1! 2! Copyright (C) 1996-2016 The SIESTA group 3! This file is distributed under the terms of the 4! GNU General Public License: see COPYING in the top directory 5! or http://www.gnu.org/copyleft/gpl.txt. 6! See Docs/Contributors.txt for a list of contributors. 7! 8 module atmparams 9 10 implicit none 11! 12! Hard-wired parameters to be eliminated in the future 13! 14 15C INTEGER NZETMX : Maximum number of PAOs or polarization orbitals 16C with the same angular momentum and 17C for the same species. 18 19 integer, parameter, public :: nzetmx = 200 20 21C INTEGER NKBMX : Maximum number of Kleinman-Bylander projectors 22C for each angular momentum 23 24 integer, parameter, public :: nkbmx = 3 25 26C INTEGER NSMX : Maximum number of semicore shells for each angular 27C momentum present in the atom ( for normal atom nsmx=0) 28 29 integer, parameter, public :: nsmx = 2 30 integer, parameter, public :: nsemx = 1 + nsmx 31 32C INTEGER NTBMAX : Maximum number of points in the tables defining 33C orbitals,projectors and local neutral-atom 34C pseudopotential. 35 36 integer, parameter, public :: ntbmax = 500 37 38C INTEGER LMAXD : Maximum angular momentum for both orbitals and 39C projectors. 40 41 integer, parameter, public :: lmaxd = 4 42 integer, parameter, public :: lmx2 = (lmaxd+1)*(lmaxd+1) 43 44C INTEGER NRMAX : Maximum number of points in the functions read 45C from file '.vps' or '.psf' (this number is 46C determined by the parameter nrmax in the 47C program atm, which generates the files with 48C the pseudopotential information). The number 49C of points in the grid can be redefined if the 50C pseudopotential is reparametrized. 51C nrmax = 20000 is a typical safe value in this case. 52C 53 54 integer, parameter, public :: nrmax = 20000 55 56 integer, parameter, public :: maxos=2*nzetmx*lmx2*nsemx 57 58 private 59 60 end module atmparams 61