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move contents in modules/pbc/df to theory/pbc/df
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source/modules/pbc/df.rst

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@@ -438,17 +438,16 @@ post-HF methods for an electron correlation calculations in PBC::
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Examples
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========
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DF relevant examples can be found in the PySCF examples directory::
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examples/pbc/10-gamma_point_scf.py
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examples/pbc/11-gamma_point_all_electron_scf.py
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examples/pbc/12-gamma_point_post_hf.py
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examples/pbc/20-k_points_scf.py
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examples/pbc/21-k_points_all_electron_scf.py
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examples/pbc/30-ao_integrals.py
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examples/pbc/30-ao_value_on_grid.py
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examples/pbc/30-mo_integrals.py
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examples/pbc/31-low_dimensional_pbc.py
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:download:`examples/pbc/10-gamma_point_scf.py </../examples/pbc/10-gamma_point_scf.py>`
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:download:`examples/pbc/10-gamma_point_scf.py </../examples/pbc/10-gamma_point_scf.py>`
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:download:`examples/pbc/11-gamma_point_all_electron_scf.py </../examples/pbc/11-gamma_point_all_electron_scf.py>`
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:download:`examples/pbc/12-gamma_point_post_hf.py </../examples/pbc/12-gamma_point_post_hf.py>`
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:download:`examples/pbc/20-k_points_scf.py </../examples/pbc/20-k_points_scf.py>`
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:download:`examples/pbc/21-k_points_all_electron_scf.py </../examples/pbc/21-k_points_all_electron_scf.py>`
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:download:`examples/pbc/30-ao_integrals.py </../examples/pbc/30-ao_integrals.py>`
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:download:`examples/pbc/30-ao_value_on_grid.py </../examples/pbc/30-ao_value_on_grid.py>`
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:download:`examples/pbc/30-mo_integrals.py </../examples/pbc/30-mo_integrals.py>`
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:download:`examples/pbc/31-low_dimensional_pbc.py </../examples/pbc/31-low_dimensional_pbc.py>`
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Program reference

source/modules/pbc/gto.rst

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@@ -21,7 +21,7 @@ After assigning the crystal parameters, one calls :func:`build` to fully initial
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:class:`Cell` object. A shortcut function :func:`M` is available at the module level to
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simplify the input.
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.. literalinclude:: ../../../examples/pbc/00-input_cell.py
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.. literalinclude:: /../examples/pbc/00-input_cell.py
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Beyond the basic parameters :attr:`atom` and :attr:`basis`, one needs to set the unit cell
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lattice vectors :attr:`a` (a 3x3 array, where each row is a real-space primitive vector)
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calculation. The :class:`Cell` class supports to mix the QC all-electron basis
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and PBC basis in the same calculation.
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.. literalinclude:: ../../../examples/pbc/04-input_basis.py
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.. literalinclude:: /../examples/pbc/04-input_basis.py
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.. note::
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conventional pseudo potential and ECP and the mix of the two kinds of potentials
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in the same calculation.
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.. literalinclude:: ../../../examples/pbc/05-input_pp.py
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.. literalinclude:: /../examples/pbc/05-input_pp.py
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