Class GB1ExpGridFn

Inheritance Relationships

Base Type

Derived Types

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

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.

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

long nfn