sc::TwoBodyMOIntsTransform

NAME

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

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 noexcept(false)=0
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 constexpr double zero_integral = 1.0e-12
By default, integrals smaller than zero_integral are considered zero.

Additional Inherited Members

Detailed Description

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

Member Function Documentation

virtual void sc::TwoBodyMOIntsTransform::check_int_symm (double threshold =TwoBodyMOIntsTransform::zero_integral) const [pure virtual], [noexcept]

Check symmetry of transformed integrals.

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

virtual void sc::TwoBodyMOIntsTransform::compute () [pure virtual]

Computes transformed integrals.

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

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.

virtual std::string sc::TwoBodyMOIntsTransform::type () const [pure virtual]

Returns a short label which uniquely identifies the type of transform.

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

Member Data Documentation

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