From 6ebdd88954571578d61913f20aaee5ba079884b9 Mon Sep 17 00:00:00 2001 From: Nico Date: Tue, 5 Dec 2023 14:27:18 +0100 Subject: [PATCH] fix some docstrings --- .../elec_elec_nuclei/kernels/boys_handy_jastrow_kernel.py | 2 +- qmctorch/wavefunction/slater_jastrow.py | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/qmctorch/wavefunction/jastrows/elec_elec_nuclei/kernels/boys_handy_jastrow_kernel.py b/qmctorch/wavefunction/jastrows/elec_elec_nuclei/kernels/boys_handy_jastrow_kernel.py index eae30937..0ec75e3f 100644 --- a/qmctorch/wavefunction/jastrows/elec_elec_nuclei/kernels/boys_handy_jastrow_kernel.py +++ b/qmctorch/wavefunction/jastrows/elec_elec_nuclei/kernels/boys_handy_jastrow_kernel.py @@ -9,7 +9,7 @@ class BoysHandyJastrowKernel(JastrowKernelElectronElectronNucleiBase): def __init__( self, nup, ndown, atomic_pos, cuda, nterm=5 ): # pylint: disable=too-many-arguments - """Defines a Boys Handy jastrow factors. + r"""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 diff --git a/qmctorch/wavefunction/slater_jastrow.py b/qmctorch/wavefunction/slater_jastrow.py index 94e6a30a..6f919e2f 100644 --- a/qmctorch/wavefunction/slater_jastrow.py +++ b/qmctorch/wavefunction/slater_jastrow.py @@ -341,7 +341,7 @@ def gradients_jacobi(self, x, sum_grad=False, pdf=False): are computed following .. math:: - \\nabla \\Psi(R) = \\left( \\nabla J(R) \\right) \\Sigma + J(R) \\left(\\nabla \Sigma \\right) + \\nabla \\Psi(R) = \\left( \\nabla J(R) \\right) \\Sigma + J(R) \\left(\\nabla \\Sigma \\right) with @@ -453,11 +453,11 @@ def get_kinetic_operator(self, x, ao, dao, d2ao, mo): return -0.5 * bkin def kinetic_energy_jacobi_backflow(self, x, **kwargs): - r"""Compute the value of the kinetic enery using the Jacobi Formula. + """Compute the value of the kinetic enery using the Jacobi Formula. .. math:: - \\frac{\Delta (J(R) \Psi(R))}{ J(R) \Psi(R)} = \\frac{\\Delta J(R)}{J(R} + \\frac{\\Delta (J(R) \\Psi(R))}{ J(R) \\Psi(R)} = \\frac{\\Delta J(R)}{J(R} + 2 \\frac{\\nabla J(R)}{J(R)} \\frac{\\nabla \\Psi(R)}{\\Psi(R)} + \\frac{\\Delta \\Psi(R)}{\\Psi(R)}