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(nup, ndown, atomic_pos, cuda, **kwargs)

Bases: sphinx.ext.autodoc.importer._MockObject

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)

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)

Get the elements of the derivative of the jastrow kernels.

compute_second_derivative(r, dr, d2r)

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