TABLE OF CONTENTS

ABINIT/ionion_surface [ Functions ]

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NAME

 ionion_surface

FUNCTION

 Compute the ion/ion interaction energies and forces in real space
 case. Use ewald() instead if computations are done in reciprocal
 space since it also includes the correction for the shift done in
 potentials calculations and includes replica interactions.

COPYRIGHT

 Copyright (C) 1998-2018 ABINIT group (DCA, XG, GMR)
 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

  dtset <type(dataset_type)>=all input variables in this dataset
  rmet(3,3)=metric tensor in real space (bohr^2)
  xred(3,natom)=relative coords of atoms in unit cell (dimensionless)
  zion(ntypat)=charge on each type of atom (real number)

OUTPUT

  eew=final ion/ion energy in hartrees
  grewtn(3,natom)=grads of ion/ion wrt xred(3,natom), hartrees.

PARENTS

      setvtr

CHILDREN

      ionicenergyandforces,xred2xcart

SOURCE

 38 #if defined HAVE_CONFIG_H
 39 #include "config.h"
 40 #endif
 41 
 42 #include "abi_common.h"
 43 
 44 subroutine ionion_surface(dtset, eew, grewtn, me, nproc, rprimd, wvl, wvl_den, xred)
 45 
 46  use defs_basis
 47  use defs_abitypes
 48  use defs_wvltypes
 49  use m_profiling_abi
 50 #if defined HAVE_BIGDFT
 51  use BigDFT_API, only: IonicEnergyandForces
 52 #endif
 53 
 54  use m_geometry,    only : xred2xcart
 55 
 56 !This section has been created automatically by the script Abilint (TD).
 57 !Do not modify the following lines by hand.
 58 #undef ABI_FUNC
 59 #define ABI_FUNC 'ionion_surface'
 60 !End of the abilint section
 61 
 62  implicit none
 63 
 64 !Arguments ------------------------------------
 65 !scalars
 66  integer, intent(in) :: me, nproc
 67  real(dp),intent(out) :: eew
 68  type(dataset_type),intent(in) :: dtset
 69  type(wvl_internal_type), intent(in) :: wvl
 70  type(wvl_denspot_type), intent(inout) :: wvl_den
 71 !arrays
 72  real(dp),intent(in) :: rprimd(3,3)
 73  real(dp),intent(in) :: xred(3,dtset%natom)
 74  real(dp),intent(out) :: grewtn(3,dtset%natom)
 75 
 76 !Local variables-------------------------------
 77 !scalars
 78  integer :: dispersion, iatom, igeo
 79  real(dp) :: psoffset
 80 !arrays
 81  real(dp),allocatable :: xcart(:,:)
 82  real(dp),pointer :: grew_cart(:,:),fdisp(:,:)
 83 #if defined HAVE_BIGDFT
 84  real(dp) :: edisp
 85  real(dp) :: ewaldstr(6)
 86 #endif
 87 
 88 ! *************************************************************************
 89 
 90 !Store xcart for each atom
 91  ABI_ALLOCATE(xcart,(3, dtset%natom))
 92  call xred2xcart(dtset%natom, rprimd, xcart, xred)
 93 
 94  nullify(fdisp)
 95  nullify(grew_cart)
 96  dispersion = 0
 97  psoffset = 0._dp
 98 #if defined HAVE_BIGDFT
 99  call IonicEnergyandForces(me, nproc, wvl_den%denspot%dpbox,&
100 & wvl%atoms, dtset%efield, xcart, &
101 & eew, grew_cart, dispersion, edisp, fdisp,&
102 & ewaldstr,wvl%Glr%d%n1,wvl%Glr%d%n2,wvl%Glr%d%n3,&
103 & wvl_den%denspot%V_ext, wvl_den%denspot%pkernel,psoffset)
104 
105  if (associated(fdisp)) then
106    ABI_DEALLOCATE(fdisp)
107  end if
108 #endif
109 
110  ABI_DEALLOCATE(xcart)
111 
112 !Transform cartesian gradients to reduced gradients.
113  do iatom = 1, dtset%natom, 1
114    do igeo = 1, 3, 1
115      grewtn(igeo, iatom) = -rprimd(1, igeo) * grew_cart(1, iatom) - &
116 &     rprimd(2, igeo) * grew_cart(2, iatom) - &
117 &     rprimd(3, igeo) * grew_cart(3, iatom)
118    end do
119  end do
120  if (associated(grew_cart)) then
121    ABI_DEALLOCATE(grew_cart)
122  end if
123 
124 #if !defined HAVE_BIGDFT
125  if (.false.) write(std_out,*) me,nproc,wvl%h(1),wvl_den%symObj
126 #endif
127 
128 end subroutine ionion_surface