Class GB1GridFn

Inheritance Relationships

Base Type

Derived Types

Class Documentation

class GB1GridFn : public GBCalculator

Base class for grid calculators that require only a single loop over all basis functions.

Subclassed by GB1DMGridFn, GB1ExpGridFn

Public Functions

GB1GridFn(long max_shell_type, long dim_work, long dim_output)

Construct a GB1GridFn object.

Parameters
  • max_shell_type: The maximum shell type in the basis set.
  • dim_work: A multiplier for the size of the work array, e.g. when multiple results need to be stored, such as the orbitals and its gradient.
  • dim_output: The number of results for each grid point, e.g. 3 for a density gradient.

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)

void cart_to_pure()
const long get_shell_type0() const
long get_dim_work()
long get_dim_output()
virtual void add(double coeff, double alpha0, const double *scales0) = 0

Add contributions to work array for current grid point and given primitive shell.

Parameters
  • coeff: Contraction coefficient of current primitive shells.
  • alpha0: Exponent of the primitive shell.
  • scales0: Normalization prefactors for primitives in the shell.

Protected Attributes

const long dim_work
const long dim_output
long shell_type0
const double *r0
const double *point
IterPow1 i1p