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.

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

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 const double zero_integral = 1.0e-12

By default, integrals smaller than zero_integral are considered zero.

struct MOSpaces

Predefined enumerated type for the MO spaces.

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.

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

Assumes formatting info from ExEnv::out0().

Generates a report on MO spaces for the transform.

Assumes formatting info from ExEnv::out0().

Prints out standard footer.

Call at the end of compute().

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

By default, integrals smaller than zero_integral are considered zero.

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