Class GB1ExpGridOrbitalFn¶
- Defined in File fns.h
Inheritance Relationships¶
Base Type¶
public GB1ExpGridFn(Class GB1ExpGridFn)
Class Documentation¶
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class
GB1ExpGridOrbitalFn: public GB1ExpGridFn¶ Evaluates a selection of orbitals on a grid.
Content of work_basis (at one grid point): [0] Basis function value. Content of the argument ‘output’ (at one grid point): [0-norb] Values of the orbitals.
Public Functions
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GB1ExpGridOrbitalFn(long max_shell_type, long nfn, long *iorbs, long norb)¶ Construct a GB1ExpGridOrbitalFn object.
- Parameters
max_shell_type: The maximum shell type in the basis set.nfn: The number of orbitals (occupied and virtual).iorbs: An array with orbitals to be computed.norb: The number of elements in iorbs.
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virtual void
reset(long shell_type0, const double *r0, const double *point)¶ Reset calculator for a new contraction.
- Parameters
shell_type0: Shell type of contraction.r0: Center of the contraction. (size=3)point: Cartesian coordinates of the grid point. (size=3)
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virtual void
add(double coeff, double alpha0, const double *scales0)¶ Add contributions to work array for current grid point and given primitive shell.
(See base class for more details.)
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virtual void
compute_point_from_exp(double *work_basis, double *coeffs, long nbasis, double *output)¶ Compute (final) results for a given grid point.
- Parameters
work_basis: Properties of basis functions computed for the current grid point. (Work done by add method.) (size=nbasis*dim_work)coeffs: The orbital expansion coefficients. (size=nbasis*nfn)nbasis: The number of basis functions.output: The output array for the current grid point. (size=dim_output)
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