Class GB2DMGridFn¶
- Defined in File fns.h
Inheritance Relationships¶
Base Type¶
public GBCalculator
(Class GBCalculator)
Derived Type¶
public GB2DMGridHartreeFn
(Class GB2DMGridHartreeFn)
Class Documentation¶
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class
GB2DMGridFn
: public GBCalculator¶ Base class for grid calculators that require a double loop over all basis functions.
Subclassed by GB2DMGridHartreeFn
Public Functions
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GB2DMGridFn
(long max_shell_type)¶
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void
reset
(long shell_type0, long shell_type1, const double *r0, const double *r1, const double *point)¶ Reset calculator for a new pair of contractions.
- Parameters
shell_type0
: Shell type of first contraction.shell_type1
: Shell type of second contraction.r0
: Center of the first contraction. (size=3)r1
: Center of the second 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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const long
get_shell_type1
() const¶
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virtual void
add
(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1) = 0¶ Add contributions to work array for current grid point and given pair of primitive shells.
- Parameters
coeff
: Product of contraction coefficients of current primitive shells.alpha0
: Exponent of the first shell.alpha1
: Exponent of the second shell.scales0
: Normalization prefactors for primitives in first shell.scales1
: Normalization prefactors for primitives in second shell.
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