Public Types |
enum | PrimitiveType { Normalized,
Unnormalized
} |
enum | GaussianType { Cartesian,
Pure
} |
Public Methods |
| GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized) |
| A GaussianShell constructor. More...
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| GaussianShell (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized) |
| A GaussianShell constructor. More...
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| GaussianShell (const Ref< KeyVal > &) |
| Construct a GaussianShell from KeyVal input.
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| GaussianShell (StateIn &) |
| Restore a GaussianShell from a StateIn object.
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| GaussianShell (const Ref< KeyVal > &, int pure) |
| Construct a GaussianShell from KeyVal input. More...
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| ~GaussianShell () |
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. More...
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int | nprimitive () const |
| The number of primitive Gaussian shells.
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int | ncontraction () const |
| The number of contractions formed from the primitives.
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int | nfunction () const |
| The number of basis functions.
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int | max_angular_momentum () const |
| The maximum angular momentum in the shell.
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int | min_angular_momentum () const |
| The minimum angular momentum in the shell.
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int | max_cartesian () const |
| The maximum number of Cartesian functions in any contraction.
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int | am (int con) const |
| The angular momentum of the given contraction.
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int | max_am () const |
| The maximum angular momentum of any contraction.
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int | min_am () const |
| The minimum angular momentum of any contraction.
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char | amchar (int con) const |
| The character symbol for the angular momentum of the given contraction.
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int | nfunction (int con) const |
| The number of basis functions coming from the given contraction.
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int | ncartesian () const |
| The total number of functions if this shell was Cartesian.
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int | ncartesian_with_aminc (int aminc) const |
| The total number of Cartesian functions if this shift is applied to all of the angular momentums.
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int | ncartesian (int con) const |
| The number of Cartesian functions for the given contraction.
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int | is_cartesian (int con) const |
| Returns nonzero if contraction con is Cartesian.
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int | is_pure (int con) const |
| Returns nonzero if contraction con is solid harmonics.
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int | has_pure () const |
| Returns nonzero if any contraction is solid harmonics.
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double | coefficient_unnorm (int con, int prim) const |
| Returns the contraction coef for unnormalized primitives.
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double | coefficient_norm (int con, int prim) const |
| Returns the contraction coef for normalized primitives.
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double | exponent (int iprim) const |
| Returns the exponent of the given primitive.
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int | values (CartesianIter **, SphericalTransformIter **, const SCVector3 &r, double *basis_values) |
| Compute the values for this shell at position r. More...
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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.
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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.
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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.
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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. More...
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int | equiv (const GaussianShell *s) |
| Returns true if this and the argument are equivalent.
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double | extent (double threshold) const |
| Returns a radius. More...
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double | monobound (double r) const |
| Returns a bound for the basis function. More...
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void | print (std::ostream &=ExEnv::out0()) const |
| Print the object.
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