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_MemoryGrp, sc::R12IntsAcc_MPIIOFile, 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 (assumes 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?

   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 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

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 transformed integrals. For example, a batch in
       direct parallel MP2 energy algorithm 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
       example, 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

   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_MPIIOFile_Ind, sc::R12IntsAcc_MPIIOFile,
       sc::R12IntsAcc_Node0File, and sc::R12IntsAcc_MemoryGrp.

   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 throughout 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_MPIIOFile_Ind, sc::R12IntsAcc_Node0File, and
       sc::R12IntsAcc_MemoryGrp.

   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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