./45_geomoptim/fred2fdeloc.F90

ABINIT/fred2fdeloc

ABINIT/fred2fdeloc [ Functions ]

NAME

 fred2fdeloc

FUNCTION

  calculate delocalized forces from reduced coordinate ones

 Copyright (C) 2003-2018 ABINIT group (MVer)
 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

 btinv(3*(natom-1),3*natom)= inverse transpose of B matrix (see delocint)
 natom = number of atoms
 gprimd(3,3)=dimensional translations in reciprocal space (bohr-1)

OUTPUT

 deloc_force(3*(natom-1))=delocalized forces from reduced coordinate ones
 fred(3,natom)=delocalized forces in reduced coordinates

SIDE EFFECTS

NOTES

PARENTS

      pred_delocint,xfh_recover_deloc

CHILDREN

      dgemm,dgemv,wrtout

SOURCE

37 #if defined HAVE_CONFIG_H
38 #include "config.h"
39 #endif
40 
41 #include "abi_common.h"
42 
43 
44 subroutine fred2fdeloc(btinv,deloc_force,fred,natom,gprimd)
45 
46  use defs_basis
47  use m_profiling_abi
48  use m_linalg_interfaces
49 
50 !This section has been created automatically by the script Abilint (TD).
51 !Do not modify the following lines by hand.
52 #undef ABI_FUNC
53 #define ABI_FUNC 'fred2fdeloc'
54  use interfaces_14_hidewrite
55 !End of the abilint section
56 
57  implicit none
58 
59 !Arguments ------------------------------------
60 !scalars
61  integer, intent(in) :: natom
62 !arrays
63  real(dp),intent(in) :: btinv(3*(natom-1),3*natom),gprimd(3,3),fred(3,natom)
64  real(dp),intent(out) :: deloc_force(3*(natom-1))
65 
66 !Local variables-------------------------------
67  integer :: ii
68 !arrays
69  real(dp) :: fcart(3,natom)
70  character(len=500) :: message
71 
72 ! ******************************************************************
73 
74 !make cartesian forces
75 
76  call dgemm('N','N',3,natom,3,one,&
77 & gprimd,3,fred,3,zero,fcart,3)
78 
79 !turn cartesian to delocalized forces
80  call dgemv('N',3*(natom-1),3*natom,one,&
81 & btinv,3*(natom-1),fcart,1,zero,deloc_force,1)
82 
83  write (message,'(a)') 'fred2fdeloc : deloc_force = '
84  call wrtout(std_out,message,'COLL')
85 
86  do ii = 1, 3*(natom-1)
87    write (message,'(I6,E16.6)') ii, deloc_force(ii)
88    call wrtout(std_out,message,'COLL')
89  end do
90 
91 end subroutine fred2fdeloc

TABLE OF CONTENTS

ABINIT/fred2fdeloc [ Functions ]