95 lines
1.3 KiB
ReStructuredText
95 lines
1.3 KiB
ReStructuredText
.. _module_pseudo:
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.. program:: pseudo
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.. default-role:: option
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======
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pseudo
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======
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This module defines the |EZFIO| parameters of the effective core potentials.
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EZFIO parameters
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----------------
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.. option:: nucl_charge_remove
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Nuclear charges removed per atom
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.. option:: pseudo_klocmax
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Maximum value of k for the local component
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.. option:: pseudo_n_k
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Number of gaussians in the local component
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.. option:: pseudo_v_k
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Coefficients in the local component
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.. option:: pseudo_dz_k
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Exponents in the local component
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.. option:: pseudo_lmax
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Maximum angular momentum
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.. option:: pseudo_kmax
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Maximum number of functions in the non-local component
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.. option:: pseudo_n_kl
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Number of functions in the non-local component
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.. option:: pseudo_v_kl
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Coefficients in the non-local component
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.. option:: pseudo_dz_kl
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Exponents in the non-local component
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.. option:: do_pseudo
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If `True`, pseudo-potentials are used.
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Default: False
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.. option:: pseudo_grid_size
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Nb of points of the grid for the QMC interfaces
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Default: 1000
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.. option:: pseudo_grid_rmax
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R_max of the QMC grid
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Default: 10.0
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.. option:: ao_pseudo_grid
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Grid for the QMC interface
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.. option:: mo_pseudo_grid
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Grid for the QMC interface
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