sc::TwoBodyMOIntsTransform - TwoBodyMOIntsTransform computes two-body integrals in MO basis using

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Version 2.3.1                                    Sun Oct 4 2020                    sc::TwoBodyMOIntsTransform(3)

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

constexprdoublesc::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.

virtualconstsize_tsc::TwoBodyMOIntsTransform::memgrp_blksize()const[purevirtual]
       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.

   voidsc::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().

   voidsc::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().

   voidsc::TwoBodyMOIntsTransform::print_footer(std::ostream&os=ExEnv::out0())const[protected]
       Prints out standard footer. Call at the end of compute().

   voidsc::TwoBodyMOIntsTransform::print_header(std::ostream&os=ExEnv::out0())const[protected]
       Prints out standard header. Call at the beginning of compute().

   voidsc::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.

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

       #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.

   PublicMemberFunctionsTwoBodyMOIntsTransform (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.

   ProtectedMemberFunctions
       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.

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

   ProtectedAttributes
       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::SharedDataspdata_
       int debug_MOIntsTransformFactory::StoreMethodints_method_
       std::string file_prefix_
       size_t mem_static_
       int batchsize_
       int npass_StaticProtectedAttributes
       static constexpr double zero_integral = 1.0e-12
           By default, integrals smaller than zero_integral are considered zero.

   AdditionalInheritedMembers