mirror of https://gitlab.com/QEF/q-e.git
51 lines
2.3 KiB
Fortran
51 lines
2.3 KiB
Fortran
!
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! Copyright (C) 2001-2005 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 parameters
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!---------------------------------------------------------------------------
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!
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IMPLICIT NONE
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SAVE
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!
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INTEGER, PARAMETER :: &
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ntypx = 10, &! max number of different types of atom
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npsx = ntypx, &! max number of different PPs (obsolete)
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npk = 40000, &! max number of k-points
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lmaxx = 3, &! max non local angular momentum
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nchix = 6, &! max number of atomic wavefunctions per atom
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ndmx = 2000 ! max number of points in the atomic radial mesh
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!
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INTEGER, PARAMETER :: &
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nbrx = 14, &! max number of beta functions
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lqmax= 2*lmaxx+1, &! max number of angular momenta of Q
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nqfx = 8 ! max number of coefficients in Q smoothing
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!
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INTEGER, PARAMETER :: cp_lmax = lmaxx + 1 ! max number of channels
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! (s,p,d,f)
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INTEGER, PARAMETER :: nacx = 10 ! max number of averaged
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! quantities saved to the restart
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INTEGER, PARAMETER :: nsx = ntypx ! max number of species
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INTEGER, PARAMETER :: natx = 5000 ! max number of atoms
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INTEGER, PARAMETER :: nbndxx = 10000 ! max number of electronic states
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INTEGER, PARAMETER :: npkx = npk ! max number of K points
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INTEGER, PARAMETER :: ncnsx = 101 ! max number of constraints
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INTEGER, PARAMETER :: nspinx = 2 ! max number of spinors
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!
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INTEGER, PARAMETER :: nhclm = 4 ! max number NH chain length, nhclm can be
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! easily increased since the restart file
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! should be able to handle it, perhaps
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! better to align nhclm by 4
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!
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INTEGER, PARAMETER :: max_num_of_images = 50 ! max number of images in "path"
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! calculations ( NEB or SMD )
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!
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INTEGER, PARAMETER :: max_nconstr = 100
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!
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END MODULE parameters
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