Classes

struct PairBlkInfo

Public Member Functions

R12IntsAcc_MPIIOFile (Ref< MemoryGrp > &mem, const char *filename, int num_te_types, int ni, int nj, int nx, int ny)
R12IntsAcc_MPIIOFile (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. void store_pair_block (int i, int j, double *ints)
Stores an ij pair block of integrals to the file. void commit ()
Commit the content of the accumulator for reading - deactivate the associated MemoryGrp and activate the accumulator. void activate ()
Call when ready to read content. void deactivate ()
Done reading content - activate the associated MemoryGrp This is a collective operation. void release_pair_block (int i, int j, tbint_type oper_type)
Releases an ij pair block of integrals. bool is_local (int i, int j) const
Is this block stored locally? bool is_avail (int i, int j) const
In this implementation blocks are available everywhere. bool has_access (int proc) const
Does this task have access to all the integrals? bool can_restart () const
Can restart MPI-IO-based accumulator. int ij_index (int i, int j) const

Public Member Functions inherited from sc::R12IntsAcc
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. 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.

Protected Member Functions

void check_error_code_ (int errcod) const
Utility function to check MPI I/O error codes. void init (bool restart)
int ntasks () const
total number of tasks int taskid () const
ID of this task.

Protected Member Functions inherited from sc::R12IntsAcc
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

Ref< MemoryGrp > mem_
int nproc_
size_t nints_per_block_
char * filename_
MPI_File datafile_
struct sc::R12IntsAcc_MPIIOFile::PairBlkInfo * pairblk_

Protected Attributes inherited from sc::R12IntsAcc
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

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

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)

Static Public Attributes inherited from sc::R12IntsAcc
static const int max_num_te_types_ = 4

void sc::R12IntsAcc_MPIIOFile::activate () [virtual]

Call when ready to read content.

Reimplemented from sc::R12IntsAcc.

bool sc::R12IntsAcc_MPIIOFile::can_restart () const [inline], [virtual]

Can restart MPI-IO-based accumulator.

Implements sc::R12IntsAcc.

void sc::R12IntsAcc_MPIIOFile::commit () [virtual]

Commit the content of the accumulator for reading - deactivate the associated MemoryGrp and activate the accumulator. This is a collective operation.

Reimplemented from sc::R12IntsAcc.

void sc::R12IntsAcc_MPIIOFile::deactivate () [virtual]

Done reading content - activate the associated MemoryGrp This is a collective operation.

Reimplemented from sc::R12IntsAcc.

bool sc::R12IntsAcc_MPIIOFile::has_access (int proc) const [inline], [virtual]

Does this task have access to all the integrals?

Implements sc::R12IntsAcc.

bool sc::R12IntsAcc_MPIIOFile::is_avail (int i, int j) const [inline], [virtual]

In this implementation blocks are available everywhere.

Implements sc::R12IntsAcc.

bool sc::R12IntsAcc_MPIIOFile::is_local (int i, int j) const [inline], [virtual]

Is this block stored locally?

Implements sc::R12IntsAcc.

int sc::R12IntsAcc_MPIIOFile::ntasks () const [inline], [protected], [virtual]

total number of tasks

Implements sc::R12IntsAcc.

void sc::R12IntsAcc_MPIIOFile::release_pair_block (int i, int j, tbint_type oper_type) [virtual]

Releases an ij pair block of integrals.

Implements sc::R12IntsAcc.

void sc::R12IntsAcc_MPIIOFile::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::R12IntsAcc.

Reimplemented in sc::R12IntsAcc_MPIIOFile_Ind.

void sc::R12IntsAcc_MPIIOFile::store_pair_block (int i, int j, double * ints) [virtual]

Stores an ij pair block of integrals to the file.

Implements sc::R12IntsAcc.

int sc::R12IntsAcc_MPIIOFile::taskid () const [inline], [protected], [virtual]

ID of this task.

Implements sc::R12IntsAcc.