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sc::OneBodyOneCenterWrapper(3) MPQC sc::OneBodyOneCenterWrapper(3) NAME sc::OneBodyOneCenterWrapper SYNOPSIS Inherits sc::OneBodyOneCenterInt. Public Member Functions OneBodyOneCenterWrapper (const Ref< OneBodyInt > &ob, int sh2=0) void compute_shell (int) Computes the integrals for basis functions on the given shell. Public Member Functions inherited from sc::OneBodyOneCenterInt int nbasis () const Returns the number of basis functions on center one. int nbasis1 () const Returns the number of basis functions on the center one. int nshell () const Return the number of shells on center one. int nshell1 () const Return the number of shells on the center one. Ref< GaussianBasisSet > basis () Return the basis set on center one. Ref< GaussianBasisSet > basis1 () Return the basis set on the center one. const double * buffer () const Returns the buffer where the integrals are placed. virtual void compute_shell (int)=0 Computes the integrals for basis functions on the given shell. virtual void reinitialize () This is called for one body integrals that take data to let them know that the data they reference has changed. virtual bool cloneable () Return true if the clone member can be called. virtual Ref< OneBodyOneCenterInt > clone () Returns a clone of this. Integral * integral () const 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. Additional Inherited Members Protected Member Functions inherited from sc::OneBodyOneCenterInt OneBodyOneCenterInt (Integral *integral, const Ref< GaussianBasisSet > &b1) Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes inherited from sc::OneBodyOneCenterInt Integral * integral_ Ref< GaussianBasisSet > bs1_ double * buffer_ Member Function Documentation void sc::OneBodyOneCenterWrapper::compute_shell (int) [virtual] Computes the integrals for basis functions on the given shell. Implements sc::OneBodyOneCenterInt. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::OneBodyOneCenterWrapper(3)
NAME | SYNOPSIS | Member Function Documentation | Author
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