qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel module

class qmctorch.wavefunction.orbitals.backflow.orbital_dependent_backflow_kernel.OrbitalDependentBackFlowKernel(*args: Any, **kwargs: Any)

Bases: Module

Compute orbital dependent back flow kernel, i.e. the functions f(rij) where rij is the distance between electron i and j This kernel is used in the backflow transformation .. math:

q^{alpha}_i = r_i + sum_{jneq i} f^{alpha}(r_{ij}) (r_i-r_j)

where :math: f^{alpha}(r_{ij}) is the kernel for obital :math: alpha

forward(ree, derivative=0)

Computes the desired values of the kernels

Args:

ree (torch.tensor): e-e distance Nbatch x Nelec x Nelec derivative (int): derivative requried 0, 1, 2

Returns:

f(r) Nbatch x Nao x Nelec x Nelec

Return type:

torch.tensor