Gaussians

MRCPP provides some simple features for analytic Gaussian functions. These are meant to be used as a starting point for MW computations, they are not meant for heavy analytical computation, like GTO basis sets. The Gaussian features are available by including:

#include "MRCPP/Gaussians"

Available functions

evalf
Evaluate function in a point.
calcOverlap
Compute overlap with another Gaussian.
differentiate
Compute analytical derivative.
getSquareNorm
Returns the squared L2 norm.
normalize
Rescale the function by its norm.
mult
Multiply two Gaussian functions.
calcCoulombEnergy
Compute analytical electrostatic energy between two Gaussian charge distributions.

GaussFunc

A GaussFunc is a simple D-dimensional Gaussian function with a Cartesian monomial in front, e.g. in 3D:

\[f(r) = \alpha (x-x_0)^a (y-y_0)^b (z-z_0)^c e^{-\beta \|r-r_0\|^2}\]
double alpha, beta;
std::array<int, 3> pow = {a, b, c};
std::array<double, 3> pos = {x_0, y_0, z_0};
mrcpp::GaussFunc<3> gauss(beta, alpha, pos, pow);

double E = gauss.calcCoulombEnergy(gauss);              // Analytical energy

This Gaussian function can be used to build an empty grid based on the position and exponent. The grid will then be refined close to the center of the Gaussian, with deeper refinement for higher exponents (steeper function):

mrcpp::FunctionTree<3> g_tree(MRA);
mrcpp::build_grid(g_tree, gauss);                       // Build empty grid
mrcpp::project(prec, g_tree, gauss);                    // Project Gaussian

GaussPoly

GaussPoly is a generalization of the GaussFunc, where there is an arbitrary polynomial in front of the exponential

\[f(r) = \alpha P(r-r_0) e^{-\beta \|r-r_0\|^2}\]

for instance making the GaussPoly:

\[f(r) = \alpha (a_x + b_x x + c_x x^2) (a_y + b_y y + c_y y^2) (a_z + b_z z + c_z z^2)e^{-\beta \|r-r_0\|^2}\]
auto gauss_poly = GaussPoly<D>(beta, alpha, pos, pow);

// Create polynomial in x, y and z direction
auto pol_x = Polynomial(2); // 2 is the order of the polynomial
pol_x.getCoefs() << a_x, b_x, c_x;
auto pol_y = Polynomial(2);
pol_y.getCoefs() << a_y, b_y, c_y;
auto pol_z = Polynomial(2);
pol_z.getCoefs() << a_z, b_z, c_z;

// Add polynomials to gauss_poly
guass_poly.setPoly(0, pol_x);
guass_poly.setPoly(1, pol_y);
guass_poly.setPoly(2, pol_z);

GaussExp

A GaussExp is a collection of Gaussians in the form

\[G(r) = \sum_i c_i g_i(r)\]

where \(g_i\) can be either GaussFunc or GaussPoly

\[g_i(r) = \alpha_i P_i(r-r_i)e^{-\beta_i\|r-r_i\|^2}\]

Individual Gaussian functions can be appended to the GaussExp and treated as a single function:

mrcpp::GaussExp<3> g_exp;                               // Empty Gaussian expansion
for (int i = 0; i < N; i++) {
    double alpha_i, beta_i;                             // Individual parameters
    std::array<int, 3> pow_i;                           // Individual parameters
    std::array<double, 3> pos_i;                        // Individual parameters
    mrcpp::GaussFunc<3> gauss_i(beta_i, alpha_i, pos_i, pow_i);
    g_exp.append(gauss_i);                              // Append Gaussian to expansion
}
mrcpp::project(prec, tree, g_exp);                      // Project full expansion