Class GB4IntegralLibInt¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB4Integral
(Class GB4Integral)
Derived Types¶
public GB4DeltaIntegralLibInt
(Class GB4DeltaIntegralLibInt)public GB4ElectronRepulsionIntegralLibInt
(Class GB4ElectronRepulsionIntegralLibInt)public GB4ErfIntegralLibInt
(Class GB4ErfIntegralLibInt)public GB4GaussIntegralLibInt
(Class GB4GaussIntegralLibInt)public GB4RAlphaIntegralLibInt
(Class GB4RAlphaIntegralLibInt)
Class Documentation¶
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class
GB4IntegralLibInt
: public GB4Integral¶ Base class for four-center integrals that use LibInt.
Subclassed by GB4DeltaIntegralLibInt, GB4ElectronRepulsionIntegralLibInt, GB4ErfIntegralLibInt, GB4GaussIntegralLibInt, GB4RAlphaIntegralLibInt
Public Functions
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GB4IntegralLibInt
(long max_shell_type)¶ Initialize a GB4IntegralLibInt object.
- Parameters
max_shell_type
: Highest angular momentum index to be expected in the reset method.
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~GB4IntegralLibInt
()¶
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virtual void
reset
(long shell_type0, long shell_type1, long shell_type2, long shell_type3, const double *r0, const double *r1, const double *r2, const double *r3)¶ Set internal parameters for a new group of four contractions.
See base class for details.
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virtual void
add
(double coeff, double alpha0, double alpha1, double alpha2, double alpha3, const double *scales0, const double *scales1, const double *scales2, const double *scales3)¶ Add results for a combination of Cartesian primitive shells to the work array.
See base class for details.
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virtual void
laplace_of_potential
(double prefac, double rho, double t, long mmax, double *output) = 0¶ Evaluate the Laplace transform of the the potential.
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
prefac
: Prefactor with which all results in the output array are multiplied.rho
: See Eq. (3) in Ahlrichs’ paper.t
: Rescaled distance between the two centers obtained from the application of the Gaussian product theorem. See 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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