TABLE OF CONTENTS

ABINIT/wvl_nl_gradient [ Functions ]

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NAME

 wvl_nl_gradient

FUNCTION

 Compute the non local part of the wavefunction gradient.

COPYRIGHT

 Copyright (C) 2005-2018 ABINIT group (DC)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

OUTPUT

SIDE EFFECTS

NOTES

PARENTS

      forstr,vtorho

CHILDREN

      nonlocal_forces,wrtout,xmpi_sum

SOURCE

 31 #if defined HAVE_CONFIG_H
 32 #include "config.h"
 33 #endif
 34 
 35 #include "abi_common.h"
 36 
 37 subroutine wvl_nl_gradient(grnl, mpi_enreg, natom, rprimd, wvl, xcart)
 38 
 39  use defs_basis
 40  use defs_abitypes
 41  use defs_wvltypes
 42  use m_profiling_abi
 43  use m_errors
 44  use m_xmpi
 45 
 46 #if defined HAVE_BIGDFT
 47  use BigDFT_API, only: nonlocal_forces
 48 #endif
 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 'wvl_nl_gradient'
 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  type(MPI_type),intent(in) :: mpi_enreg
 63  type(wvl_data),intent(inout) :: wvl
 64 !arrays
 65  real(dp),intent(in) :: xcart(3,natom),rprimd(3,3)
 66  real(dp),intent(inout) :: grnl(3,natom)
 67 
 68 !Local variables-------------------------------
 69 #if defined HAVE_BIGDFT
 70 !scalars
 71  integer :: ia,ierr,igeo,me,nproc,spaceComm
 72  character(len=500) :: message
 73 !arrays
 74  real(dp),allocatable :: gxyz(:,:)
 75  real(dp)::strtens(6,4)
 76 #endif
 77 
 78 ! *************************************************************************
 79 
 80 #if defined HAVE_BIGDFT
 81 
 82 !Compute forces
 83  write(message, '(a,a)' ) ' wvl_nl_gradient(): compute non-local part to gradient.'
 84  call wrtout(std_out,message,'COLL')
 85 
 86 !Nullify output arrays.
 87  grnl(:, :) = zero
 88  strtens(:,:)=zero
 89  
 90  ABI_ALLOCATE(gxyz,(3, natom))
 91  gxyz(:,:) = zero
 92 
 93 !Add the nonlocal part of the forces to grtn (BigDFT routine)
 94  spaceComm=mpi_enreg%comm_wvl
 95  me=xmpi_comm_rank(spaceComm)
 96  nproc=xmpi_comm_size(spaceComm)
 97  call nonlocal_forces(wvl%descr%Glr, &
 98 & wvl%descr%h(1), wvl%descr%h(2), wvl%descr%h(3), wvl%descr%atoms, &
 99 & xcart, wvl%wfs%ks%orbs, wvl%projectors%nlpsp, wvl%wfs%ks%Lzd%Glr%wfd, &
100 & wvl%wfs%ks%psi, gxyz, .true.,strtens(1,2), &
101 & proj_G=wvl%projectors%G,paw=wvl%descr%paw)
102 
103  if (nproc > 1) then
104    call xmpi_sum(gxyz, spaceComm, ierr)
105  end if
106 
107 !Forces should be in reduced coordinates.
108  do ia = 1, natom, 1
109    do igeo = 1, 3, 1
110      grnl(igeo, ia) = - rprimd(1, igeo) * gxyz(1, ia) - &
111 &     rprimd(2, igeo) * gxyz(2, ia) - &
112 &     rprimd(3, igeo) * gxyz(3, ia)
113    end do
114  end do
115  ABI_DEALLOCATE(gxyz)
116 
117 #else
118  BIGDFT_NOTENABLED_ERROR()
119  if (.false.) write(std_out,*) natom,mpi_enreg%nproc,wvl%wfs%ks,xcart(1,1),rprimd(1,1),grnl(1,1)
120 #endif
121 
122 end subroutine wvl_nl_gradient