Class GB4DIntegralLibInt¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB4Integral
(Class GB4Integral)
Derived Type¶
public GB4IntraDensIntegralLibInt
(Class GB4IntraDensIntegralLibInt)
Class Documentation¶
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class
GB4DIntegralLibInt
: public GB4Integral¶ Base class for four-center density integrals that use LibInt.
Subclassed by GB4IntraDensIntegralLibInt
Public Functions
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GB4DIntegralLibInt
(long max_shell_type)¶ Initialize a GB4DensIntegralLibInt object.
- Parameters
max_shell_type
: Highest angular momentum index to be expected in the reset method.
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~GB4DIntegralLibInt
()¶
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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, double *p, double *q, 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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