MPQC  3.0.0-alpha
sc::TwoBodyMOIntsTransform Class Referenceabstract

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:
sc::SavableState sc::DescribedClass sc::RefCount sc::TwoBodyMOIntsTransform_ijxy sc::TwoBodyMOIntsTransform_ikjy sc::TwoBodyMOIntsTransform_iRjS sc::TwoBodyMOIntsTransform_ixjy sc::TwoBodyMOIntsTransform_ixjy_df

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. More...
 
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.
 
double log2_epsilon () const
 
void set_log2_epsilon (double prec)
 
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. More...
 
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.
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
void save_object_state (StateOut &)
 This can be used for saving state when the exact type of the object is known for both the save and the restore. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
virtual void print (std::ostream &=ExEnv::out0()) const
 Print the object.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
int lock_ptr () const
 Lock this object.
 
int unlock_ptr () const
 Unlock this object.
 
void use_locks (bool inVal)
 start and stop using locks on this object
 
refcount_t nreference () const
 Return the reference count.
 
refcount_t reference ()
 Increment the reference count and return the new count.
 
refcount_t dereference ()
 Decrement the reference count and return the new count.
 
int managed () const
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

Static Public Member Functions

static void set_print_percent (double pp)
 
static double print_percent ()
 
static void set_debug (int d)
 
static int debug ()
 
- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 

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. More...
 
void mospace_report (std::ostream &os=ExEnv::out0()) const
 Generates a report on MO spaces for the transform. More...
 
void print_header (std::ostream &os=ExEnv::out0()) const
 Prints out standard header. More...
 
void print_footer (std::ostream &os=ExEnv::out0()) const
 Prints out standard footer. More...
 
- Protected Member Functions inherited from sc::SavableState
 SavableState (const SavableState &)
 
 SavableState (StateIn &)
 Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

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_
 
double log2_epsilon_
 
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. More...
 

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

◆ log2_epsilon()

double sc::TwoBodyMOIntsTransform::log2_epsilon ( ) const
inline
Parameters

◆ memgrp_blksize()

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.

◆ memory_report()

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().

◆ mospace_report()

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().

◆ print_footer()

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

Prints out standard footer.

Call at the end of compute().

◆ print_header()

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

Prints out standard header.

Call at the beginning of compute().

◆ save_data_state()

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.

◆ set_log2_epsilon()

void sc::TwoBodyMOIntsTransform::set_log2_epsilon ( double  prec)
See also
log2_epsilon()

Member Data Documentation

◆ zero_integral

double sc::TwoBodyMOIntsTransform::zero_integral
staticprotected

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 Sun Jan 26 2020 23:24:13 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.