMOIntsTransform_ixjy::check_int_symm (double threshold = Two-
     BodyMOIntsTransform::zero_integral) constProgrammingError [virtual]
     Check symmetry of transformed integrals.

     Implements sc::TwoBodyMOIntsTransform.

   void sc::TwoBodyMOIntsTransform_ixjy::compute () [virtual]
     Computes transformed integrals.

     Implements sc::TwoBodyMOIntsTransform.

   const size_t sc::TwoBodyMOIntsTransform_ixjy::memgrp_blksize ()  const  [vir-
     tual]
     Returns the number of bytes allocated for each ij-block of integrals of one
     type in MemoryGrp.

     Implements sc::TwoBodyMOIntsTransform.

   void sc::TwoBodyMOIntsTransform_ixjy::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.

   std::string	sc::TwoBodyMOIntsTransform_ixjy::type  () const [inline],  [vir-
     tual]
     Implementation of TwoBodyMOIntsTransform::type()

     Implements sc::TwoBodyMOIntsTransform.

Author
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 202sc::TwoBodyMOIntsTransform_ixjy(3)
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