qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base module

class qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base.JastrowKernelElectronElectronNucleiBase(*args: Any, **kwargs: Any)[source]

Bases: Module

Base Class for the elec-elec-nuc jastrow kernel

Parameters:

  • nup (int) – number of spin up electons

  • ndow (int) – number of spin down electons

  • atoms (torch.tensor) – atomic positions of the atoms

  • cuda (bool, optional) – Turns GPU ON/OFF. Defaults to False.

forward(x)[source]

Compute the values of the kernel

Parameters:

x (torch.tensor) – e-e and e-n distances distance (Nbatch, Natom, Nelec_pairs, 3) the last dimension holds the values [R_{iA}, R_{jA}, r_{ij}] in that order.

Returns:

values of the kernel (Nbatch, Natom, Nelec_pairs, 1)

Return type:

torch.tensor

compute_derivative(r, dr)[source]

Get the elements of the derivative of the jastrow kernels.

compute_second_derivative(r, dr, d2r)[source]

Get the elements of the pure 2nd derivative of the jastrow kernels.