Class GB1ExpGridFn¶
- Defined in File fns.h
Inheritance Relationships¶
Base Type¶
public GB1GridFn
(Class GB1GridFn)
Derived Types¶
public GB1ExpGridOrbGradientFn
(Class GB1ExpGridOrbGradientFn)public GB1ExpGridOrbitalFn
(Class GB1ExpGridOrbitalFn)
Class Documentation¶
-
class
GB1ExpGridFn
: public GB1GridFn¶ Base class for GB1 grid calculators that use the expansion coefficients of the orbitals.
Subclassed by GB1ExpGridOrbGradientFn, GB1ExpGridOrbitalFn
Public Functions
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GB1ExpGridFn
(long max_shell_type, long nfn, long dim_work, long dim_output)¶ Construct a GB1ExpGridFn object.
- Parameters
max_shell_type
: The maximum shell type in the basis set.nfn
: The number of orbitals (occupied and virtual).dim_work
: A multiplier for the size of the work array, e.g. when multiple results need to be stored, such as an orbital and its gradient.dim_output
: The number of results, i.e. elements in output and pot arguments, for each grid point, e.g. 3 for a density gradient.
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virtual void
compute_point_from_exp
(double *work_basis, double *coeffs, long nbasis, double *output) = 0¶ 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)
Protected Attributes
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long
nfn
¶
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