FreeBSD Manual Pages
sc::OneBodyOneCenterInt(3) MPQC sc::OneBodyOneCenterInt(3) NAME sc::OneBodyOneCenterInt - OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions. SYNOPSIS #include <obint.h> Inherits sc::RefCount. Inherited by sc::OneBodyOneCenterWrapper. Public Member Functions 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. Protected Member Functions OneBodyOneCenterInt (Integral *integral, const Ref< GaussianBasisSet > &b1) Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes Integral * integral_ Ref< GaussianBasisSet > bs1_ double * buffer_ Detailed Description OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions. Member Function Documentation virtual Ref< OneBodyOneCenterInt > sc::OneBodyOneCenterInt::clone () [virtual] Returns a clone of this. The default implementation throws an exception. virtual bool sc::OneBodyOneCenterInt::cloneable () [virtual] Return true if the clone member can be called. The default implementation returns false. virtual void sc::OneBodyOneCenterInt::compute_shell (int) [pure virtual] Computes the integrals for basis functions on the given shell. Implemented in sc::OneBodyOneCenterWrapper. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::OneBodyOneCenterInt(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
Want to link to this manual page? Use this URL:
<https://man.freebsd.org/cgi/man.cgi?query=sc_OneBodyOneCenterInt&sektion=3&manpath=FreeBSD+Ports+14.3.quarterly>