--- name: "sc_R12IntsAcc" section: "3" platform: "linux" package: "libsc-doc" version: "2.3.1-22" release: "Debian 12 (Bookworm)" platforms: ["linux"] url: "https://new.carta.tech/sc_R12IntsAcc" --- # sc\_R12IntsAcc(3) R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively. ## 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 ` 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 (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& 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 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\_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 **Generated automatically by Doxygen for MPQC from the source code.**