oracular (3) sc_TwoBodyDerivIntCints.3.gz

NAME

       sc::TwoBodyDerivIntCints - This implements electron repulsion derivative integrals in the IntV3 library.

SYNOPSIS

       #include <tbintcints.h>

       Inherits sc::TwoBodyDerivInt.

   Public Member Functions
       TwoBodyDerivIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet
           > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage,
           tbinteval int2etype)
       int log2_shell_bound (int, int, int, int)
           Return log base 2 of the maximum magnitude of any integral in a shell block.
       void compute_shell (int, int, int, int, DerivCenters &)
           Given for shell indices, this will cause the integral buffer to be filled in.
       size_t used_storage () const

       Public Member Functions inherited from sc::TwoBodyDerivInt
       int nbasis () const
           Return the number of basis functions on center one.
       int nbasis1 () const
           Return the number of basis functions on center one.
       int nbasis2 () const
           Return the number of basis functions on center two.
       int nbasis3 () const
           Return the number of basis functions on center three.
       int nbasis4 () const
           Return the number of basis functions on center four.
       int nshell () const
           Return the number of shells on center one.
       int nshell1 () const
           Return the number of shells on center one.
       int nshell2 () const
           Return the number of shells on center two.
       int nshell3 () const
           Return the number of shells on center three.
       int nshell4 () const
           Return the number of shells on center four.
       Ref< GaussianBasisSet > basis ()
           Return the basis set on center one.
       Ref< GaussianBasisSet > basis1 ()
           Return the basis set on center one.
       Ref< GaussianBasisSet > basis2 ()
           Return the basis set on center two.
       Ref< GaussianBasisSet > basis3 ()
           Return the basis set on center three.
       Ref< GaussianBasisSet > basis4 ()
           Return the basis set on center four.
       const double * buffer () const
           The computed shell integrals will be put in the buffer returned by this member.

       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.

   Protected Attributes
       Ref< Int2eCints > int2ecints_

       Protected Attributes inherited from sc::TwoBodyDerivInt
       Integral * integral_
       Ref< GaussianBasisSet > bs1_
       Ref< GaussianBasisSet > bs2_
       Ref< GaussianBasisSet > bs3_
       Ref< GaussianBasisSet > bs4_
       double * buffer_

   Additional Inherited Members
       Protected Member Functions inherited from sc::TwoBodyDerivInt
       TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet >
           &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)

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

Detailed Description

       This implements electron repulsion derivative integrals in the IntV3 library.

Member Function Documentation

   void sc::TwoBodyDerivIntCints::compute_shell (int, int, int, int, DerivCenters &) [virtual]
       Given for shell indices, this will cause the integral buffer to be filled in.

       Implements sc::TwoBodyDerivInt.

   int sc::TwoBodyDerivIntCints::log2_shell_bound (int, int, int, int) [virtual]
       Return log base 2 of the maximum magnitude of any integral in a shell block. An index of -1 for any
       argument indicates any shell.

       Implements sc::TwoBodyDerivInt.

Author

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