sc::R12IntsAcc_MPIIOFile_Ind Class Reference

R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary file accessed through MPI-IO individual I/O routines. More...

#include <chemistry/qc/mbptr12/r12ia_mpiiofile.h>

Inheritance diagram for sc::R12IntsAcc_MPIIOFile_Ind:

[legend]

List of all members.

Public Member Functions
	R12IntsAcc_MPIIOFile_Ind (const char *filename, int num_te_types, int ni, int nj, int nx, int ny)
	R12IntsAcc_MPIIOFile_Ind (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_memorygrp (Ref< MemoryGrp > &mem, int ni, const size_t blksize=0)
	Stores all pair block of integrals held in mem.
void	restore_memorygrp (Ref< MemoryGrp > &mem, int ioffset, int ni, const size_t blksize=0) const
	Implements R12IntsAcc::restore_memorygrp(). mem must be the same MemoryGrp used to construct this.
void	store_pair_block (int i, int j, tbint_type oper_type, const double *ints)
	Stores an ij pair block of integrals to the file.
const double *	retrieve_pair_block (int i, int j, tbint_type oper_type) const
	Retrieves an ij pair block of integrals from the file.

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Detailed Description

R12IntsAcc_MPIIOFile_Ind handles transformed integrals stored in a binary file accessed through MPI-IO individual I/O routines.

The ordering of integrals in blocks is not specified to avoid having to reorder integrals Each pair block has size of num_te_types*nbasis*nbasis

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Member Function Documentation

void sc::R12IntsAcc_MPIIOFile_Ind::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_MPIIOFile.

void sc::R12IntsAcc_MPIIOFile_Ind::store_memorygrp	(	Ref< MemoryGrp > &	mem,
		int	ni,
		const size_t	blksize = 0
	)

Stores all pair block of integrals held in mem.

By default blocks are appended to the end of the same file, i.e. they are assumed to have come from consecutive passes of the same transformation. This is a collective operation. See documentation for R12IntsAcc::store_memorygrp() for more info. mem must be the same MemoryGrp used to construct this.

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The documentation for this class was generated from the following file:

• src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.h