qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base module¶

class qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base.BackFlowKernelBase(mol, cuda)[source]¶

Bases: sphinx.ext.autodoc.importer._MockObject

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

q_i = r_i + sum_{jneq i} f(r_{ij}) (r_i-r_j)

forward(ree, derivative=0)[source]¶

Computes the desired values of the kernel

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

Returns:	f(r) Nbatch x Nelec x Nelec
Return type:	torch.tensor