Class GB2AttractionIntegral¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB2Integral
(Class GB2Integral)
Derived Types¶
public GB2ErfAttractionIntegral
(Class GB2ErfAttractionIntegral)public GB2GaussAttractionIntegral
(Class GB2GaussAttractionIntegral)public GB2NuclearAttractionIntegral
(Class GB2NuclearAttractionIntegral)
Class Documentation¶
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class
GB2AttractionIntegral
: public GB2Integral¶ Compute the nuclear attraction integrals in a Gaussian orbital basis.
Subclassed by GB2ErfAttractionIntegral, GB2GaussAttractionIntegral, GB2NuclearAttractionIntegral
Public Functions
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GB2AttractionIntegral
(long max_shell_type, double *charges, double *centers, long ncharge)¶ Initialize a GB2AttractionIntegral object.
- Parameters
max_shell_type
: Highest angular momentum index to be expected in the reset method.
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~GB2AttractionIntegral
()¶
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virtual void
add
(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶ Add results for a combination of Cartesian primitive shells to the work array.
- Parameters
coeff
: Product of the contraction coefficients of the two primitives.alpha0
: The exponent of primitive shell 0.alpha1
: The exponent of primitive shell 1.scales0
: The normalization prefactors for basis functions in primitive shell 0scales1
: The normalization prefactors for basis functions in primitive shell 1
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virtual void
laplace_of_potential
(double gamma, double arg, long mmax, double *output) = 0¶ Evaluate the Laplace transform of the the potential applied to nuclear attraction terms.
For theoretical details and the precise definition of the Laplace transform, we refer to the following paper:
Ahlrichs, R. A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials. Phys. Chem. Chem. Phys. 8, 3072–3077 (2006). 10.1039/B605188J
For the general definition of this transform, see Eq. (8) in the reference above. Section 5 contains solutions of the Laplace transform for several popular cases.
- Parameters
gamma
: Sum of the exponents of the two gaussian functions involved in the integral. Similar to the first term in Eq. (3) in Ahlrichs’ paper.arg
: Rescaled distance between the two centers obtained from the application of the Gaussian product theorem. Equivalent to Eq. (5) in Ahlrichs’ paper.mmax
: Maximum derivative of the Laplace transform to be considered.output
: Output array. The size must be at least mmax + 1.
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