quantum-espresso/Modules/parameters.f90

48 lines
2.1 KiB
Fortran

!
! Copyright (C) 2001-2005 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------------
MODULE parameters
!---------------------------------------------------------------------------
!
IMPLICIT NONE
SAVE
!
INTEGER, PARAMETER :: &
ntypx = 10, &! max number of different types of atom
npsx = ntypx, &! max number of different PPs (obsolete)
npk = 40000, &! max number of k-points
lmaxx = 3, &! max non local angular momentum (l=0 to lmaxx)
nchix = 6, &! max number of atomic wavefunctions per atom
ndmx = 2000 ! max number of points in the atomic radial mesh
!
INTEGER, PARAMETER :: &
nbrx = 14, &! max number of beta functions
lqmax= 2*lmaxx+1, &! max number of angular momenta of Q
nqfx = 8 ! max number of coefficients in Q smoothing
!
INTEGER, PARAMETER :: nacx = 10 ! max number of averaged
! quantities saved to the restart
INTEGER, PARAMETER :: nsx = ntypx ! max number of species
INTEGER, PARAMETER :: natx = 5000 ! max number of atoms
INTEGER, PARAMETER :: npkx = npk ! max number of K points
INTEGER, PARAMETER :: ncnsx = 101 ! max number of constraints
INTEGER, PARAMETER :: nspinx = 2 ! max number of spinors
!
INTEGER, PARAMETER :: nhclm = 4 ! max number NH chain length, nhclm can be
! easily increased since the restart file
! should be able to handle it, perhaps
! better to align nhclm by 4
!
INTEGER, PARAMETER :: max_nconstr = 100
!
INTEGER, PARAMETER :: maxcpu = 2**17 ! Maximum number of CPU
INTEGER, PARAMETER :: maxgrp = 128 ! Maximum number of task-groups
!
END MODULE parameters