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| TwoBodyMOIntsTransform (StateIn &) |
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| 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) |
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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.
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std::string | name () const |
| Returns the name of the transform.
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virtual std::string | type () const =0 |
| Returns a short label which uniquely identifies the type of transform.
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Ref< MemoryGrp > | mem () const |
| Returns the MemoryGrp object.
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Ref< MessageGrp > | msg () const |
| Returns the MessageGrp object.
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Ref< R12IntsAcc > | ints_acc () const |
| Returns the integrals accumulator object.
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Ref< MOIndexSpace > | space1 () const |
| Returns MOIndexSpace object 1.
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Ref< MOIndexSpace > | space2 () const |
| Returns MOIndexSpace object 2.
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Ref< MOIndexSpace > | space3 () const |
| Returns MOIndexSpace object 3.
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Ref< MOIndexSpace > | space4 () const |
| Returns MOIndexSpace object 4.
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double | print_percent () const |
| Returns the update print frequency.
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int | batchsize () const |
| Returns the batchsize for each pass of the transformation.
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int | debug () const |
| Returns the debug level.
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bool | dynamic () const |
| Returns whether to use dynamic load balancing.
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int | num_te_types () const |
| Returns the number of types of two body integrals computed.
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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.
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void | set_top_mole (const Ref< MolecularEnergy > &top_mole) |
| Specifies the top-level MolecularEnergy object to use for checkpointing.
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void | set_num_te_types (const int num_te_types) |
| Specifies how many integral types computed by TwoBodyInt to be transformed Default is 1.
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void | set_memory (const size_t memory) |
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void | set_debug (int debug) |
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void | set_dynamic (bool dynamic) |
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void | set_print_percent (double print_percent) |
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virtual void | compute ()=0 |
| Computes transformed integrals.
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virtual void | check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const =0 |
| Check symmetry of transformed integrals.
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virtual void | obsolete () |
| Make the transform obsolete. Next call to compute() will recompute.
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DistShellPair::SharedData * | shell_pair_data () |
| Returns a that data that must be shared between all DistShellPair objects.
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SavableState & | operator= (const SavableState &) |
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void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object.
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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.
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virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object.
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| DescribedClass (const DescribedClass &) |
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DescribedClass & | operator= (const DescribedClass &) |
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ClassDesc * | class_desc () const throw () |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
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const char * | class_name () const |
| Return the name of the object's exact type.
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int | class_version () const |
| Return the version of the class.
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virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object.
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int | lock_ptr () const |
| Lock this object.
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int | unlock_ptr () const |
| Unlock this object.
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void | use_locks (bool inVal) |
| start and stop using locks on this object
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refcount_t | nreference () const |
| Return the reference count.
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refcount_t | reference () |
| Increment the reference count and return the new count.
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refcount_t | dereference () |
| Decrement the reference count and return the new count.
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int | managed () const |
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void | unmanage () |
| Turn off the reference counting mechanism for this object.
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int | managed () const |
| Return 1 if the object is managed. Otherwise return 0.
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Identifier | identifier () |
| Return the Identifier for this argument.
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unsigned int | restart_orbital () const |
| returns index in range of space1_ where to start the transformation
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void | init_vars () |
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void | reinit_acc () |
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void | alloc_mem (const size_t localmem) |
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void | dealloc_mem () |
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int | compute_transform_batchsize_ (size_t mem_static, int rank_i) |
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void | memory_report (std::ostream &os=ExEnv::out0()) const |
| Generates a report on memory for the transform : user-specified limits, projected and actual use.
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void | mospace_report (std::ostream &os=ExEnv::out0()) const |
| Generates a report on MO spaces for the transform.
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void | print_header (std::ostream &os=ExEnv::out0()) const |
| Prints out standard header.
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void | print_footer (std::ostream &os=ExEnv::out0()) const |
| Prints out standard footer.
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| SavableState (const SavableState &) |
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| 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.
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| RefCount (const RefCount &) |
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RefCount & | operator= (const RefCount &) |
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TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.