TABLE OF CONTENTS

ABINIT/defs_param_lotf [ Modules ]

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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