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sc::R12IntEvalInfo(3)		     MPQC		 sc::R12IntEvalInfo(3)

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

SYNOPSIS
       #include	<vxb_eval_info.h>

       Inherits	sc::SavableState.

   Public Types
       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.

   Public Member Functions
       R12IntEvalInfo (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 StoreMethod ints_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.

   Static Public Member	Functions
       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.

   Additional Inherited	Members
Detailed Description
       Class R12IntEvalInfo contains information necessary for R12
       intermediate evaluators.

Member Function	Documentation
   static Ref<MOIndexSpace> sc::R12IntEvalInfo::gen_project (const Ref<
       MOIndexSpace > &	space1,	const Ref< MOIndexSpace	> & space2, const
       std::string & name, double lindep_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.

   static Ref<MOIndexSpace> sc::R12IntEvalInfo::orthogonalize (const
       std::string & name, const Ref< GaussianBasisSet > & bs, const Ref<
       Integral	> & integral, OverlapOrthog::OrthogMethod orthog_method,
       double lindep_tol, int &	nlindep) [static]
       Compute span of bs and create corresponding mospace referred to by
       name. Number linear dependencies	is returned in nlindep

   void	sc::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.

   void	sc::R12IntEvalInfo::set_absmethod (LinearR12::ABSMethod	abs_method)
       Sets the	ABS approach to	be used	(ABS or	CABS). Default depends on how
       the object was constructed.

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

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

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

   void	sc::R12IntEvalInfo::set_memory (const size_t nbytes)
       Sets the	amount of memory to use	for the	calculation. Default is
       determined by DEFAULT_SC_MEMORY.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020		 sc::R12IntEvalInfo(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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