qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow module
- class qmctorch.wavefunction.orbitals.atomic_orbitals_orbital_dependent_backflow.AtomicOrbitalsOrbitalDependentBackFlow(*args: Any, **kwargs: Any)[source]
Bases:
AtomicOrbitals
Computes the value of atomic orbitals
- Parameters:
- forward(pos, derivative=[0], sum_grad=True, sum_hess=True, one_elec=False)[source]
Computes the values of the atomic orbitals.
\[\begin{split}\phi_i(r_j) = \sum_n c_n \\text{Rad}^{i}_n(r_j) \\text{Y}^{i}_n(r_j)\end{split}\]where Rad is the radial part and Y the spherical harmonics part. It is also possible to compute the first and second derivatives
\[\begin{split}\\nabla \phi_i(r_j) = \\frac{d}{dx_j} \phi_i(r_j) + \\frac{d}{dy_j} \phi_i(r_j) + \\frac{d}{dz_j} \phi_i(r_j) \n \\text{grad} \phi_i(r_j) = (\\frac{d}{dx_j} \phi_i(r_j), \\frac{d}{dy_j} \phi_i(r_j), \\frac{d}{dz_j} \phi_i(r_j)) \n \Delta \phi_i(r_j) = \\frac{d^2}{dx^2_j} \phi_i(r_j) + \\frac{d^2}{dy^2_j} \phi_i(r_j) + \\frac{d^2}{dz^2_j} \phi_i(r_j)\end{split}\]- 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
one_elec (bool, optional) – if only one electron is in input
- Returns:
- Value of the AO (or their derivatives) n
size : Nbatch, Nelec, Norb (sum_grad = True) n size : Nbatch, Nelec, Norb, Ndim (sum_grad = False)
- Return type:
torch.tensor
- Examples::
>>> mol = Molecule('h2.xyz') >>> ao = AtomicOrbitals(mol) >>> pos = torch.rand(100,6) >>> aovals = ao(pos) >>> daovals = ao(pos,derivative=1)