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1 : : !!****m* ABINIT/m_predict_steepest
2 : : !! NAME
3 : : !!
4 : : !! FUNCTION
5 : : !!
6 : : !! COPYRIGHT
7 : : !! Copyright (C) 2009-2026 ABINIT group (XG)
8 : : !! This file is distributed under the terms of the
9 : : !! GNU General Public License, see ~abinit/COPYING
10 : : !! or http://www.gnu.org/copyleft/gpl.txt .
11 : : !!
12 : : !! SOURCE
13 : :
14 : : #if defined HAVE_CONFIG_H
15 : : #include "config.h"
16 : : #endif
17 : :
18 : : #include "abi_common.h"
19 : :
20 : : module m_predict_steepest
21 : :
22 : : use defs_basis
23 : : use m_abicore
24 : : use m_mep
25 : :
26 : : use m_results_img, only : results_img_type,get_geometry_img
27 : :
28 : : implicit none
29 : :
30 : : private
31 : : !!***
32 : :
33 : : public :: predict_steepest
34 : : !!***
35 : :
36 : : contains
37 : : !!***
38 : :
39 : : !!****f* ABINIT/predict_steepest
40 : : !! NAME
41 : : !! predict_steepest
42 : : !!
43 : : !! FUNCTION
44 : : !! Given the past history of images, predict the new set of images.
45 : : !! Here, simple steepest descent algorithm, based on the value of the forces on the current timimage step.
46 : : !! No change of acell, rprim and vel at present.
47 : : !!
48 : : !! INPUTS
49 : : !! itimimage=time index for image propagation (itimimage+1 is to be predicted here)
50 : : !! itimimage_eff=time index in the history
51 : : !! list_dynimage(nimage)=list of dynamical images. The non-dynamical ones will not change.
52 : : !! Example : in the NEB of string method, one expect the two end images to be fixed.
53 : : !! mep_param=several parameters for Minimal Energy Path (MEP) search
54 : : !! natom=dimension of vel_timimage and xred_timimage
55 : : !! ndynimage=number of dynamical images
56 : : !! nimage=number of images
57 : : !! ntimimage_stored=number of time steps stored in the history
58 : : !!
59 : : !! OUTPUT
60 : : !!
61 : : !! SIDE EFFECTS
62 : : !! results_img(ntimimage_stored,nimage)=datastructure that holds the history of previous computations.
63 : : !! results_img(:,:)%acell(3)
64 : : !! at input, history of the values of acell for all images
65 : : !! at output, the predicted values of acell for all images
66 : : !! results_img(:,:)%results_gs
67 : : !! at input, history of the values of energies and forces for all images
68 : : !! results_img(:,:)%rprim(3,3)
69 : : !! at input, history of the values of rprim for all images
70 : : !! at output, the predicted values of rprim for all images
71 : : !! results_img(:,:)%vel(3,natom)
72 : : !! at input, history of the values of vel for all images
73 : : !! at output, the predicted values of vel for all images
74 : : !! results_img(:,:)%vel_cell(3,3)
75 : : !! at input, history of the values of vel_cell for all images
76 : : !! at output, the predicted values of vel_cell for all images
77 : : !! results_img(:,:)%xred(3,natom)
78 : : !! at input, history of the values of xred for all images
79 : : !! at output, the predicted values of xred for all images
80 : : !!
81 : : !! SOURCE
82 : :
83 : 10 : subroutine predict_steepest(itimimage,itimimage_eff,list_dynimage,mep_param,natom,&
84 : 10 : & ndynimage,nimage,ntimimage_stored,results_img)
85 : :
86 : : !Arguments ------------------------------------
87 : : !scalars
88 : : integer,intent(in) :: itimimage,itimimage_eff,natom,ndynimage
89 : : integer,intent(in) :: nimage,ntimimage_stored
90 : : type(mep_type),intent(inout) :: mep_param
91 : : !arrays
92 : : integer,intent(in) :: list_dynimage(ndynimage)
93 : : type(results_img_type) :: results_img(nimage,ntimimage_stored)
94 : :
95 : : !Local variables-------------------------------
96 : : !scalars
97 : : integer :: iimage,next_itimimage
98 : : !arrays
99 : 10 : real(dp),allocatable :: etotal(:),fcart(:,:,:),rprimd(:,:,:),xcart(:,:,:),xred(:,:,:)
100 : 10 : real(dp),allocatable :: strten(:,:)
101 : :
102 : : ! *************************************************************************
103 : :
104 : : !Retrieve positions and forces
105 [ - + + - : 30 : ABI_MALLOC(etotal,(nimage))
+ - + - -
+ - + ]
106 [ - + + - : 40 : ABI_MALLOC(xred,(3,natom,nimage))
- + + - +
- + - - +
- + ]
107 [ - + + - : 30 : ABI_MALLOC(xcart,(3,natom,nimage))
- + + - -
+ - + ]
108 [ - + + - : 30 : ABI_MALLOC(fcart,(3,natom,nimage))
- + + - -
+ - + ]
109 [ - + + - : 30 : ABI_MALLOC(rprimd,(3,3,nimage))
+ - + - -
+ - + ]
110 [ - + + - : 30 : ABI_MALLOC(strten,(6,nimage))
+ - + - -
+ - + ]
111 : :
112 : : call get_geometry_img(results_img(:,itimimage_eff),etotal,natom,nimage,&
113 : 10 : & fcart,rprimd,strten,xcart,xred)
114 : :
115 : : !Compute new atomic positions in each cell
116 : 10 : call mep_steepest(fcart,list_dynimage,mep_param,natom,natom,ndynimage,nimage,rprimd,xcart,xred)
117 : :
118 : : !Store acell, rprim, xred and vel for the new iteration
119 : 10 : next_itimimage=itimimage+1
120 [ - + ]: 10 : if (next_itimimage>ntimimage_stored) next_itimimage=1
121 [ + + ]: 70 : do iimage=1,nimage
122 [ + + + + ]: 540 : results_img(iimage,next_itimimage)%xred(:,:) =xred(:,:,iimage)
123 [ + + ]: 240 : results_img(iimage,next_itimimage)%acell(:) =results_img(iimage,itimimage_eff)%acell(:)
124 [ + + + + ]: 780 : results_img(iimage,next_itimimage)%rprim(:,:) =results_img(iimage,itimimage_eff)%rprim(:,:)
125 [ + + + + ]: 540 : results_img(iimage,next_itimimage)%vel(:,:) =results_img(iimage,itimimage_eff)%vel(:,:)
126 [ + + + + ]: 790 : results_img(iimage,next_itimimage)%vel_cell(:,:)=results_img(iimage,itimimage_eff)%vel_cell(:,:)
127 : : end do
128 : :
129 [ - + ]: 10 : ABI_FREE(etotal)
130 [ - + ]: 10 : ABI_FREE(xred)
131 [ - + ]: 10 : ABI_FREE(xcart)
132 [ - + ]: 10 : ABI_FREE(fcart)
133 [ - + ]: 10 : ABI_FREE(rprimd)
134 [ - + ]: 10 : ABI_FREE(strten)
135 : :
136 : 10 : end subroutine predict_steepest
137 : : !!***
138 : :
139 : : end module m_predict_steepest
140 : : !!***
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