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sc::OneBodyDerivIntCCA(3) MPQC sc::OneBodyDerivIntCCA(3) NAME sc::OneBodyDerivIntCCA - This implements one body derivative integrals. SYNOPSIS #include <obintcca.h> Inherits sc::OneBodyDerivInt. Public Member Functions OneBodyDerivIntCCA (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralEvaluatorFactory, bool, string) void compute_shell (int, int, DerivCenters &) Compute the derivative integrals and place the result in the buffer returned by buffer(). void compute_shell (int, int, int) Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer(). Public Member Functions inherited from sc::OneBodyDerivInt OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b) OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) int nbasis () const Return the number of basis functions on center one. int nbasis1 () const Return the number of basis functions on the center one. int nbasis2 () const Return the number of basis functions on the center two. 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. 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. const double * buffer () const The computed shell integrals will be put in the buffer returned by this member. virtual void compute_shell (int ish, int jsh, DerivCenters &)=0 Compute the derivative integrals and place the result in the buffer returned by buffer(). virtual void compute_shell (int ish, int jsh, int center)=0 Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer(). 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 Types typedef void(Int1eCCA::* IntegralFunction) (int, int, DerivCenters &) Protected Attributes Ref< Int1eCCA > int1ecca_ Protected Attributes inherited from sc::OneBodyDerivInt Integral * integral_ Ref< GaussianBasisSet > bs1 Ref< GaussianBasisSet > bs2 double * buffer_ Additional Inherited Members Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Detailed Description This implements one body derivative integrals. It is given a function pointer to the Int1eCCA member that computes the particular integral of interest. Member Function Documentation void sc::OneBodyDerivIntCCA::compute_shell (int ish, int jsh, DerivCenters &) [virtual] Compute the derivative integrals and place the result in the buffer returned by buffer(). Implements sc::OneBodyDerivInt. void sc::OneBodyDerivIntCCA::compute_shell (int ish, int jsh, int center) [virtual] Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer(). Implements sc::OneBodyDerivInt. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::OneBodyDerivIntCCA(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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