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sc::OneBodyOneCenterDerivInt(3) MPQC sc::OneBodyOneCenterDerivInt(3) NAME sc::OneBodyOneCenterDerivInt - OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. SYNOPSIS #include <obint.h> Inherits sc::RefCount. Public Member Functions OneBodyOneCenterDerivInt (Integral *, const Ref< GaussianBasisSet > &b) 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 nshell () const Return the number of shells on center one. int nshell1 () const Return the number of shells on center one. Ref< GaussianBasisSet > basis () Return the basis set on center one. Ref< GaussianBasisSet > basis1 () Return the basis set on center one. const double * buffer () const The computed shell integrals will be put in the buffer returned by this member. virtual void compute_shell (int ish, DerivCenters &)=0 Compute the derivative integrals and place the result in the buffer returned by buffer(). virtual void compute_shell (int ish, 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 Attributes Integral * integral_ Ref< GaussianBasisSet > bs1 double * buffer_ Additional Inherited Members Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Detailed Description OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. Member Function Documentation const double * sc::OneBodyOneCenterDerivInt::buffer () const The computed shell integrals will be put in the buffer returned by this member. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025sc::OneBodyOneCenterDerivInt(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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