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sc::R12IntsAcc(3)		      MPQC		       sc::R12IntsAcc(3)

NAME
     sc::R12IntsAcc  -	R12IntsAcc accumulates transformed (MO) integrals stored
     as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively.

SYNOPSIS
     #include <r12ia.h>

     Inherits sc::SavableState.

     Inherited	by   sc::R12IntsAcc_MPIIOFile,	 sc::R12IntsAcc_MemoryGrp,   and
     sc::R12IntsAcc_Node0File.

   Public Types
     enum tbint_type { eri =0, r12 =1, r12t1 =2, r12t2 =3 }
	 Types of two-body operators that R12IntsAcc understands.

   Public Member Functions
     R12IntsAcc (int num_te_types, int ni, int nj, int nx, int ny)
     R12IntsAcc (StateIn &)
     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.
     int num_te_types () const
	 The number of types of integrals that are being handled together.
     int ni () const
	 Rank of index space i.
     int nj () const
	 Rank of index space j.
     int nx () const
	 Rank of index space x.
     int ny () const
	 Rank of index space y.
     size_t blocksize () const
	 Size of each block of the integrals of one type, in double words.
     int next_orbital () const
	 The index of the first orbital  in  the  next	integrals  batch  to  be
	 stored.
     virtual  void  store_memorygrp (Ref< MemoryGrp > &mem, int ni, const size_t
	 blksize=0)=0
	 Stores all pair block of integrals held in  mem  in  a  layout  assumed
	 throughout MBPT2_R12.
     virtual void store_pair_block (int i, int j, double *ints)=0
	 All  member  functions  of  this class and its children indices i and j
	 don't include frozen orbitals Stores an ij pair block of integrals (as-
	 sumes the block resides locally)
     virtual void commit ()
	 Commit the content of the accumulator for reading.
     bool is_committed ()
	 Has the content of the accumulator been commited for reading?
     virtual void activate ()
	 Call before starting to read content.
     virtual void deactivate ()
	 Call when done reading content.
     const bool is_active ()
	 Check if can read content.
     virtual double * retrieve_pair_block (int i, int j, tbint_type oper_type)=0
	 Retrieves an ij pair block of integrals.
     virtual void release_pair_block (int i, int j, tbint_type oper_type)=0
	 Releases an ij pair block of integrals (if needed)
     virtual bool is_local (int i, int j) const =0
	 Is this block stored locally?
     virtual bool is_avail (int i, int j) const =0
	 Is this block available to this task?
     virtual bool has_access (int proc) const =0
	 Does this task have access to all the integrals?
     int tasks_with_access (vector< int > &twa_map) const
	 Returns the total number of tasks with access to integrals.
     virtual bool can_restart () const =0
	 Can this specialization be used in restarts?

     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.

   Static Public Attributes
     static const int max_num_te_types_ = 4

   Protected Member Functions
     virtual int ntasks () const =0
	 total number of tasks
     virtual int taskid () const =0
	 ID of this task.
     void inc_next_orbital (int ni)
	 The  index  of  the  first  orbital  in  the next integrals batch to be
	 stored.

     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 &)

   Protected Attributes
     int ni_
     int nj_
     int nx_
     int ny_
     size_t nxy_
     size_t blksize_
     size_t blocksize_
     int next_orbital_
     bool committed_
     bool active_

   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)

Detailed Description
     R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i,
     j, x, and, y lie in spaces I, J, X, and Y, respectively.

     ijxy  is  only the storage format, the actual type may be (ix|jy), (ij|xy),
     etc.

     Transformed integrals are usually computed using a  parallel  MO  integrals
     transformation  procedure.  In  general,  such transformations will require
     multiple passes through AO integrals. Each pass produces a batch of  trans-
     formed  integrals. For example, a batch in direct parallel MP2 energy algo-
     rithm is a set of integrals {(ix|jy)} in which i indices are  in  a  finite
     subrange  of  O and x, j, and y take any of their allowed values. For exam-
     ple, if batch I contains all integrals (ix|jy) with i greater than or equal
     m but less than n, then batch I+1 contains integrals (ix|jy) with i greater
     than n. Integrals in batch 0 have indices i greater than or equal to 0.

     After each pass the MO integrals are contained in a MemoryGrp  object.  The
     object  is  'stored'  in  accumulator using store_memorygrp(Ref<MemoryGrp>&
     mem, int ni). After all batches have been stored, the content of R12IntsAcc
     needs to be 'committed' using commit(). After that blocks of  MO  integrals
     can be accessed using retrieve_pair_block.

