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sc::OneBodyIntCints(3) MPQC sc::OneBodyIntCints(3) NAME sc::OneBodyIntCints - This implements most one body integrals in the Cints library. SYNOPSIS #include <obintcints.h> Inherits sc::OneBodyInt. Public Member Functions OneBodyIntCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction) void set_multipole_origin (const Ref< DipoleData > &) void set_EdotV_origin (const Ref< EfieldDotVectorData > &) void set_Q_origin (const Ref< PointChargeData > &) void compute_shell (int, int) Computes the integrals between basis functions in the given shell pair. bool cloneable () Return true if the clone member can be called. Ref< OneBodyInt > clone () Returns a clone of this. Public Member Functions inherited from sc::OneBodyInt 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 nbasis2 () const Returns 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 the center one. int nshell2 () const Return the number of shells on the center two. Ref< GaussianBasisSet > basis () Return the basis set on center one. Ref< GaussianBasisSet > basis1 () Return the basis set on the center one. Ref< GaussianBasisSet > basis2 () Return the basis set on the center two. const double * buffer () const Returns the buffer where the integrals are placed. virtual void compute_shell (int, int)=0 Computes the integrals between basis functions in the given shell pair. 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< OneBodyInt > 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::OneBodyInt OneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0) Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes inherited from sc::OneBodyInt Integral * integral_ Ref< GaussianBasisSet > bs1_ Ref< GaussianBasisSet > bs2_ double * buffer_ Detailed Description This implements most one body integrals in the Cints library. It is given a function pointer to the Int1e member that computes the particular integral of interest. Member Function Documentation Ref< OneBodyInt > sc::OneBodyIntCints::clone () [virtual] Returns a clone of this. The default implementation throws an exception. Reimplemented from sc::OneBodyInt. bool sc::OneBodyIntCints::cloneable () [virtual] Return true if the clone member can be called. The default implementation returns false. Reimplemented from sc::OneBodyInt. void sc::OneBodyIntCints::compute_shell (int, int) [virtual] Computes the integrals between basis functions in the given shell pair. Implements sc::OneBodyInt. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::OneBodyIntCints(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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