qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei module
- class qmctorch.wavefunction.jastrows.elec_nuclei.jastrow_factor_electron_nuclei.JastrowFactorElectronNuclei(*args: Any, **kwargs: Any)[source]
Bases:
Module
Base class for two el-nuc jastrow of the form:
\[J = \prod_{a,i} \exp(A(r_{ai}))\]- Parameters:
- forward(pos, derivative=0, sum_grad=True)[source]
Compute the Jastrow factors.
- Parameters:
pos (torch.tensor) – Positions of the electrons Size : Nbatch, Nelec x Ndim
derivative (int, optional) – order of the derivative (0,1,2,). Defaults to 0.
sum_grad (bool, optional) – Return the sum_grad (i.e. the sum of the derivatives) or the individual terms. Defaults to True. False only for derivative=1
- Returns:
- value of the jastrow parameter for all confs
derivative = 0 (Nmo) x Nbatch x 1 derivative = 1 (Nmo) x Nbatch x Nelec (for sum_grad = True) derivative = 1 (Nmo) x Nbatch x Ndim x Nelec (for sum_grad = False) derivative = 2 (Nmo) x Nbatch x Nelec
- Return type:
torch.tensor
- jastrow_factor_derivative(r, dr, jast, sum_grad)[source]
Compute the value of the derivative of the Jastrow factor
- Parameters:
r (torch.tensor) – ee distance matrix Nbatch x Nelec x Nelec
jast (torch.tensor) – values of the jastrow elements Nbatch x Nelec x Natom
- Returns:
- gradient of the jastrow factors
Nbatch x Ndim x Nelec
- Return type:
torch.tensor
- jastrow_factor_second_derivative(r, dr, d2r, jast)[source]
Compute the value of the pure 2nd derivative of the Jastrow factor
- Parameters:
r (torch.tensor) – ee distance matrix Nbatch x Nelec x Nelec
jast (torch.tensor) – values of the ajstrow elements Nbatch x Nelec x Nelec
- Returns:
- diagonal hessian of the jastrow factors
Nbatch x Nelec x Ndim
- Return type:
torch.tensor