qmctorch.wavefunction.jastrows.elec_elec_nuclei package

Subpackages

• qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels package
  • Submodules
    • qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.fully_connected_jastrow_kernel module
      • FullyConnectedJastrowKernel
    • qmctorch.wavefunction.jastrows.elec_elec_nuclei.kernels.jastrow_kernel_electron_electron_nuclei_base module
      • JastrowKernelElectronElectronNucleiBase
  • Module contents
    • FullyConnectedJastrowKernel
      • FullyConnectedJastrowKernel.forward()
    • JastrowKernelElectronElectronNucleiBase
      • JastrowKernelElectronElectronNucleiBase.forward()
      • JastrowKernelElectronElectronNucleiBase.compute_derivative()
      • JastrowKernelElectronElectronNucleiBase.compute_second_derivative()
    • BoysHandyJastrowKernel
      • BoysHandyJastrowKernel.forward()

Submodules

• qmctorch.wavefunction.jastrows.elec_elec_nuclei.jastrow_factor_electron_electron_nuclei module
  • JastrowFactorElectronElectronNuclei
    • JastrowFactorElectronElectronNuclei.get_mask_tri_up()
    • JastrowFactorElectronElectronNuclei.extract_tri_up()
    • JastrowFactorElectronElectronNuclei.extract_elec_nuc_dist()
    • JastrowFactorElectronElectronNuclei.assemble_dist()
    • JastrowFactorElectronElectronNuclei.assemble_dist_deriv()
    • JastrowFactorElectronElectronNuclei.forward()
    • JastrowFactorElectronElectronNuclei.jastrow_factor_derivative()
    • JastrowFactorElectronElectronNuclei.jastrow_factor_second_derivative()
    • JastrowFactorElectronElectronNuclei.partial_derivative()
    • JastrowFactorElectronElectronNuclei.jastrow_factor_second_derivative_auto()

Module contents

qmctorch.wavefunction.jastrows.elec_elec_nuclei.JastrowFactor

alias of JastrowFactorElectronElectronNuclei

class qmctorch.wavefunction.jastrows.elec_elec_nuclei.BoysHandyJastrowKernel(*args: Any, **kwargs: Any)

Bases: JastrowKernelElectronElectronNucleiBase

Defines a Boys Handy jastrow factors.

J.W. Moskowitz et. al Correlated Monte Carlo Wave Functions for Some Cations and Anions of the First Row Atoms Journal of Chemical Physics, 97, 3382-85 (1992)

\[\text{K}(R_{iA}, R_{jA}, r_{ij) = \sum_\mu c_\mu \left(\frac{a_{1_\mu} R_{iA}}{1 + b_{1_\mu}R_{iA}}\right)^{u_\mu} \left(\frac{a_{2_\mu} R_{jA}}{1 + b_{2_\mu}R_{iA}}\right)^{v_\mu} \left(\frac{a_{3_\mu} r_{ij}}{1 + b_{3_\mu}r_{ij}}\right)^{w_\mu}\]

We restrict the parameters of the two electron-nucleus distance to be equal otherwise the jastrow factor is not permutation invariant

forward(x)

Compute the values of the kernel

Parameters:

x (torch.tensor) – e-e and e-n distances distance (Nbatch, Natom, Nelec_pairs, 3) the last dimension holds the values [R_{iA}, R_{jA}, r_{ij}] where i,j are electron index in the pair and A the atom index.

Returns:

values of the kernel (Nbatch, Natom, Nelec_pairs, 1)

Return type:

torch.tensor

class qmctorch.wavefunction.jastrows.elec_elec_nuclei.FullyConnectedJastrowKernel(*args: Any, **kwargs: Any)

Bases: JastrowKernelElectronElectronNucleiBase

Defines a fully connected jastrow factors.

forward(x)

Compute the values of the individual f_ij=f(r_ij)

Parameters:

x (torch.tensor) – e-e distance Nbatch, Nele_pairs

Returns:

values of the f_ij

Return type:

torch.tensor