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Update qmctorch.rst
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NicoRenaud authored Nov 11, 2023
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Expand Up @@ -7,7 +7,7 @@ neural network used by the code is:
.. image:: ../pics/qmctorch2.png

Starting from the electronic and atomic coordinates, the first layer on the bottom computes the electron-electron and electron-atoms distances. These distances are used in
a Jastrow layer that computes the Jastrow facrtor. Users can freely define Jastro kernels to define the exact form the Jastrow factor.
a Jastrow layer that computes the Jastrow facrtor. Users can freely define Jastrow kernels to define the exact form the Jastrow factor.

In parallel the electronic coordinates are first transformed through a backflow transformation. Users can here as well specify the kernel of the backflow transformation.
The resulting new coordinates are used to evaluate the atomic orbitals of the systems. The basis set information of these orbitals are extracted from the SCF calculation performed with ``pyscf`` or ``ADF``.
Expand Down Expand Up @@ -203,4 +203,4 @@ A backflow transformation can be used together with the many body Jastrow
>>> 'ee': PadeJastrowKernelElecElec,
>>> 'en': PadeJastrowKernelElecNuc,
>>> 'een': BoysHandyJastrowKernel},
>>> backflow_kernel=BackFlowKernelInverse)
>>> backflow_kernel=BackFlowKernelInverse)

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