SYNOPSIS

#include <transform_tbint.h>

Inherits sc::SavableState.

Inherited by sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.

Classes

struct MOSpaces
Predefined enumerated type for the MO spaces.

Public Member Functions

TwoBodyMOIntsTransform (StateIn &)

TwoBodyMOIntsTransform (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &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.
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.
Ref< MemoryGrp > mem () const
Returns the MemoryGrp object.
Ref< MessageGrp > msg () const
Returns the MessageGrp object.
Ref< R12IntsAcc > ints_acc () const
Returns the integrals accumulator object.
Ref< MOIndexSpace > space1 () const
Returns MOIndexSpace object 1.
Ref< MOIndexSpace > space2 () const
Returns MOIndexSpace object 2.
Ref< MOIndexSpace > space3 () const
Returns MOIndexSpace object 3.
Ref< MOIndexSpace > space4 () const
Returns MOIndexSpace object 4.
double print_percent () const
Returns the update print frequency.
int batchsize () const
Returns the batchsize for each pass of the transformation.
int debug () const
Returns the debug level.
bool dynamic () const
Returns whether to use dynamic load balancing.
int num_te_types () const
Returns the number of types of two body integrals computed.
virtual const 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_num_te_types (const int num_te_types)
Specifies how many integral types computed by TwoBodyInt to be transformed Default is 1.
void set_memory (const size_t memory)

void set_debug (int debug)

void set_dynamic (bool dynamic)

void set_print_percent (double print_percent)

virtual void compute ()=0
Computes transformed integrals.
virtual void check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const =0 throw (ProgrammingError)
Check symmetry of transformed integrals.
virtual void obsolete ()
Make the transform obsolete. Next call to compute() will recompute.
DistShellPair::SharedData * shell_pair_data ()
Returns a that data that must be shared between all DistShellPair objects.

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 ()

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.

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< MOIntsTransformFactory > factory_

Ref< MolecularEnergy > top_mole_

Ref< MessageGrp > msg_

Ref< MemoryGrp > mem_

Ref< ThreadGrp > thr_

Ref< R12IntsAcc > ints_acc_

Ref< MOIndexSpace > space1_

Ref< MOIndexSpace > space2_

Ref< MOIndexSpace > space3_

Ref< MOIndexSpace > space4_

int num_te_types_

size_t memory_

bool dynamic_

double print_percent_

DistShellPair::SharedData spdata_

int debug_

MOIntsTransformFactory::StoreMethod ints_method_

std::string file_prefix_

size_t mem_static_

int batchsize_

int npass_

Static Protected Attributes

static const double zero_integral = 1.0e-12
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.

Member Function Documentation

virtual const 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_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.

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().

void sc::TwoBodyMOIntsTransform::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::SavableState.

Reimplemented in sc::TwoBodyMOIntsTransform_ijxy, sc::TwoBodyMOIntsTransform_ikjy, and sc::TwoBodyMOIntsTransform_ixjy.

void sc::TwoBodyMOIntsTransform::set_num_te_types (const int num_te_types)

Specifies how many integral types computed by TwoBodyInt to be transformed Default is 1.

DistShellPair::SharedData* sc::TwoBodyMOIntsTransform::shell_pair_data () [inline]

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

Member Data Documentation

const double sc::TwoBodyMOIntsTransform::zero_integral = 1.0e-12 [static, protected]

By default, integrals smaller than zero_integral are considered zero. This constant is only used in checking integrals, not computing them.

Author

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