mirror of https://gitlab.com/QEF/q-e.git
30 lines
969 B
Fortran
30 lines
969 B
Fortran
!
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! Copyright (C) 2001-2020 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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MODULE parameters
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!
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!! Upper limits on k-points, atoms and supercell size.
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!
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IMPLICIT NONE
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SAVE
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INTEGER, PARAMETER :: npk = 40000
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!! max number of k-points
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INTEGER, PARAMETER :: ntypx = 10
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!! max number of different types of atom
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INTEGER, PARAMETER :: nsx = ntypx
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!! max number of atomic species (CP)
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INTEGER, PARAMETER :: natx = 50
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!! max number of atoms for DFT+U+V calculations
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INTEGER, PARAMETER :: sc_size = 1
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!! Defines the supercell in DFT+U+V as composed by the unit cells located
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!! by (n1,n2,n3) in primitive vectors base with \(-\text{sc_size} \leq ni
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!! \leq \text{sc_size}\) and \((2\text{sc_size}+1)^3\) is the number of cells.
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END MODULE parameters
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