MPQC  3.0.0-alpha
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sc::TwoBodyMOIntsTransform Class Reference

TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation. More...

#include <chemistry/qc/lcao/transform_tbint.h>

Inheritance diagram for sc::TwoBodyMOIntsTransform:
Inheritance graph
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List of all members.

Classes

struct  MOSpaces
 Predefined enumerated type for the MO spaces. More...

Public Member Functions

 TwoBodyMOIntsTransform (StateIn &)
 TwoBodyMOIntsTransform (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< TwoBodyIntDescr > &tbintdescr, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &space4)
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.
const Ref
< MOIntsTransformFactory > & 
factory () const
 factory who created this
std::string name () const
 Returns the name of the transform.
virtual std::string type () const =0
 Returns a short label which uniquely identifies the type of transform.
const Ref< MemoryGrp > & mem () const
 Returns the MemoryGrp object.
const Ref< MessageGrp > & msg () const
 Returns the MessageGrp object.
const Ref< TwoBodyIntDescr > & intdescr () const
 Returns the integral set descriptor.
const Ref< DistArray4 > & ints_distarray4 ()
 Returns the DistArray4 object that holds the integrals.
const Ref< OrbitalSpace > & space1 () const
 Returns OrbitalSpace object 1.
const Ref< OrbitalSpace > & space2 () const
 Returns OrbitalSpace object 2.
const Ref< OrbitalSpace > & space3 () const
 Returns OrbitalSpace object 3.
const Ref< OrbitalSpace > & space4 () const
 Returns OrbitalSpace object 4.
virtual void partially_transformed_ints (const Ref< DistArray4 > &)
 Supplies the partially transformed integrals.
size_t memory () const
 Returns amount of memory used by this object after compute() has been called.
size_t peak_memory () const
 Returns the maximum amount of memory that will be used by this object.
int batchsize () const
 Returns the batchsize for each pass of the transformation.
bool dynamic () const
 Returns whether to use dynamic load balancing.
unsigned int num_te_types () const
 Returns the number of types of two body integrals computed.
virtual size_t memgrp_blksize () const =0
 Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
void set_top_mole (const Ref< MolecularEnergy > &top_mole)
 Specifies the top-level MolecularEnergy object to use for checkpointing.
void set_dynamic (bool dynamic)
virtual void compute ()=0
 Computes transformed integrals.
virtual void check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral)=0 throw (ProgrammingError)
 Check symmetry of transformed integrals.
virtual void obsolete ()
 Make the transform obsolete. Next call to compute() will recompute.
DistShellPair::SharedDatashell_pair_data ()
 Returns a that data that must be shared between all DistShellPair objects.

Static Public Member Functions

static void set_print_percent (double pp)
static double print_percent ()
static void set_debug (int d)
static int debug ()

Protected Member Functions

unsigned int restart_orbital () const
 returns index in range of space1_ where to start the transformation
void init_vars ()
void reinit_acc ()
void alloc_mem (const size_t localmem)
void dealloc_mem ()
void set_memgrp (const Ref< MemoryGrp > &new_mem)
int compute_transform_batchsize_ (size_t mem_static, int rank_i)
void memory_report (std::ostream &os=ExEnv::out0()) const
 Generates a report on memory for the transform : user-specified limits, projected and actual use.
void mospace_report (std::ostream &os=ExEnv::out0()) const
 Generates a report on MO spaces for the transform.
void print_header (std::ostream &os=ExEnv::out0()) const
 Prints out standard header.
void print_footer (std::ostream &os=ExEnv::out0()) const
 Prints out standard footer.
void check_tbint (const Ref< TwoBodyInt > &tbint) const
 Checks whether this TwoBodyInt is compatible with this TwoBodyMOIntsTransform.

Static Protected Member Functions

static int compute_nij (const int rank_i, const int rank_j, const int nproc, const int me)

Protected Attributes

std::string name_
Ref< MOIntsTransformFactoryfactory_
Ref< MolecularEnergytop_mole_
Ref< MessageGrpmsg_
Ref< MemoryGrpmem_
Ref< ThreadGrpthr_
Ref< TwoBodyIntDescrtbintdescr_
Ref< DistArray4ints_acc_
Ref< OrbitalSpacespace1_
Ref< OrbitalSpacespace2_
Ref< OrbitalSpacespace3_
Ref< OrbitalSpacespace4_
int restart_orbital_
size_t peak_memory_
size_t memory_
bool dynamic_
DistShellPair::SharedData spdata_
MOIntsTransform::StoreMethod::type ints_method_
std::string file_prefix_
size_t max_memory_
size_t static_memory_
int batchsize_
int npass_

Static Protected Attributes

static double zero_integral
 By default, integrals smaller than zero_integral are considered zero.

Detailed Description

TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.

The target MO integrals are put into an DistArray4 object.


Member Function Documentation

Returns the DistArray4 object that holds the integrals.

Referenced by sc::R12IntEval::compute_tbint_tensor(), and sc::R12IntEval::contract_tbint_tensors_to_obtensor().

virtual size_t sc::TwoBodyMOIntsTransform::memgrp_blksize ( ) const [pure virtual]

Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.

It's guaranteed to be divisible by sizeof(double).

Implemented in sc::TwoBodyMOIntsTransform_ixjy_df, sc::TwoBodyMOIntsTransform_iRjS, sc::TwoBodyMOIntsTransform_ixjy, sc::TwoBodyMOIntsTransform_ijxy, and sc::TwoBodyMOIntsTransform_ikjy.

void sc::TwoBodyMOIntsTransform::memory_report ( std::ostream &  os = ExEnv::out0()) const [protected]

Generates a report on memory for the transform : user-specified limits, projected and actual use.

Assumes formatting info from ExEnv::out0().

void sc::TwoBodyMOIntsTransform::mospace_report ( std::ostream &  os = ExEnv::out0()) const [protected]

Generates a report on MO spaces for the transform.

Assumes formatting info from ExEnv::out0().

void sc::TwoBodyMOIntsTransform::print_footer ( std::ostream &  os = ExEnv::out0()) const [protected]

Prints out standard footer.

Call at the end of compute().

void sc::TwoBodyMOIntsTransform::print_header ( std::ostream &  os = ExEnv::out0()) const [protected]

Prints out standard header.

Call at the beginning of compute().

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::TwoBodyMOIntsTransform_ixjy_df, sc::TwoBodyMOIntsTransform_ixjy, sc::TwoBodyMOIntsTransform_iRjS, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ijxy.

Returns a that data that must be shared between all DistShellPair objects.


Member Data Documentation

double sc::TwoBodyMOIntsTransform::zero_integral [static, protected]

By default, integrals smaller than zero_integral are considered zero.

This constant is only used in checking integrals, not computing them.


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

Generated at Sat Jul 7 2012 11:52:54 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.0.