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sc::Integral(3) 		      MPQC			 sc::Integral(3)

NAME
     sc::Integral - The Integral abstract class acts as a factory to provide ob-
     jects that compute one and two electron integrals.

SYNOPSIS
     #include <integral.h>

     Inherits sc::SavableState.

     Inherited by sc::IntegralCCA, sc::IntegralCints, and sc::IntegralV3.

   Public Member Functions
     Integral (StateIn &)
	 Restore the Integral object from the given StateIn object.
     Integral (const Ref< KeyVal > &)
	 Construct the Integral object from the given KeyVal 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.
     virtual Integral * clone ()=0
	 Clones the given Integral factory. The new factory  may  need	to  have
	 set_basis and set_storage to be called on it.
     virtual int equiv (const Ref< Integral > &)
	 Returns nonzero if this and the given Integral object have the same in-
	 tegral ordering, normalization conventions, etc.
     void set_storage (size_t i)
	 Sets the total amount of storage, in bytes, that is available.
     size_t storage_used ()
	 Returns how much storage has been used.
     size_t storage_unused ()
	 Returns how much storage was not needed.
     virtual  size_t  storage_required_eri  (const  Ref< GaussianBasisSet > &b1,
	 const Ref< GaussianBasisSet >	&b2=0,	const  Ref<  GaussianBasisSet  >
	 &b3=0, const Ref< GaussianBasisSet > &b4=0)
	 Returns  how much storage will be needed to initialize a two-body inte-
	 grals evaluator for electron repulsion integrals.
     virtual size_t storage_required_grt (const  Ref<  GaussianBasisSet  >  &b1,
	 const	Ref<  GaussianBasisSet	>  &b2=0,  const Ref< GaussianBasisSet >
	 &b3=0, const Ref< GaussianBasisSet > &b4=0)
	 Returns how much storage will be needed to initialize a two-body  inte-
	 grals evaluator for linear R12 integrals.
     virtual  size_t  storage_required_eri_deriv  (const Ref< GaussianBasisSet >
	 &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet >
	 &b3=0, const Ref< GaussianBasisSet > &b4=0)
	 Returns how much storage will be needed to initialize a two-body  inte-
	 grals evaluator for derivative electron repulsion integrals.
     void adjust_storage (ptrdiff_t s)
	 The specific integral classes use this to tell Integral how much memory
	 they are using/freeing.
     Ref< PetiteList > petite_list ()
	 Return the PetiteList object.
     Ref< PetiteList > petite_list (const Ref< GaussianBasisSet > &)
	 Return the PetiteList object for the given basis set.
     ShellRotation shell_rotation (int am, SymmetryOperation &, int pure=0)
	 Return the ShellRotation object for a shell of the given angular momen-
	 tum.
     virtual void set_basis (const Ref< GaussianBasisSet > &b1, const Ref< Gaus-
	 sianBasisSet  >  &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref<
	 GaussianBasisSet > &b4=0)
	 Set the basis set for each center.
     virtual CartesianIter * new_cartesian_iter (int)=0
	 Return a CartesianIter object.
     virtual RedundantCartesianIter * new_redundant_cartesian_iter (int)=0
	 Return a RedundantCartesianIter object.
     virtual   RedundantCartesianSubIter   *	new_redundant_cartesian_sub_iter
	 (int)=0
	 Return a RedundantCartesianSubIter object.
     virtual  SphericalTransformIter  * new_spherical_transform_iter (int l, int
