qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base module
- class qmctorch.wavefunction.jastrows.elec_nuclei.kernels.jastrow_kernel_electron_nuclei_base.JastrowKernelElectronNucleiBase(*args: Any, **kwargs: Any)[source]
Bases:
Module
Base class for the elec-nuc jastrow factor
\[\]- Parameters:
- forward(r)[source]
Get the elements of the jastrow matrix : .. math:
out_{i,j} = \exp{ \frac{b r_{i,j}}{1+b'r_{i,j}} }
- Parameters:
r (torch.tensor) – matrix of the e-e distances Nbatch x Nelec x Nelec
- Returns:
- matrix fof the jastrow elements
Nbatch x Nelec x Nelec
- Return type:
torch.tensor
- compute_derivative(r, dr)[source]
- Get the elements of the derivative of the jastrow kernels
wrt to the first electrons
\[ \begin{align}\begin{aligned}d B_{ij} / d k_i = d B_{ij} / d k_j = - d B_{ji} / d k_i\\out_{k,i,j} = A1 + A2 A1_{kij} = w0\end{aligned}\end{align} \]- rac{dr_{ij}}{dk_i} / (1 + w r_{ij})
A2_{kij} = - w0 w’ r_{ij}
rac{dr_{ij}}{dk_i} / (1 + w r_{ij})^2
- Args:
- r (torch.tensor): matrix of the e-e distances
Nbatch x Nelec x Nelec
- dr (torch.tensor): matrix of the derivative of the e-e distances
Nbatch x Ndim x Nelec x Nelec
- Returns:
- torch.tensor: matrix fof the derivative of the jastrow elements
Nbatch x Ndim x Nelec x Nelec
- compute_second_derivative(r, dr, d2r)[source]
Get the elements of the pure 2nd derivative of the jastrow kernels wrt to the first electron
\[d^2 B_{ij} / d k_i^2 = d^2 B_{ij} / d k_j^2 = d^2 B_{ji} / d k_i^2\]- Parameters:
r (torch.tensor) – matrix of the e-e distances Nbatch x Nelec x Nelec
dr (torch.tensor) – matrix of the derivative of the e-e distances Nbatch x Ndim x Nelec x Nelec
d2r (torch.tensor) –
- matrix of the 2nd derivative of
the e-e distances
Nbatch x Ndim x Nelec x Nelec
- Returns:
- matrix fof the pure 2nd derivative of
the jastrow elements Nbatch x Ndim x Nelec x Nelec
- Return type:
torch.tensor