qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel module

class qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel(*args: Any, **kwargs: Any)[source]

Bases: JastrowKernelElectronNucleiBase

Computes the Simple Pade-Jastrow factor

\[\begin{split}J = \prod_{i<j} \exp(B_{ij}) \quad \quad \\text{with} \quad \quad B_{ij} = \\frac{w_0 r_{i,j}}{1 + w r_{i,j}}\end{split}\]

Parameters:

nup (int) – number of spin up electons
ndow (int) – number of spin down electons
atoms (torch.tensor) – atomic positions of the atoms
w (float, optional) – Value of the variational parameter. Defaults to 1..
cuda (bool, optional) – Turns GPU ON/OFF. Defaults to False.

forward(x)[source]

Get the jastrow kernel.

Parameters:

x (torch.tensor) – matrix of the e-e distances Nbatch x Nelec x Nnuc

Returns:

matrix of the jastrow kernels: Nbatch x Nelec x Nnuc

Return type:

torch.tensor