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

class qmctorch.wavefunction.jastrows.elec_nuclei.kernels.fully_connected_jastrow_kernel.FullyConnectedJastrowKernel(nup, ndown, atomic_pos, cuda, w=1.0)[source]

Bases: qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base.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