qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms module

class qmctorch.wavefunction.jastrows.jastrow_factor_combined_terms.JastrowFactorCombinedTerms(nup, ndown, atomic_pos, jastrow_kernel={'ee': <class 'qmctorch.wavefunction.jastrows.elec_elec.kernels.pade_jastrow_kernel.PadeJastrowKernel'>, 'een': None, 'en': <class 'qmctorch.wavefunction.jastrows.elec_nuclei.kernels.pade_jastrow_kernel.PadeJastrowKernel'>}, jastrow_kernel_kwargs={'ee': {}, 'een': {}, 'en': {}}, cuda=False)

Bases: sphinx.ext.autodoc.importer._MockObject

[summary]

Parameters:

• nup (int) – number of spin up electron
• ndown (int) – number opf spin down electron
• atomic_pos (torch tensor) – atomic positions
• jastrow_kernel ([dict]) – kernels of the jastrow factor
• jastrow_kernel_kwargs (dict) – keyword argument of the kernels
• cuda (bool, optional) – [description]. Defaults to False.

forward(pos, derivative=0, sum_grad=True)

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)

  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)

Return type:

torch.tensor

static get_combined_values(jast_vals)

Compute the product of all terms in jast_vals.

static get_derivative_combined_values(jast_vals, djast_vals)

Compute the derivative of the product. .. math:

J = A * B * C frac{d J}{dx} = frac{d A}{dx} B C + A frac{d B}{dx} C + A B frac{d C}{dx}

static get_second_derivative_combined_values(jast_vals, djast_vals, d2jast_vals)

Compute the derivative of the product. .. math:

J = A * B * C frac{d^2 J}{dx^2} = frac{d^2 A}{dx^2} B C + A frac{d^2 B}{dx^2} C + A B frac{d^2 C}{dx^2}

• 2( frac{d A}{dx} frac{dB}{dx} C + frac{d A}{dx} B frac{dC}{dx} + A frac{d B}{dx} frac{dC}{dx} )