Class GB1ExpGridOrbGradientFn¶
- Defined in File fns.h
Inheritance Relationships¶
Base Type¶
public GB1ExpGridFn
(Class GB1ExpGridFn)
Class Documentation¶
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class
GB1ExpGridOrbGradientFn
: public GB1ExpGridFn¶ Evaluates the gradient of a selection of orbitals on a grid.
Content of work_basis (at one grid point): [0] Basis function derivative toward x. [1] Basis function derivative toward y. [2] Basis function derivative toward z. Content of the argument ‘output’ (at one grid point): [i*norb + 0] derivative of orbital i toward x. [i*norb + 1] derivative of orbital i toward y. [i*norb + 2] derivative of orbital i toward z.
Public Functions
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GB1ExpGridOrbGradientFn
(long max_shell_type, long nfn, long *iorbs, long norb)¶ Construct a GB1ExpGridOrbGradientFn 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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