#include <r12ia.h>
Inheritance diagram for sc::R12IntsAcc:
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_ |
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
.
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.
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.
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.