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sc::TwoBodyDerivIntCints(3) MPQC sc::TwoBodyDerivIntCints(3) 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. virtual void compute_shell (int, int, int, int, DerivCenters &)=0 Given for shell indices, this will cause the integral buffer to be filled in. virtual int log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0 Return log base 2 of the maximum magnitude of any integral in a shell block. 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::TwoBodyDerivIntCints(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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