TABLE OF CONTENTS


ABINIT/defs_param_lotf [ Modules ]

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NAME

 defs_param_lotf

FUNCTION

COPYRIGHT

 Copyright (C) 2005-2018 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

15 #if defined HAVE_CONFIG_H
16 #include "config.h"
17 #endif
18 
19 #include "abi_common.h"
20 
21 module defs_param_lotf
22  use defs_basis
23  implicit none
24 
25  private
26 
27  type lotf_control_type
28    integer :: natom !--number of atoms
29 
30 
31    !--Control variables
32    integer :: n0
33    integer :: classic, version, me, nproc
34 
35    integer :: nitex  !--number of LOTF iterations
36 
37    !--Atomflags variables
38    integer :: nneigx !--max number of neighbours
39 
40  end type lotf_control_type
41 
42  !--Contains all control variables
43  type(lotf_control_type) :: lotfvar
44 
45 
46  public ::             &
47    lotfvar,            &
48    lotfparam_init
49 
50 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)

PARENTS

      gstate

CHILDREN

SOURCE

 77  subroutine lotfparam_init(natom,version,nstart,nitex,neeigx,&
 78    &                    classic,me,nproc)
 79 
 80 
 81 !This section has been created automatically by the script Abilint (TD).
 82 !Do not modify the following lines by hand.
 83 #undef ABI_FUNC
 84 #define ABI_FUNC 'lotfparam_init'
 85 !End of the abilint section
 86 
 87   implicit none
 88 
 89   !Arguments ------------------------
 90   integer,intent(in) :: natom,version,nstart,neeigx
 91   integer,intent(in) :: classic,me,nproc
 92   integer,intent(in) :: nitex
 93 
 94   !--switch number of atom, LOTF notation
 95   lotfvar%natom = natom
 96 
 97   !--set type of MD algo
 98   lotfvar%version = version
 99 
100   !--probably useful in upd_lis0
101   lotfvar%n0 = nstart
102 
103   !--number of LOTF steps :
104   lotfvar%nitex = nitex
105 
106   !--roughly decide the number of neighbours :
107   lotfvar%nneigx = neeigx
108 
109   !--disable LOTF parallel version :
110   lotfvar%me  = me
111   lotfvar%nproc = nproc
112 
113   !--stick with the adaptable Glue model (rough version):
114   lotfvar%classic = classic
115 
116  end subroutine lotfparam_init
117 
118 end module defs_param_lotf