28#ifndef _chemistry_qc_mbptr12_r12ia_mpiiofile_h
29#define _chemistry_qc_mbptr12_r12ia_mpiiofile_h
35#define MPICH_SKIP_MPICXX
37#include <util/ref/ref.h>
38#include <util/group/memory.h>
39#include <chemistry/qc/mbptr12/r12ia.h>
52class R12IntsAcc_MPIIOFile:
public R12IntsAcc {
57 size_t nints_per_block_;
62 double* ints_[max_num_te_types_];
63 int refcount_[max_num_te_types_];
70 void init(
bool restart);
73 int ntasks()
const {
return mem_->n(); }
75 int taskid()
const {
return mem_->me(); }
97 bool is_local(
int i,
int j)
const {
return true;};
99 bool is_avail(
int i,
int j)
const {
return true;};
106 int ij_index(
int i,
int j)
const {
return i*nj_ + j; };
117class R12IntsAcc_MPIIOFile_Ind:
public R12IntsAcc_MPIIOFile {
122 R12IntsAcc_MPIIOFile_Ind(
StateIn&);
123 ~R12IntsAcc_MPIIOFile_Ind();
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void store_memorygrp(Ref< MemoryGrp > &mem, int ni, const size_t blksize=0)
Stores all pair block of integrals held in mem.
double * retrieve_pair_block(int i, int j, tbint_type oper_type)
Retrieves an ij pair block of integrals from the file.
Definition r12ia_mpiiofile.h:52
bool has_access(int proc) const
Does this task have access to all the integrals?
Definition r12ia_mpiiofile.h:101
void check_error_code_(int errcod) const
Utility function to check MPI I/O error codes.
bool is_local(int i, int j) const
Is this block stored locally?
Definition r12ia_mpiiofile.h:97
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 can_restart() const
Can restart MPI-IO-based accumulator.
Definition r12ia_mpiiofile.h:103
int taskid() const
ID of this task.
Definition r12ia_mpiiofile.h:75
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
int ntasks() const
total number of tasks
Definition r12ia_mpiiofile.h:73
bool is_avail(int i, int j) const
In this implementation blocks are available everywhere.
Definition r12ia_mpiiofile.h:99
void store_pair_block(int i, int j, double *ints)
Stores an ij pair block of integrals to the file.
void activate()
Call when ready to read content.
void commit()
Commit the content of the accumulator for reading - deactivate the associated MemoryGrp and activate ...
tbint_type
Types of two-body operators that R12IntsAcc understands.
Definition r12ia.h:99
int ny() const
Rank of index space y.
Definition r12ia.h:111
int num_te_types() const
The number of types of integrals that are being handled together.
Definition r12ia.h:103
int nx() const
Rank of index space x.
Definition r12ia.h:109
int ni() const
Rank of index space i.
Definition r12ia.h:105
int nj() const
Rank of index space j.
Definition r12ia.h:107
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
Definition r12ia_mpiiofile.h:61