Class GB1GridFn¶
- Defined in File fns.h
Inheritance Relationships¶
Base Type¶
public GBCalculator
(Class GBCalculator)
Derived Types¶
public GB1DMGridFn
(Class GB1DMGridFn)public GB1ExpGridFn
(Class GB1ExpGridFn)
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.
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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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void
cart_to_pure
()¶
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const long
get_shell_type0
() const¶
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long
get_dim_work
()¶
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long
get_dim_output
()¶
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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.
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