Member Function Documentation
   virtual void sc::R12IntsAcc::activate () [virtual]
     Call before starting to read content.

     Reimplemented in sc::R12IntsAcc_MPIIOFile, and sc::R12IntsAcc_Node0File.

   virtual bool sc::R12IntsAcc::can_restart () const [pure virtual]
     Can this specialization be used in restarts?

     Implemented   in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,  and
     sc::R12IntsAcc_Node0File.

   virtual void sc::R12IntsAcc::commit () [virtual]
     Commit the content of the accumulator for reading.

     Reimplemented in sc::R12IntsAcc_MPIIOFile, and sc::R12IntsAcc_Node0File.

   virtual void sc::R12IntsAcc::deactivate () [virtual]
     Call when done reading content.

     Reimplemented in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,  and
     sc::R12IntsAcc_Node0File.

   virtual bool sc::R12IntsAcc::has_access (int proc) const [pure virtual]
     Does this task have access to all the integrals?

     Implemented   in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,  and
     sc::R12IntsAcc_Node0File.

   virtual bool sc::R12IntsAcc::is_avail (int i, int j) const [pure virtual]
     Is this block available to this task?

     Implemented  in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,   and
     sc::R12IntsAcc_Node0File.

   virtual bool sc::R12IntsAcc::is_local (int i, int j) const [pure virtual]
     Is this block stored locally?

     Implemented   in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,  and
     sc::R12IntsAcc_Node0File.

   virtual int sc::R12IntsAcc::ntasks () const [protected],  [pure virtual]
     total number of tasks

     Implemented in sc::R12IntsAcc_MPIIOFile.

   virtual void sc::R12IntsAcc::release_pair_block (int  i,  int  j,  tbint_type
     oper_type) [pure virtual]
     Releases an ij pair block of integrals (if needed)

     Implemented   in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,  and
     sc::R12IntsAcc_Node0File.

   virtual  double  *  sc::R12IntsAcc::retrieve_pair_block  (int   i,	int   j,
     tbint_type oper_type) [pure virtual]
     Retrieves an ij pair block of integrals.

     Implemented  in sc::R12IntsAcc_MemoryGrp, sc::R12IntsAcc_MPIIOFile_Ind, and
     sc::R12IntsAcc_Node0File.

   void sc::R12IntsAcc::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.

     Reimplemented   in   sc::R12IntsAcc_MemoryGrp,    sc::R12IntsAcc_MPIIOFile,
     sc::R12IntsAcc_MPIIOFile_Ind, and sc::R12IntsAcc_Node0File.

   virtual void sc::R12IntsAcc::store_memorygrp (Ref< MemoryGrp > & mem, int ni,
     const size_t blksize = 0) [pure virtual]
     Stores all pair block of integrals held in mem in a layout assumed through-
     out MBPT2_R12. Let's suppose the number of tasks is nproc, nj is the number
     of j indices, ni is the number of i indices of integrals held in mem at the
     moment.  Then  all  integrals  with  a  given  i  and  j are stored on task
     (i*nj+j)/nproc and this ij block is (i*nj+j)nproc -th block on  this  task.
     Each  ij block contains num_te_types_ subblocks of integrals. Each subblock
     of integrals has blksize bytes allocated for it. Note that blksize  may  be
     larger than blksize_ because an ij-block of partially transformed integrals
     may be larger than the block of fully transformed integrals.

     Implemented  in sc::R12IntsAcc_MemoryGrp, sc::R12IntsAcc_MPIIOFile_Ind, and
     sc::R12IntsAcc_Node0File.

   virtual void sc::R12IntsAcc::store_pair_block (int i, int j, double	*  ints)
     [pure virtual]
     All  member  functions of this class and its children indices i and j don't
     include frozen orbitals Stores an ij pair block of integrals  (assumes  the
     block resides locally)

     Implemented   in  sc::R12IntsAcc_MemoryGrp,  sc::R12IntsAcc_MPIIOFile,  and
     sc::R12IntsAcc_Node0File.

   virtual int sc::R12IntsAcc::taskid () const [protected],  [pure virtual]
     ID of this task.

     Implemented in sc::R12IntsAcc_MPIIOFile.

   int sc::R12IntsAcc::tasks_with_access (vector< int > & twa_map) const
     Returns the total number of tasks with access to integrals. If task  i  has
     access  to the integrals, then twa_map[i] is its index among the tasks with
     access, -1 otherwise.

Author
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Version 2.3.1			 Thu Sep 3 2026 	       sc::R12IntsAcc(3)
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