./63_bader/defad.F90

ABINIT/defad

ABINIT/defad [ Functions ]

NAME

 defad

FUNCTION

 Initialisation of aim input variables to their
 default values.

 Copyright (C) 2002-2017 ABINIT group (PCasek,FF,XG)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  (no input : initialisation by default values)

OUTPUT

 aim_dtset = the structured entity containing all input variables

PARENTS

aim

CHILDREN

SOURCE

 30 #if defined HAVE_CONFIG_H
 31 #include "config.h"
 32 #endif
 33 
 34 #include "abi_common.h"
 35 
 36 
 37 subroutine defad(aim_dtset)
 38 
 39  use defs_basis
 40  use defs_aimprom
 41  use defs_abitypes
 42  use m_profiling_abi
 43 
 44 !This section has been created automatically by the script Abilint (TD).
 45 !Do not modify the following lines by hand.
 46 #undef ABI_FUNC
 47 #define ABI_FUNC 'defad'
 48 !End of the abilint section
 49 
 50  implicit none
 51 
 52 !Arguments ------------------------------------
 53 !scalars
 54  type(aim_dataset_type),intent(out) :: aim_dtset
 55 
 56 !Local variables ------------------------------
 57 
 58 ! *********************************************************************
 59 
 60  aim_dtset%isurf=0
 61  aim_dtset%crit=0
 62  aim_dtset%irsur=0
 63  aim_dtset%foll=0
 64  aim_dtset%irho=0
 65  aim_dtset%ivol=0
 66  aim_dtset%denout=0
 67  aim_dtset%lapout=0
 68  aim_dtset%gpsurf=0
 69  aim_dtset%plden=0
 70  aim_dtset%dltyp=0
 71 
 72  aim_dtset%batom=1
 73  aim_dtset%nsa=3
 74  aim_dtset%nsb=3
 75  aim_dtset%nsc=3
 76  aim_dtset%npt=100
 77  aim_dtset%nth=32
 78  aim_dtset%nph=48
 79 
 80  aim_dtset%themax=pi
 81  aim_dtset%themin=zero
 82  aim_dtset%phimin=zero
 83  aim_dtset%phimax=two_pi
 84  aim_dtset%phi0=zero
 85  aim_dtset%th0=zero
 86  aim_dtset%folstp=5.d-2
 87  aim_dtset%dr0=5.d-2
 88  aim_dtset%atrad=one
 89  aim_dtset%rmin=one
 90 
 91  aim_dtset%foldep(:)=zero
 92  aim_dtset%vpts(:,:)=zero
 93  aim_dtset%ngrid(:)=30
 94  aim_dtset%scal(:)=one
 95  aim_dtset%maxatd=1.d1
 96  aim_dtset%maxcpd=5.d1
 97 
 98  aim_dtset%dpclim=1.d-2
 99  aim_dtset%lstep=1.d-10
100  aim_dtset%lstep2=1.d-5
101  aim_dtset%lgrad=1.d-12
102  aim_dtset%lgrad2=1.d-5
103  aim_dtset%coff1=0.98_dp
104  aim_dtset%coff2=0.95_dp
105 
106 end subroutine defad

TABLE OF CONTENTS

ABINIT/defad [ Functions ]