sc::GaussianBasisSet::Shell Class Reference
Shell is a GaussianShell that is part of GaussianBasisSet, i.e. has a center on which it's centered. More...
#include <chemistry/qc/basis/gaussbas.h>
Inheritance diagram for sc::GaussianBasisSet::Shell:
Public Member Functions | |
| Shell (const GaussianBasisSet *basis, unsigned int center, const GaussianShell &shell) | |
| Shell (const Shell &other) | |
| Shell & | operator= (const Shell &other) |
| bool | equiv (const Shell &s) const |
| Returns true if this and the argument are equivalent. | |
| const GaussianBasisSet * | basis () const |
| unsigned int | center () const |
 Public Member Functions inherited from sc::GaussianShell | |
| GaussianShell (const std::vector< unsigned int > &am, const std::vector< bool > &puream, const std::vector< double > &exps, const std::vector< double > &contr_coefs, PrimitiveType pt=GaussianShell::Normalized, bool normalize_shell=true) | |
| Constructs GaussianShell programmatically. More... | |
| GaussianShell (const Ref< KeyVal > &kv, int pure=-1) | |
| Construct a GaussianShell object from KeyVal input. More... | |
| GaussianShell (const GaussianShell &other) | |
| Copy constructor (deep :-) | |
| DEPRECATED | GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized, bool do_normalize_shell=true) |
| DEPRECATED | GaussianShell (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized) |
| unsigned int | nprimitive () const |
| The number of primitive Gaussian shells. | |
| unsigned int | ncontraction () const |
| The number of contractions formed from the primitives. | |
| unsigned 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. | |
| const std::vector< unsigned int > & | am () const |
| The angular momenta of contractions. | |
| unsigned int | am (int con) const |
| The angular momentum of the given contraction. | |
| unsigned int | max_am () const |
| The maximum angular momentum of any contraction. | |
| unsigned 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. | |
| unsigned int | nfunction (int con) const |
| The number of basis functions coming from the given contraction. | |
| unsigned int | ncartesian () const |
| The total number of functions if this shell was Cartesian. | |
| unsigned int | ncartesian_with_aminc (int aminc) const |
| The total number of Cartesian functions if this shift is applied to all of the angular momentums. | |
| unsigned int | ncartesian (int con) const |
| The number of Cartesian functions for the given contraction. | |
| bool | is_cartesian (int con) const |
| Returns nonzero if contraction con is Cartesian. | |
| bool | has_cartesian () const |
| Returns nonzero if any contraction is Cartesian. | |
| bool | is_pure (int con) const |
| Returns true if contraction con is solid harmonics. | |
| const std::vector< bool > & | is_pure () const |
| Vector of booleans that indicate whether each contraction is solid harmonics. | |
| bool | has_pure () const |
| Returns true if any contraction is solid harmonics. | |
| int | contraction_to_function (int c) const |
| Returns the number of the first function in the given contraction. | |
| int | function_to_contraction (int f) const |
| Returns the contraction to which this function belongs. | |
| 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. | |
| const std::vector< double > & | coefficient_unnorm_block () const |
| returns coefficients for unnormalization primitives, in block form | |
| double | exponent (int iprim) const |
| Returns the exponents of the given primitive. | |
| const std::vector< double > & | exponents () const |
| Returns the exponents. | |
| int | values (CartesianIter **, SphericalTransformIter **, const SCVector3 &r, double *basis_values) |
| Compute the values for this shell at position r. More... | |
| 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. More... | |
| bool | equiv (const GaussianShell &s) const |
| Returns true if this and the argument are equivalent. | |
| double | extent (double threshold) const |
| Returns a radius. More... | |
| double | monobound (double r) const |
| Returns a bound for the basis function. More... | |
| void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| 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. More... | |
Friends | |
| class | GaussianBasisSet |
Additional Inherited Members | |
| Public Types inherited from sc::GaussianShell | |
| enum | PrimitiveType { Normalized, Unnormalized } |
| enum | GaussianType { Cartesian, Pure } |
| Static Public Member Functions inherited from sc::GaussianShell | |
| static double | epsilon () |
| static GaussianShell | unit () |
| Static Public Attributes inherited from sc::GaussianShell | |
| static const char * | amtypes |
| static const char * | AMTYPES |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
Shell is a GaussianShell that is part of GaussianBasisSet, i.e. has a center on which it's centered.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/gaussbas.h