Provided by: libsc-doc_2.3.1-22build2_all 
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 (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?
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.
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 *objectname, 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 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
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
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