	 inv=0, int subl=-1)=0
	 Return a SphericalTransformIter object.
     virtual const SphericalTransform * spherical_transform (int l,  int  inv=0,
	 int subl=-1)=0
	 Return a SphericalTransform object.
     virtual Ref< OneBodyInt > overlap ()=0
	 Return a OneBodyInt that computes the overlap.
     virtual Ref< OneBodyInt > kinetic ()=0
	 Return a OneBodyInt that computes the kinetic energy.
     virtual Ref< OneBodyInt > point_charge (const Ref< PointChargeData > &)=0
	 Return  a  OneBodyInt that computes the integrals for interactions with
	 point charges.
     virtual Ref< OneBodyOneCenterInt > point_charge1 (const  Ref<  PointCharge-
	 Data > &)
	 Return  a  OneBodyInt that computes the integrals for interactions with
	 point charges.
     virtual Ref< OneBodyInt > nuclear ()=0
	 Return a OneBodyInt that computes the nuclear repulsion integrals.
     virtual Ref< OneBodyInt > hcore ()=0
	 Return a OneBodyInt that computes the core Hamiltonian integrals.
     virtual Ref< OneBodyInt > efield_dot_vector (const Ref< EfieldDotVectorData
	 > &)=0
	 Return a OneBodyInt that computes the electric field  integrals  dotted
	 with a given vector.
     virtual Ref< OneBodyInt > dipole (const Ref< DipoleData > &)=0
	 Return a OneBodyInt that computes electric dipole moment integrals.
     virtual Ref< OneBodyInt > quadrupole (const Ref< DipoleData > &)=0
	 Return a OneBodyInt that computes electric quadrupole moment integrals.
     virtual Ref< OneBodyDerivInt > overlap_deriv ()=0
	 Return a OneBodyDerivInt that computes overlap derivatives.
     virtual Ref< OneBodyDerivInt > kinetic_deriv ()=0
	 Return a OneBodyDerivInt that computes kinetic energy derivatives.
     virtual Ref< OneBodyDerivInt > nuclear_deriv ()=0
	 Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
     virtual Ref< OneBodyDerivInt > hcore_deriv ()=0
	 Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
     virtual Ref< TwoBodyThreeCenterInt > electron_repulsion3 ()
	 Return  a  TwoBodyThreeCenterInt that computes electron repulsion inte-
	 grals.
     virtual Ref< TwoBodyThreeCenterDerivInt > electron_repulsion3_deriv ()
	 Return a TwoBodyThreeCenterInt that computes electron	repulsion  inte-
	 grals.
     virtual Ref< TwoBodyTwoCenterInt > electron_repulsion2 ()
	 Return  a  TwoBodyTwoCenterInt  that  computes electron repulsion inte-
	 grals.
     virtual Ref< TwoBodyTwoCenterDerivInt > electron_repulsion2_deriv ()
	 Return a TwoBodyTwoCenterInt that  computes  electron	repulsion  inte-
	 grals.
     virtual Ref< TwoBodyInt > electron_repulsion ()=0
	 Return a TwoBodyInt that computes electron repulsion integrals.
     virtual Ref< TwoBodyDerivInt > electron_repulsion_deriv ()=0
	 Return a TwoBodyDerivInt that computes electron repulsion derivatives.
     virtual Ref< TwoBodyInt > grt ()
	 Return  a  TwoBodyInt	that computes two-electron integrals specific to
	 linear R12 methods.
     Ref< MessageGrp > messagegrp ()
	 Return the MessageGrp used by the integrals 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.
     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.
     virtual void save_vbase_state (StateOut &)
	 Save the virtual bases for the object.
     virtual 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.

