| sc::GaussianShell(3) | MPQC | sc::GaussianShell(3) |
sc::GaussianShell - A Gaussian orbital shell.
#include <gaussshell.h>
Inherits sc::SavableState.
enum PrimitiveType { Normalized, Unnormalized
}
enum GaussianType { Cartesian, Pure }
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.
A Gaussian orbital shell.
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:
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.)
Construct a GaussianShell from KeyVal input. If pure is nonzero Cartesian functions will be used, otherwise, solid harmonics will be used.
Returns a radius. All functions in the shell are below threshold outside this radius.
Returns a bound for the basis function. This bound is defined so that it is positive and monotonically decreasing as a function of r.
Print the object.
Reimplemented from sc::DescribedClass.
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.
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.
Compute the values for this shell at position r. The basis_values argument must be vector of length nfunction().
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| Fri Dec 2 2022 | Version 2.3.1 |