mirror of https://gitlab.com/QEF/q-e.git
28 lines
887 B
Fortran
28 lines
887 B
Fortran
!
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! Copyright (C) 2004-2007 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!--------------------------------------------------------------------------
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!
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MODULE atom
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!
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! ... The variables needed to describe the atoms and related quantities
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!
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USE radial_grids, ONLY : radial_grid_type
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!
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SAVE
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!
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! the information on atomic radial grids
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type(radial_grid_type), allocatable, target :: rgrid(:)
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!
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! last grid point with r < rcut = 10 a.u. (currently set in read_pseudo)
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! used to perform integration of atomic functions going to 0 at large r
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! (e.g. Vloc(r)-Ze^2/r), cutting off numerical noise
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! FIXME: should be included in "rgrid"
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INTEGER, ALLOCATABLE :: msh(:)
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!
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END MODULE atom
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