sc::R12IntsAcc_MPIIOFile Class Reference
R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary file accessed through MPI-IO. More...
#include <chemistry/qc/mbptr12/r12ia_mpiiofile.h>
Inheritance diagram for sc::R12IntsAcc_MPIIOFile:
Public Member Functions | |
| R12IntsAcc_MPIIOFile (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 | activate () |
| implementation of R12IntsAcc::activate() | |
| void | deactivate () |
| implementation of R12IntsAcc::deactivate() | |
| bool | data_persistent () const |
| implementation of R12IntsAcc::data_persistent() | |
| void | release_pair_block (int i, int j, tbint_type oper_type) const |
| 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? | |
Protected Member Functions | |
| void | check_error_code_ (int errcod) const |
| Utility function to check MPI I/O error codes. | |
| void | init (bool restart) |
| Initialization tasks common to all constructors. | |
| int | ij_proc (int i, int j) const |
Protected Attributes | |
| size_t | nints_per_block_ |
| char * | filename_ |
| MPI_File | datafile_ |
|
struct sc::R12IntsAcc_MPIIOFile::PairBlkInfo * | pairblk_ |
Classes | |
| struct | PairBlkInfo |
Detailed Description
R12IntsAcc_MPIIOFile handles transformed integrals stored in a binary file accessed through MPI-IO.This is an abstract base for MPIIO-based accumulators using individual and collective I/O.
The ordering of integrals in blocks is not specified to avoid having to reorder integrals Each pair block has size of num_te_types*nbasis1*nbasis2
Member Function Documentation
| 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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/r12ia_mpiiofile.h