NAME

       sc::EriCints - EriCints is a specialization of Int2eCints that computes electron repulsion integrals.

SYNOPSIS

       #include <eri.h>

       Inherits sc::Int2eCints.

   Public Member Functions
       EriCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref<
           GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)
       double * buffer (TwoBodyInt::tbint_type te_type) const
           Returns the location of the buffer with target integrals.
       void compute_quartet (int *, int *, int *, int *)
           Evaluate the target quartet of integrals.

       Public Member Functions inherited from sc::Int2eCints
       Int2eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref<
           GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)
       void init_storage (size_t)
           Sets storage limit and starts storage tracking.
       void done_storage ()
           Finishes storage tracking.
       size_t storage_used () const
           Reports how much storage is actually used at a given time.
       int redundant () const
           Whether redundant integrals are returned.
       void set_redundant (int flag)
           Set redundant flag.
       int permute () const
           Whether shells can be permuted.
       void set_permute (int flag)
           Set shell permutation flag.
       Ref< GaussianBasisSet > basis ()
       Ref< GaussianBasisSet > basis1 ()
       Ref< GaussianBasisSet > basis2 ()
       Ref< GaussianBasisSet > basis3 ()
       Ref< GaussianBasisSet > basis4 ()

       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 size_t storage_required (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0,
           const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)

   Additional Inherited Members
       Protected Member Functions inherited from sc::Int2eCints
       void check_storage_ () const
       void transform_contrquartets_ (double *, double *)
       void sort_contrquartets_to_shellquartet_ (double *, double *)
       void permute_target_ (double *, double *, int, int, int)
       void permute_1234_to_1243_ (double *, double *)
       void permute_1234_to_2134_ (double *, double *)
       void permute_1234_to_2143_ (double *, double *)
       void permute_1234_to_3412_ (double *, double *)
       void permute_1234_to_3421_ (double *, double *)
       void permute_1234_to_4312_ (double *, double *)
       void permute_1234_to_4321_ (double *, double *)
       void get_nonredundant_ints_ (double *, double *, int, int, int)

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

       Static Protected Member Functions inherited from sc::Int2eCints
       static size_t storage_required_ (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0,
           const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)

       Protected Attributes inherited from sc::Int2eCints
       Integral * integral_
       Ref< GaussianBasisSet > bs1_
       Ref< GaussianBasisSet > bs2_
       Ref< GaussianBasisSet > bs3_
       Ref< GaussianBasisSet > bs4_
       Ref< MessageGrp > grp_
       GaussianShell * int_shell1_
       GaussianShell * int_shell2_
       GaussianShell * int_shell3_
       GaussianShell * int_shell4_
       int permute_
       int redundant_
       size_t storage_
       size_t storage_used_
       double * tformbuf_

Detailed Description

       EriCints is a specialization of Int2eCints that computes electron repulsion integrals.

Member Function Documentation

   double * sc::EriCints::buffer (TwoBodyInt::tbint_type) const [inline],  [virtual]
       Returns the location of the buffer with target integrals.

       Implements sc::Int2eCints.

   void sc::EriCints::compute_quartet (int *, int *, int *, int *) [virtual]
       Evaluate the target quartet of integrals.

       Implements sc::Int2eCints.

Author

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