     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.
     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.
     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.

   Static Public Member Functions
     static Integral * initial_integral (int &argc, char **argv)
	 Create an integral factory.
     static void set_default_integral (const Ref< Integral > &)
	 Specifies a new default Integral factory.
     static Integral * get_default_integral ()
	 Returns the default Integral factory.

     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.
     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	*object-
	 name, const char *keyword=0)

   Protected Member Functions
     Integral  (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet >
	 &b2, const Ref< GaussianBasisSet > &b3, const Ref<  GaussianBasisSet  >
	 &b4)
	 Initialize  the  Integral object given a GaussianBasisSet for each cen-
	 ter.

     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.

     Protected Member Functions inherited from sc::RefCount
     RefCount (const RefCount &)
     RefCount & operator= (const RefCount &)

   Protected Attributes
     Ref< GaussianBasisSet > bs1_
     Ref< GaussianBasisSet > bs2_
     Ref< GaussianBasisSet > bs3_
     Ref< GaussianBasisSet > bs4_
     size_t storage_
     size_t storage_used_
     Ref< MessageGrp > grp_

Detailed Description
     The  Integral abstract class acts as a factory to provide objects that com-
     pute one and two electron integrals.

Member Function Documentation
   virtual Integral * sc::Integral::clone () [pure virtual]
     Clones the given Integral factory. The new factory may need to have set_ba-
     sis and set_storage to be called on it.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyInt > sc::Integral::dipole (const Ref<  DipoleData  >  &)
     [pure virtual]
     Return  a	OneBodyInt  that  computes electric dipole moment integrals. The
     canonical order of integrals in a set is x, y, z.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyInt > sc::Integral::efield_dot_vector (const Ref< Efield-
     DotVectorData > &) [pure virtual]
     Return a OneBodyInt that computes the electric field integrals dotted  with
     a given vector.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< TwoBodyInt > sc::Integral::electron_repulsion () [pure virtual]
     Return a TwoBodyInt that computes electron repulsion integrals.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< TwoBodyTwoCenterInt > sc::Integral::electron_repulsion2 () [vir-
     tual]
     Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. If
     this is not re-implemented it will throw.

     Reimplemented in sc::IntegralV3.

   virtual Ref< TwoBodyTwoCenterDerivInt > sc::Integral::electron_repulsion2_de-
     riv () [virtual]
     Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. If
     this is not re-implemented it will throw.

   virtual  Ref<  TwoBodyThreeCenterInt  >  sc::Integral::electron_repulsion3 ()
     [virtual]
     Return a TwoBodyThreeCenterInt that computes electron repulsion  integrals.
     If this is not re-implemented it will throw.

     Reimplemented in sc::IntegralV3.

   virtual   Ref<   TwoBodyThreeCenterDerivInt	>  sc::Integral::electron_repul-
     sion3_deriv () [virtual]
     Return a TwoBodyThreeCenterInt that computes electron repulsion  integrals.
     If this is not re-implemented it will throw.

   virtual  Ref<  TwoBodyDerivInt  >  sc::Integral::electron_repulsion_deriv  ()
     [pure virtual]
     Return a TwoBodyDerivInt that computes electron repulsion derivatives.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual int sc::Integral::equiv (const Ref< Integral > &) [virtual]
     Returns nonzero if this and the given Integral object have the  same  inte-
     gral ordering, normalization conventions, etc.

   virtual Ref< TwoBodyInt > sc::Integral::grt () [virtual]
     Return a TwoBodyInt that computes two-electron integrals specific to linear
     R12  methods. According to the convention in the literature, 'g' stands for
     electron repulsion integral, 'r' for the integral of r12 operator, and  't'
     for the commutator integrals. Implementation for this kind of TwoBodyInt is
     optional.

     Reimplemented in sc::IntegralCints.

   virtual Ref< OneBodyInt > sc::Integral::hcore () [pure virtual]
     Return a OneBodyInt that computes the core Hamiltonian integrals.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyDerivInt > sc::Integral::hcore_deriv () [pure virtual]
     Return a OneBodyDerivInt that computes core Hamiltonian derivatives.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   static  Integral  * sc::Integral::initial_integral (int & argc, char ** argv)
     [static]
     Create an integral factory. This routine looks for  a  -integral  argument,
     then  the environmental variable INTEGRAL. The argument to -integral should
     be either string for a ParsedKeyVal constructor or a classname.  This  fac-
     tory  is not guaranteed to have its storage and basis sets set up properly,
     hence set_basis and set_storage need to be called on it.

   virtual Ref< OneBodyInt > sc::Integral::kinetic () [pure virtual]
     Return a OneBodyInt that computes the kinetic energy.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyDerivInt > sc::Integral::kinetic_deriv () [pure virtual]
     Return a OneBodyDerivInt that computes kinetic energy derivatives.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual CartesianIter * sc::Integral::new_cartesian_iter (int) [pure virtual]

