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sc::GaussianShell(3) MPQC sc::GaussianShell(3) NAME sc::GaussianShell - A Gaussian orbital shell. SYNOPSIS #include <gaussshell.h> Inherits sc::SavableState. Public Types enum PrimitiveType { Normalized, Unnormalized } enum GaussianType { Cartesian, Pure } Public Member Functions GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized, bool do_normalize_shell=true) A GaussianShell constructor. GaussianShell (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized) A GaussianShell constructor. GaussianShell (const Ref< KeyVal > &) Construct a GaussianShell from KeyVal input. GaussianShell (StateIn &) Restore a GaussianShell from a StateIn object. GaussianShell (const Ref< KeyVal > &, int pure) Construct a GaussianShell from KeyVal input. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. int nprimitive () const The number of primitive Gaussian shells. int ncontraction () const The number of contractions formed from the primitives. int nfunction () const The number of basis functions. int max_angular_momentum () const The maximum angular momentum in the shell. int min_angular_momentum () const The minimum angular momentum in the shell. int max_cartesian () const The maximum number of Cartesian functions in any contraction. int am (int con) const The angular momentum of the given contraction. int max_am () const The maximum angular momentum of any contraction. int min_am () const The minimum angular momentum of any contraction. char amchar (int con) const The character symbol for the angular momentum of the given contraction. int nfunction (int con) const The number of basis functions coming from the given contraction. int ncartesian () const The total number of functions if this shell was Cartesian. int ncartesian_with_aminc (int aminc) const The total number of Cartesian functions if this shift is applied to all of the angular momentums. int ncartesian (int con) const The number of Cartesian functions for the given contraction. int is_cartesian (int con) const Returns nonzero if contraction con is Cartesian. int is_pure (int con) const Returns nonzero if contraction con is solid harmonics. int has_pure () const Returns nonzero if any contraction is solid harmonics. double coefficient_unnorm (int con, int prim) const Returns the contraction coef for unnormalized primitives. double coefficient_norm (int con, int prim) const Returns the contraction coef for normalized primitives. double exponent (int iprim) const Returns the exponent of the given primitive. int values (CartesianIter **, SphericalTransformIter **, const SCVector3 &r, double *basis_values) Compute the values for this shell at position r. int grad_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *g_values, double *basis_values=0) const Like values(...), but computes gradients of the basis function values, too. int hessian_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *h_values, double *g_values=0, double *basis_values=0) const Like values(...), but computes first and second derivatives of the basis function values, too. double relative_overlap (const Ref< Integral > &, int con, int func1, int func2) const Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. double relative_overlap (int con, int a1, int b1, int c1, int a2, int b2, int c2) const Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. int equiv (const GaussianShell *s) Returns true if this and the argument are equivalent. double extent (double threshold) const Returns a radius. double monobound (double r) const Returns a bound for the basis function. void print (std::ostream &=ExEnv::out0()) const Print the object. Public Member Functions inherited from sc::SavableState SavableState & operator= (const SavableState &) void save_state (StateOut &) Save the state of the object as specified by the StateOut object. void save_object_state (StateOut &) This can be used for saving state when the exact type of the object is known for both the save and the restore. virtual void save_vbase_state (StateOut &) Save the virtual bases for the object. virtual void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. Public Member Functions inherited from sc::DescribedClass DescribedClass (const DescribedClass &) DescribedClass & operator= (const DescribedClass &) ClassDesc * class_desc () const throw () This returns the unique pointer to the ClassDesc corresponding to the given type_info object. const char * class_name () const Return the name of the object's exact type. int class_version () const Return the version of the class. virtual void print (std::ostream &=ExEnv::out0()) const Print the object. 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 Static Public Member Functions inherited from sc::SavableState static void save_state (SavableState *s, StateOut &) static SavableState * restore_state (StateIn &si) Restores objects saved with save_state. static SavableState * key_restore_state (StateIn &si, const char *keyword) Like restore_state, but keyword is used to override values while restoring. static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) Protected Member Functions inherited from sc::SavableState SavableState (const SavableState &) SavableState (StateIn &) Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Detailed Description A Gaussian orbital shell. Constructor & Destructor Documentation sc::GaussianShell::GaussianShell (int ncn, int nprm, double * e, int * am, int * pure, double ** c, PrimitiveType pt = GaussianShell::Normalized, bool do_normalize_shell = true) A GaussianShell constructor. Users of GaussianShell must pass pointers to newed memory that is kept by GaussianShell and deleted by the destructor. The arguments for the following ctor are: • ncn is the number of contracted functions (1 except for SP and gen. con.) • nprm is the number of primitives • e gives the exponents (length nprm) • am gives the angular momentum (length ncn) • pure is 1 for pure am and 0 for cartesian (length ncn) • c are the contraction coefficients (length ncn by nprm) • pt describes whether the primitive functions are to be considered normalized or unnormalized. This effects whether or not c is manipulated to give the correct normalization. • If do_normalize_shell is true (the default), then the shell normalization constants will be folded into the coefficients. sc::GaussianShell::GaussianShell (int ncn, int nprm, double * e, int * am, GaussianType pure, double ** c, PrimitiveType pt = GaussianShell::Normalized) A GaussianShell constructor. In this ctor pure is either GaussianShell::Cartesian or Gaussian::Pure and all of the contracted functions are treated in that way. (The user doesn\'t need to compute generate a int*pure vector in this case.) sc::GaussianShell::GaussianShell (const Ref< KeyVal > &, int pure) Construct a GaussianShell from KeyVal input. If pure is nonzero Cartesian functions will be used, otherwise, solid harmonics will be used. Member Function Documentation double sc::GaussianShell::extent (double threshold) const Returns a radius. All functions in the shell are below threshold outside this radius. double sc::GaussianShell::monobound (double r) const Returns a bound for the basis function. This bound is defined so that it is positive and monotonically decreasing as a function of r. void sc::GaussianShell::print (std::ostream & = ExEnv::out0()) const [virtual] Print the object. Reimplemented from sc::DescribedClass. double sc::GaussianShell::relative_overlap (int con, int a1, int b1, int c1, int a2, int b2, int c2) const Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. func1 and func2 are determined according to the axis exponents, a1, b1, c1, a2, b2, and c2. void sc::GaussianShell::save_data_state (StateOut &) [virtual] Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from sc::SavableState. int sc::GaussianShell::values (CartesianIter **, SphericalTransformIter **, const SCVector3 & r, double * basis_values) Compute the values for this shell at position r. The basis_values argument must be vector of length nfunction(). Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::GaussianShell(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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