TABLE OF CONTENTS
ABINIT/defs_param_lotf [ Modules ]
NAME
defs_param_lotf
FUNCTION
COPYRIGHT
Copyright (C) 2005-2024 ABINIT group (MMancini) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
SOURCE
14 #if defined HAVE_CONFIG_H 15 #include "config.h" 16 #endif 17 18 #include "abi_common.h" 19 20 module defs_param_lotf 21 use defs_basis 22 implicit none 23 24 private 25 26 type lotf_control_type 27 integer :: natom !--number of atoms 28 29 30 !--Control variables 31 integer :: n0 32 integer :: classic, version, me, nproc 33 34 integer :: nitex !--number of LOTF iterations 35 36 !--Atomflags variables 37 integer :: nneigx !--max number of neighbours 38 39 end type lotf_control_type 40 41 !--Contains all control variables 42 type(lotf_control_type) :: lotfvar 43 44 45 public :: & 46 lotfvar, & 47 lotfparam_init 48 49 CONTAINS !===========================================================
defs_param_lotf/lotfparam_init [ Functions ]
[ Top ] [ defs_param_lotf ] [ Functions ]
NAME
lotfparam_init
FUNCTION
set some internal variable of lotf
INPUTS
natom=number of atoms version=set type of MD algo nstart=initial step nitex=number of LOTF steps nneigx=roughly decide the number of neighbours upd=.... me,nproc =disabled parallel LOTF classic=stick with the adaptable Glue model (rough version)
SOURCE
71 subroutine lotfparam_init(natom,version,nstart,nitex,neeigx,& 72 & classic,me,nproc) 73 74 implicit none 75 76 !Arguments ------------------------ 77 integer,intent(in) :: natom,version,nstart,neeigx 78 integer,intent(in) :: classic,me,nproc 79 integer,intent(in) :: nitex 80 81 !--switch number of atom, LOTF notation 82 lotfvar%natom = natom 83 84 !--set type of MD algo 85 lotfvar%version = version 86 87 !--probably useful in upd_lis0 88 lotfvar%n0 = nstart 89 90 !--number of LOTF steps : 91 lotfvar%nitex = nitex 92 93 !--roughly decide the number of neighbours : 94 lotfvar%nneigx = neeigx 95 96 !--disable LOTF parallel version : 97 lotfvar%me = me 98 lotfvar%nproc = nproc 99 100 !--stick with the adaptable Glue model (rough version): 101 lotfvar%classic = classic 102 103 end subroutine lotfparam_init 104 105 end module defs_param_lotf