Interaction of two normalized Gaussian charge distributions exp(-r^2/s_i^2) and exp(-r^2/s_j^2): erf(r/S)/r with S = sqrt(s_i^2 + s_j^2), and its radial derivative functions. More...

#include <gaussiankernel.h>

Public Member Functions
	GaussianKernel (double r, double S)
Eigen::Matrix3d	DipoleTensor (const Eigen::Vector3d &r) const

Public Attributes
double	B0 = 0.0
double	B1 = 0.0
double	B2 = 0.0

Detailed Description

Interaction of two normalized Gaussian charge distributions exp(-r^2/s_i^2) and exp(-r^2/s_j^2): erf(r/S)/r with S = sqrt(s_i^2 + s_j^2), and its radial derivative functions.

B0 = erf(r/S)/r B1 = -(1/r) dB0/dr = (B0 - 2/(sqrt(pi) S) exp(-r^2/S^2)) / r^2 B2 = -(1/r) dB1/dr = (3 B1 - 4/(sqrt(pi) S^3) exp(-r^2/S^2)) / r^2

S = 0 gives the bare Coulomb functions 1/r, 1/r^3, 3/r^5. With r the vector from the source to the receiving site: potential of a charge q: q B0 field of a charge q: q B1 r potential of a dipole mu: B1 mu.r field of a dipole mu: (B2 r r^T - B1 1) mu (the Gaussian dipole is the derivative of a Gaussian charge). Used by the charge-response model (charge-response sites of width s, Thole sites as points).

Definition at line 51 of file gaussiankernel.h.

Constructor & Destructor Documentation

◆ GaussianKernel()

votca::xtp::GaussianKernel::GaussianKernel	(	double	r,
		double	S )

inline

Definition at line 56 of file gaussiankernel.h.

Member Function Documentation

◆ DipoleTensor()

Eigen::Matrix3d votca::xtp::GaussianKernel::DipoleTensor ( const Eigen::Vector3d & r ) const

inline

gradient of the potential (= -field) tensor of a dipole at the source: grad phi = T mu with T = B1 1 - B2 r r^T

Definition at line 92 of file gaussiankernel.h.

Member Data Documentation

◆ B0

double votca::xtp::GaussianKernel::B0 = 0.0

Definition at line 52 of file gaussiankernel.h.

◆ B1

double votca::xtp::GaussianKernel::B1 = 0.0

Definition at line 53 of file gaussiankernel.h.

◆ B2

double votca::xtp::GaussianKernel::B2 = 0.0

Definition at line 54 of file gaussiankernel.h.

The documentation for this struct was generated from the following file:

xtp/include/votca/xtp/gaussiankernel.h

Public Member Functions

Public Attributes