TABLE OF CONTENTS

ABINIT/predictimg [ Functions ]

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NAME

 predictimg

FUNCTION

 Given the past history of images, predict the new set of images

COPYRIGHT

 Copyright (C) 2009-2018 ABINIT group (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

 deltae=averaged energy difference used to control convergence over images
 imagealgo_str=name of the algorithm (with images) used
 imgmov=gives the algorithm to be used for prediction of new set of images
 itimimage=time index for image propagation (itimimage+1 is to be predicted here)
 itimimage_eff=time index in the history
 list_dynimage(nimage)=list of dynamical images. The non-dynamical ones will not change.
       Example : in the NEB method, or in the string method, one expect the two end images to be fixed.
 mep_param=several parameters for Minimal Energy Path (MEP) search
 mpi_enreg=MPI-parallelisation information
 natom= number of atoms
 ndynimage=number of dynamical images
 nimage=number of images (treated by current proc)
 nimage_tot=total number of images
 ntimimage_stored=number of time steps stored in the history
 pimd_param=several parameters for Path-Integral MD
 prtvolimg=printing volume

OUTPUT

SIDE EFFECTS

 results_img(ntimimage_stored,nimage)=datastructure that holds the history of previous computations.
   results_img(:,:)%acell(3)
    at input, history of the values of acell for all images
    at output, the predicted values of acell for all images
   results_img(:,:)%results_gs
    at input, history of the values of energies and forces for all images
   results_img(:,:)%rprim(3,3)
    at input, history of the values of rprim for all images
    at output, the predicted values of rprim for all images
   results_img(:,:)%vel(3,natom)
    at input, history of the values of vel for all images
    at output, the predicted values of vel for all images
   results_img(:,:)%vel_cell(3,3)
    at input, history of the values of vel_cell for all images
    at output, the predicted values of vel_cell for all images
   results_img(:,:)%xred(3,natom)
    at input, history of the values of xred for all images
    at output, the predicted values of xred for all images

PARENTS

      gstateimg

CHILDREN

      predict_copy,predict_ga,predict_neb,predict_pimd,predict_steepest
      predict_string,wrtout

SOURCE

 65 #if defined HAVE_CONFIG_H
 66 #include "config.h"
 67 #endif
 68 
 69 #include "abi_common.h"
 70 
 71 
 72 subroutine predictimg(deltae,imagealgo_str,imgmov,itimimage,itimimage_eff,list_dynimage,&
 73 &                     ga_param,mep_param,mpi_enreg,natom,ndynimage,nimage,nimage_tot,&
 74 &                     ntimimage_stored,pimd_param,prtvolimg,results_img)
 75 
 76  use defs_basis
 77  use defs_abitypes
 78  use m_profiling_abi
 79  use m_mep
 80  use m_ga
 81  use m_pimd
 82  use m_results_img
 83  use m_use_ga
 84 
 85  use m_results_gs , only : results_gs_type
 86 
 87 !This section has been created automatically by the script Abilint (TD).
 88 !Do not modify the following lines by hand.
 89 #undef ABI_FUNC
 90 #define ABI_FUNC 'predictimg'
 91  use interfaces_14_hidewrite
 92  use interfaces_45_geomoptim, except_this_one => predictimg
 93 !End of the abilint section
 94 
 95  implicit none
 96 
 97 !Arguments ------------------------------------
 98 !scalars
 99  integer,intent(in) :: imgmov,itimimage,itimimage_eff,natom,ndynimage
100  integer,intent(in) :: nimage,nimage_tot,ntimimage_stored,prtvolimg
101  character(len=60),intent(in) :: imagealgo_str
102  real(dp),intent(in) :: deltae
103  type(mep_type),intent(inout) :: mep_param
104  type(ga_type),intent(inout) :: ga_param
105  type(pimd_type),intent(inout) :: pimd_param
106  type(MPI_type),intent(in) :: mpi_enreg
107 !arrays
108  integer,intent(in) :: list_dynimage(ndynimage)
109  type(results_img_type) :: results_img(nimage,ntimimage_stored)
110 
111 !Local variables-------------------------------
112 !scalars
113  integer,save :: idum=5
114  logical :: is_pimd
115  character(len=500) :: msg
116 !arrays
117 
118 ! *************************************************************************
119 
120  is_pimd=(imgmov==9.or.imgmov==10.or.imgmov==13)
121 
122 !Write convergence info
123  write(msg,'(3a)') ch10,&
124 & '------------------------------------------------------------',ch10
125  if (prtvolimg<2) write(msg,'(5a)') trim(msg),' ',trim(imagealgo_str),':',ch10
126 
127 !Specific case of 4th-order RK algorithm
128  if (mep_param%mep_solver==4) then
129    if (mod(itimimage,4)==0) then
130      write(msg,'(2a,i1,2a)') trim(msg),&
131 &     ' Fourth-order Runge-Kutta algorithm - final step',ch10
132      if (itimimage>4) write(msg,'(2a,es11.3,2a)') trim(msg),&
133 &     ' Average[Abs(Etotal(t)-Etotal(t-dt))]=',deltae,' Hartree',ch10
134      write(msg,'(2a)') trim(msg),' Moving images of the cell...'
135    else
136      write(msg,'(2a,i1,2a)') trim(msg),&
137 &     ' Fourth-order Runge-Kutta algorithm - intermediate step ',mod(itimimage,4),ch10
138      write(msg,'(2a)') trim(msg),' Computing new intermediate positions...'
139    end if
140  else if (is_pimd) then
141 
142 !  PIMD
143    write(msg,'(2a)') trim(msg),' Moving images of the cell...'
144  else
145 
146 !  Other cases
147    if (itimimage>1) write(msg,'(2a,es11.3,2a)') trim(msg),&
148 &   ' Average[Abs(Etotal(t)-Etotal(t-dt))]=',deltae,' Hartree',ch10
149    write(msg,'(2a)') trim(msg),' Moving images of the cell...'
150 
151  end if
152 
153  call wrtout(ab_out ,msg,'COLL')
154  call wrtout(std_out,msg,'COLL')
155 
156 
157  select case(imgmov)
158 
159  case(0)
160 
161    call predict_copy(itimimage_eff,list_dynimage,ndynimage,nimage,&
162 &   ntimimage_stored,results_img)
163 
164  case(1)
165 
166    call predict_steepest(itimimage,itimimage_eff,list_dynimage,mep_param,natom,ndynimage,nimage,&
167 &   ntimimage_stored,results_img)
168 
169  case(2)
170 
171    call predict_string(itimimage,itimimage_eff,list_dynimage,mep_param,mpi_enreg,natom,&
172 &   ndynimage,nimage,nimage_tot,ntimimage_stored,results_img)
173 
174  case(4)
175 
176    call predict_ga(itimimage_eff,idum,ga_param,natom,nimage,&
177 &   ntimimage_stored,results_img)
178 
179  case(5)
180 
181    call predict_neb(itimimage,itimimage_eff,list_dynimage,mep_param,mpi_enreg,natom,&
182 &   ndynimage,nimage,nimage_tot,ntimimage_stored,results_img)
183 
184  case(9, 10, 13)
185 !    Path Integral Molecular Dynamics
186    call predict_pimd(imgmov,itimimage,itimimage_eff,mpi_enreg,natom,nimage,nimage_tot,&
187 &   ntimimage_stored,pimd_param,prtvolimg,results_img)
188 
189  case default
190 
191  end select
192 
193 end subroutine predictimg