qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel module
- class qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel.PadeJastrowKernel(*args: Any, **kwargs: Any)[source]
Bases:
JastrowKernelElectronNucleiBase
Computes the Simple Pade-Jastrow factor
\[\begin{split}J = \prod_{i<j} \exp(B_{ij}) \quad \quad \\text{with} \quad \quad B_{ij} = \\frac{w_0 r_{i,j}}{1 + w r_{i,j}}\end{split}\]- Parameters:
- forward(r)[source]
- Get the jastrow kernel.
- \[B_{ij} =\]
rac{b r_{i,j}}{1+b’r_{i,j}}
- Args:
- r (torch.tensor): matrix of the e-e distances
Nbatch x Nelec x Nelec
- Returns:
- torch.tensor: matrix of the jastrow kernels
Nbatch x Nelec x Nelec
- 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