     Return a CartesianIter object. The caller is responsible  for  freeing  the
     object.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual  RedundantCartesianIter  * sc::Integral::new_redundant_cartesian_iter
     (int) [pure virtual]
     Return a RedundantCartesianIter object. The caller is responsible for free-
     ing the object.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual   RedundantCartesianSubIter	 *    sc::Integral::new_redundant_carte-
     sian_sub_iter (int) [pure virtual]
     Return  a	RedundantCartesianSubIter  object. The caller is responsible for
     freeing the object.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual SphericalTransformIter  *  sc::Integral::new_spherical_transform_iter
     (int l, int inv = 0, int subl = -1) [pure virtual]
     Return a SphericalTransformIter object. The caller is responsible for free-
     ing the object.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyInt > sc::Integral::nuclear () [pure virtual]
     Return  a OneBodyInt that computes the nuclear repulsion integrals. Charges
     from the atoms on center one are used. If center two is  not  identical  to
     center one, then the charges on center two are included as well.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyDerivInt > sc::Integral::nuclear_deriv () [pure virtual]
     Return a OneBodyDerivInt that computes nuclear repulsion derivatives.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyInt > sc::Integral::overlap () [pure virtual]
     Return a OneBodyInt that computes the overlap.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyDerivInt > sc::Integral::overlap_deriv () [pure virtual]
     Return a OneBodyDerivInt that computes overlap derivatives.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual Ref< OneBodyInt > sc::Integral::point_charge (const Ref< PointCharge-
     Data > &) [pure virtual]
     Return a OneBodyInt that computes the integrals for interactions with point
     charges.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual  Ref<  OneBodyOneCenterInt  > sc::Integral::point_charge1 (const Ref<
     PointChargeData > &) [virtual]
     Return a OneBodyInt that computes the integrals for interactions with point
     charges.

     Reimplemented in sc::IntegralV3.

   virtual Ref< OneBodyInt > sc::Integral::quadrupole (const Ref<  DipoleData  >
     &) [pure virtual]
     Return a OneBodyInt that computes electric quadrupole moment integrals. The
     canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   void sc::Integral::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.

     Reimplemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual  void  sc::Integral::set_basis  (const  Ref< GaussianBasisSet > & b1,
     const Ref< GaussianBasisSet > & b2 = 0, const Ref< GaussianBasisSet > &  b3
     = 0, const Ref< GaussianBasisSet > & b4 = 0) [virtual]
     Set the basis set for each center.

     Reimplemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   ShellRotation  sc::Integral::shell_rotation (int am, SymmetryOperation &, int
     pure = 0)
     Return the ShellRotation object for a shell of the given angular  momentum.
     Pass nonzero to pure to do solid harmonics.

   virtual  const SphericalTransform * sc::Integral::spherical_transform (int l,
     int inv = 0, int subl = -1) [pure virtual]
     Return a SphericalTransform object. The pointer is only  valid  while  this
     Integral object is valid.

     Implemented in sc::IntegralCints, sc::IntegralCCA, and sc::IntegralV3.

   virtual  size_t sc::Integral::storage_required_eri (const Ref< GaussianBasis-
     Set > & b1, const Ref< GaussianBasisSet > & b2 = 0, const Ref<  GaussianBa-
     sisSet > & b3 = 0, const Ref< GaussianBasisSet > & b4 = 0) [virtual]
     Returns  how much storage will be needed to initialize a two-body integrals
     evaluator for electron repulsion integrals.

     Reimplemented in sc::IntegralCints.

   virtual size_t sc::Integral::storage_required_grt (const Ref<  GaussianBasis-
     Set  > & b1, const Ref< GaussianBasisSet > & b2 = 0, const Ref< GaussianBa-
     sisSet > & b3 = 0, const Ref< GaussianBasisSet > & b4 = 0) [virtual]
     Returns how much storage will be needed to initialize a two-body  integrals
     evaluator for linear R12 integrals.

     Reimplemented in sc::IntegralCints.

Author
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Version 2.3.1			 Thu Sep 3 2026 		 sc::Integral(3)
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