sc::R12IntEvalInfo - Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.

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Version 2.3.1                                    Sun Oct 4 2020                            sc::R12IntEvalInfo(3)

       Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.

staticRef<MOIndexSpace>sc::R12IntEvalInfo::gen_project(constRef<MOIndexSpace>&space1,constRef<MOIndexSpace>&space2,conststd::string&name,doublelindep_tol)[static]
       Project space1 on space2. This routine computes X2 such that C1.S12.X2 = I, where I is identity matrix
       and X2 spans subspace of space2. X2 is returned.

   staticRef<MOIndexSpace>sc::R12IntEvalInfo::orthogonalize(conststd::string&name,constRef<GaussianBasisSet>&bs,constRef<Integral>&integral,OverlapOrthog::OrthogMethodorthog_method,doublelindep_tol,int&nlindep)[static]Compute span of bs and create corresponding mospace referred to by name. Number linear dependencies is
       returned in nlindep

   voidsc::R12IntEvalInfo::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.

   voidsc::R12IntEvalInfo::set_absmethod(LinearR12::ABSMethodabs_method)
       Sets the ABS approach to be used (ABS or CABS). Default depends on how the object was constructed.

   voidsc::R12IntEvalInfo::set_dynamic(booldynamic)[inline]
       Sets whether to use dynamic load balancing in parallel MO transformations. Default is no

   voidsc::R12IntEvalInfo::set_ints_file(conststd::string&filename)[inline]
       Sets name of the file used to store transformed integrals. Default depends on how the object was
       constructed.

   voidsc::R12IntEvalInfo::set_ints_method(constStoreMethodmethod)[inline]
       Sets the method of storing transformed MO integrals. Default depends on how the object was constructed.

   voidsc::R12IntEvalInfo::set_memory(constsize_tnbytes)
       Sets the amount of memory to use for the calculation. Default is determined by DEFAULT_SC_MEMORY.

       sc::R12IntEvalInfo - Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.

       #include <vxb_eval_info.h>

       Inherits sc::SavableState.

   PublicTypes
       enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 }
           Describes the method of storing transformed MO integrals. See MBPT2_R12.

   PublicMemberFunctionsR12IntEvalInfo (StateIn &)
       R12IntEvalInfo (MBPT2_R12 *)
           Constructs an R12IntEvalInfo object using data from the MBPT2_R12 object.
       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.
       void set_dynamic (bool dynamic)
           Sets whether to use dynamic load balancing in parallel MO transformations.
       void set_print_percent (double print_percent)
           Sets how frequently updates of progress are printed out. Default is 10%.
       void set_debug_level (int debug)
           Set debug level. Default is 0.
       void set_ints_method (const StoreMethod method)
           Sets the method of storing transformed MO integrals.
       void set_ints_file (const std::string &filename)
           Sets name of the file used to store transformed integrals.
       void set_memory (const size_t nbytes)
           Sets the amount of memory to use for the calculation.
       void set_absmethod (LinearR12::ABSMethod abs_method)
           Sets the ABS approach to be used (ABS or CABS).
       Wavefunction * wfn () const
       Ref< SCF > ref () const
       Ref< Integral > integral () const
       Ref< GaussianBasisSet > basis () const
           Returns the orbital basis set (OBS) object.
       Ref< GaussianBasisSet > basis_vir () const
           Returns the virtuals basis set (VBS) object.
       Ref< GaussianBasisSet > basis_ri () const
           Returns the resolution-of-the-identity basis set (RIBS) object.
       Ref< SCMatrixKit > matrixkit () const
       Ref< MemoryGrp > mem () const
       Ref< MessageGrp > msg () const
       Ref< ThreadGrp > thr () const
       bool dynamic () const
       double print_percent () const
       int debug_level () const
       const StoreMethodints_method () const
       const std::string & ints_file () const
       const size_t memory () const
       const int nocc () const
       const int nocc_act () const
       const int nfzc () const
       const int nvir () const
       const int nvir_act () const
       const int nfzv () const
       LinearR12::ABSMethod abs_method () const
       Ref< MOIndexSpace > mo_space () const
           Returns the MOIndexSpace object for symmetry-blocked MOs in OBS.
       Ref< MOIndexSpace > obs_space () const
           Returns the MOIndexSpace object for energy-sorted MOs in OBS.
       Ref< MOIndexSpace > act_occ_space () const
           Returns the MOIndexSpace object for the active occupied MOs.
       Ref< MOIndexSpace > act_vir_space () const
           Returns the MOIndexSpace object for the active unoccupied MOs.
       Ref< MOIndexSpace > occ_space () const
           Returns the MOIndexSpace object for all occupied MOs sorted by energy.
       Ref< MOIndexSpace > occ_space_symblk () const
           Returns the MOIndexSpace object for all occupied MOs symmetry-blocked.
       Ref< MOIndexSpace > vir_space () const
           Returns the MOIndexSpace object for all unoccupied MOs ordered by energy.
       Ref< MOIndexSpace > vir_space_symblk () const
           Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry.
       Ref< MOIndexSpace > abs_space () const
           Returns the MOIndexSpace object for ABS.
       Ref< MOIndexSpace > ribs_space () const
           Returns the MOIndexSpace object for RI-BS.
       Ref< MOIntsTransformFactory > tfactory () const
           Returns the MOIntsTransformFactory object.

   StaticPublicMemberFunctions
       static Ref< MOIndexSpace > orthog_comp (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace >
           &space2, const std::string &name, double lindep_tol)
           Compute subspace of space2 which is orthogonal complement to space1.
       static Ref< MOIndexSpace > orthogonalize (const std::string &name, const Ref< GaussianBasisSet > &bs,
           const Ref< Integral > &integral, OverlapOrthog::OrthogMethod orthog_method, double lindep_tol, int
           &nlindep)
           Compute span of bs and create corresponding mospace referred to by name.
       static Ref< MOIndexSpace > gen_project (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace >
           &space2, const std::string &name, double lindep_tol)
           Project space1 on space2.
       static void compute_overlap_ints (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2,
           RefSCMatrix &S)
           Compute overlap matrices in the basis of space1 and space2.
       static void compute_multipole_ints (const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2,
           RefSCMatrix &MX, RefSCMatrix &MY, RefSCMatrix &MZ, RefSCMatrix &MXX, RefSCMatrix &MYY, RefSCMatrix
           &MZZ)
           Compute electric dipole and quadrupole moment matrices in the basis of space1 and space2.

   AdditionalInheritedMembers