#include <gaussshell.h>
Inheritance diagram for sc::GaussianShell:
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(. | |
int | hessian_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *h_values, double *g_values=0, double *basis_values=0) const |
Like values(. | |
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. |
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:
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.)
Construct a GaussianShell from KeyVal input.
If pure is nonzero Cartesian functions will be used, otherwise, solid harmonics will be used.
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::ncartesian_with_aminc | ( | int | aminc | ) | const |
The total number of Cartesian functions if this shift is applied to all of the angular momentums.
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().
int sc::GaussianShell::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 sc::GaussianShell::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 sc::GaussianShell::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 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.
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.