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Merge pull request #34 from hentt30/develop
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Develop
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hentt30 committed Nov 3, 2021
2 parents 250ac09 + edb455e commit 6ccd4e7
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5 changes: 5 additions & 0 deletions docs/source/index.rst
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You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
.. meta::
:google-site-verification: fYupg_xrlhpjHO1qQFT6C28tJk2TNlEuKq4H3_cGT2I

Welcome to minushalf's documentation!
=====================================



.. toctree::
:maxdepth: 2
:caption: Contents:
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6 changes: 3 additions & 3 deletions docs/source/introduction.rst
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Expand Up @@ -61,11 +61,11 @@ In this section, calculations were developed using some approximations in order
intuitively how the potential correction in crystals is made. To access the rigorous demonstration, consult the references [1]_ [2]_ .

Following the Slater half occupation procedure for atoms, a change in charge density is required
to obtain the potential for semi-occupation and perform the consistent calculations using the Khon-Shan equation.
to obtain the potential for semi-occupation and perform the consistent calculations using the Kohn-Sham equation.


Altough in extended systems like crystals a change in charge density in a unit cell would result in an infinitely charged system, which would lead to a
divergence in the Khon-Shan calculations. Furthermore, it would also be irrelevant to be able to modify only a finite amount of electrons in the crystal since
divergence in the Kohn-Sham calculations. Furthermore, it would also be irrelevant to be able to modify only a finite amount of electrons in the crystal since
the charge would become irrelevant to the infinite amount of electrons present in the system. To bypass this problem, it is necessary to find a new way
to derive the semi-occupied potential.

Expand Down Expand Up @@ -164,7 +164,7 @@ CUT is the cut radius and A is a scale factor named amplitude.

Finnaly, since the atoms repeats in each unit cell, the potential :math:`V_{1/2e}` is periodic, joining this
information with the fact that :math:`V_{crystal}` is periodic, one can conclude that :math:`V_{crystal}^{-1/2}`
is periodic, which implies that the boundary conditions remain periodic and the Khon-Shan calculations can be applied to the system.
is periodic, which implies that the boundary conditions remain periodic and the Kohn-Sham calculations can be applied to the system.


The CUT parameter
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7 changes: 3 additions & 4 deletions docs/source/minushalf.corrections.rst
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Expand Up @@ -4,15 +4,14 @@ minushalf.corrections package
Submodules
----------

minushalf.corrections.vasp\_correction module
---------------------------------------------
minushalf.corrections.correction module
---------------------------------------

.. automodule:: minushalf.corrections.vasp_correction
.. automodule:: minushalf.corrections.correction
:members:
:undoc-members:
:show-inheritance:


Module contents
---------------

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