TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation. More...
#include <transform_tbint.h>
Inheritance diagram for sc::TwoBodyMOIntsTransform:
Collaboration diagram for sc::TwoBodyMOIntsTransform:
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< 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. More... | |
| 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. More... | |
| 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. | |
 Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (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 &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const throw () |
| 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. | |
| Public Member Functions inherited from sc::RefCount | |
| 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... | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
| Public Member Functions inherited from sc::Identity | |
| Identifier | identifier () |
| Return the Identifier for this argument. More... | |
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. 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 &) | |
| RefCount & | operator= (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< 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. More... | |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
Detailed Description
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
Member Function Documentation
◆ memgrp_blksize()
|
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, sc::TwoBodyMOIntsTransform_ijxy, and sc::TwoBodyMOIntsTransform_ikjy.
◆ memory_report()
|
protected |
Generates a report on memory for the transform : user-specified limits, projected and actual use.
Assumes formatting info from ExEnv::out0().
◆ mospace_report()
|
protected |
Generates a report on MO spaces for the transform.
Assumes formatting info from ExEnv::out0().
◆ print_footer()
|
protected |
Prints out standard footer.
Call at the end of compute().
◆ print_header()
|
protected |
Prints out standard header.
Call at the beginning of compute().
◆ save_data_state()
|
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.
Member Data Documentation
◆ 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: