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graph_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Module containing utils for mapping FESs
10!> \author Teodoro Laino [tlaino] - 06.2009
11!> \par History
12!> 06.2009 created [tlaino]
13!> teodoro.laino .at. gmail.com
14!>
15!> \par Note
16!> Please report any bug to the author
17! **************************************************************************************************
18MODULE graph_utils
19 USE kinds, ONLY: dp
20#include "../base/base_uses.f90"
21
22 IMPLICIT NONE
23 PRIVATE
24
25 TYPE mep_input_data_type
26 REAL(kind=dp), DIMENSION(:, :), POINTER :: minima => null()
27 INTEGER :: max_iter = 0
28 INTEGER :: nreplica = 0
29 REAL(kind=dp) :: kb = 0.0_dp
30 END TYPE mep_input_data_type
31
32 PUBLIC :: get_val_res, &
33 mep_input_data_type, &
34 point_pbc, &
35 point_no_pbc, &
36 derivative, &
37 pbc
38
39CONTAINS
40
41! **************************************************************************************************
42!> \brief computes the derivative of the FES w.r.t CVs
43!> \param fes ...
44!> \param pos0 ...
45!> \param iperd ...
46!> \param ndim ...
47!> \param ngrid ...
48!> \param dp_grid ...
49!> \return ...
50!> \par History
51!> 06.2009 created [tlaino]
52!> teodoro.laino .at. gmail.com
53!> \author Teodoro Laino
54! **************************************************************************************************
55 FUNCTION derivative(fes, pos0, iperd, ndim, ngrid, dp_grid) RESULT(der)
56 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: fes
57 INTEGER, DIMENSION(:), INTENT(IN) :: pos0, iperd
58 INTEGER, INTENT(IN) :: ndim
59 INTEGER, DIMENSION(:), INTENT(IN) :: ngrid
60 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: dp_grid
61 REAL(kind=dp), DIMENSION(ndim) :: der
62
63 INTEGER :: i, j, pnt
64 INTEGER, ALLOCATABLE, DIMENSION(:) :: pos
65
66 ALLOCATE (pos(ndim))
67 pos(:) = pos0
68 DO i = 1, ndim
69 der(i) = 0.0_dp
70 DO j = 1, -1, -2
71 pos(i) = pos0(i) + j
72 pnt = point_pbc(pos, iperd, ngrid, ndim)
73 der(i) = der(i) + real(j, kind=dp)*(-fes(pnt))
74 END DO
75 pos(i) = pos0(i)
76 der(i) = der(i)/(2.0_dp*dp_grid(i))
77 END DO
78 DEALLOCATE (pos)
79
80 END FUNCTION derivative
81
82! **************************************************************************************************
83!> \brief Computes the pointer to the 1D array given the n-dimensional position
84!> PBC version
85!> \param pos ...
86!> \param iperd ...
87!> \param ngrid ...
88!> \param ndim ...
89!> \return ...
90!> \par History
91!> 03.2006 created [tlaino]
92!> teodoro.laino .at. gmail.com
93!> \author Teodoro Laino
94! **************************************************************************************************
95 FUNCTION point_pbc(pos, iperd, ngrid, ndim) RESULT(pnt)
96 INTEGER, DIMENSION(:), INTENT(IN) :: pos, iperd, ngrid
97 INTEGER, INTENT(IN) :: ndim
98 INTEGER :: pnt
99
100 INTEGER :: idim, lpnt
101
102 idim = 1
103 pnt = pos(idim)
104 IF (iperd(idim) == 1) THEN
105 lpnt = pos(idim)
106 lpnt = 1000*ngrid(idim) + lpnt
107 lpnt = mod(lpnt, ngrid(idim))
108 IF (lpnt == 0) lpnt = ngrid(idim)
109 pnt = lpnt
110 END IF
111 DO idim = 2, ndim
112 lpnt = pos(idim)
113 IF (iperd(idim) == 1) THEN
114 lpnt = 1000*ngrid(idim) + lpnt
115 lpnt = mod(lpnt, ngrid(idim))
116 IF (lpnt == 0) lpnt = ngrid(idim)
117 END IF
118 pnt = pnt + (lpnt - 1)*product(ngrid(1:idim - 1))
119 END DO
120
121 END FUNCTION point_pbc
122
123! **************************************************************************************************
124!> \brief Computes the pointer to the 1D array given the n-dimensional position
125!> PBC version
126!> \param pos ...
127!> \param iperd ...
128!> \param ngrid ...
129!> \param ndim ...
130!> \par History
131!> 03.2006 created [tlaino]
132!> teodoro.laino .at. gmail.com
133!> \author Teodoro Laino
134! **************************************************************************************************
135 SUBROUTINE pbc(pos, iperd, ngrid, ndim)
136 INTEGER, DIMENSION(:), INTENT(INOUT) :: pos
137 INTEGER, DIMENSION(:), INTENT(IN) :: iperd, ngrid
138 INTEGER, INTENT(IN) :: ndim
139
140 INTEGER :: idim, lpnt
141
142 DO idim = 1, ndim
143 IF (iperd(idim) == 1) THEN
144 lpnt = pos(idim)
145 lpnt = 1000*ngrid(idim) + lpnt
146 lpnt = mod(lpnt, ngrid(idim))
147 IF (lpnt == 0) lpnt = ngrid(idim)
148 pos(idim) = lpnt
149 END IF
150 END DO
151 END SUBROUTINE pbc
152
153! **************************************************************************************************
154!> \brief Computes the pointer to the 1D array given the n-dimensional position
155!> non-PBC version
156!> \param pos ...
157!> \param ngrid ...
158!> \param ndim ...
159!> \return ...
160!> \par History
161!> 03.2006 created [tlaino]
162!> teodoro.laino .at. gmail.com
163!> \author Teodoro Laino
164! **************************************************************************************************
165 FUNCTION point_no_pbc(pos, ngrid, ndim) RESULT(pnt)
166 INTEGER, DIMENSION(:), INTENT(IN) :: pos, ngrid
167 INTEGER, INTENT(IN) :: ndim
168 INTEGER :: pnt
169
170 INTEGER :: i
171
172 pnt = pos(1)
173 DO i = 2, ndim
174 pnt = pnt + (pos(i) - 1)*product(ngrid(1:i - 1))
175 END DO
176
177 END FUNCTION point_no_pbc
178
179! **************************************************************************************************
180!> \brief Parser informations from the cp2k input/restart
181!> \param unit ...
182!> \param section ...
183!> \param keyword ...
184!> \param subsection ...
185!> \param i_val ...
186!> \param r_val ...
187!> \par History
188!> 03.2006 created [tlaino]
189!> teodoro.laino .at. gmail.com
190!> \author Teodoro Laino
191! **************************************************************************************************
192 SUBROUTINE get_val_res(unit, section, keyword, subsection, i_val, r_val)
193 INTEGER, INTENT(IN) :: unit
194 CHARACTER(len=*) :: section
195 CHARACTER(len=*), OPTIONAL :: keyword, subsection
196 INTEGER, INTENT(OUT), OPTIONAL :: i_val
197 REAL(kind=dp), INTENT(OUT), OPTIONAL :: r_val
198
199 CHARACTER(len=512) :: line
200 INTEGER :: my_ind, stat
201
202 rewind(unit)
203 CALL search(unit, trim(section), line, stat=stat)
204
205 IF (stat /= 0) THEN
206 WRITE (*, *) "Pattern: "//trim(section)//" not found in input file!"
207 cpabort("Search failed!")
208 END IF
209
210 IF (PRESENT(keyword)) THEN
211 CALL search(unit, trim(keyword), line, stat)
212 IF (stat /= 0) THEN
213 ! if the keyword is not found, let's give back values that will trigger a problem..
214 IF (PRESENT(i_val)) i_val = -huge(1)
215 IF (PRESENT(r_val)) r_val = -huge(0.0_dp)
216 ELSE
217 ! Otherwise read the value
218 my_ind = index(line, trim(keyword)) + len_trim(keyword) + 1
219 IF (PRESENT(i_val)) READ (line(my_ind:), *) i_val
220 IF (PRESENT(r_val)) READ (line(my_ind:), *) r_val
221 END IF
222 END IF
223
224 IF (PRESENT(subsection)) THEN
225 CALL search(unit, trim(subsection), line, stat)
226 END IF
227
228 END SUBROUTINE get_val_res
229
230 ! **************************************************************************************************
231! **************************************************************************************************
232!> \brief ...
233!> \param unit ...
234!> \param key ...
235!> \param line ...
236!> \param stat ...
237! **************************************************************************************************
238 SUBROUTINE search(unit, key, line, stat)
239 INTEGER, INTENT(in) :: unit
240 CHARACTER(LEN=*), INTENT(IN) :: key
241 CHARACTER(LEN=512), INTENT(OUT) :: line
242 INTEGER, INTENT(out) :: stat
243
244 stat = 99
245 DO WHILE (.true.)
246 READ (unit, '(A)', err=100, END=100) line
247 IF (index(line, trim(key)) /= 0) THEN
248 stat = 0
249 EXIT
250 END IF
251 END DO
252100 CONTINUE
253 END SUBROUTINE search
254
255END MODULE graph_utils
graph_utils
Module containing utils for mapping FESs.
Definition graph_utils.F:18
graph_utils::derivative
real(kind=dp) function, dimension(ndim), public derivative(fes, pos0, iperd, ndim, ngrid, dp_grid)
computes the derivative of the FES w.r.t CVs
Definition graph_utils.F:56
graph_utils::get_val_res
subroutine, public get_val_res(unit, section, keyword, subsection, i_val, r_val)
Parser informations from the cp2k input/restart.
Definition graph_utils.F:193
graph_utils::point_no_pbc
integer function, public point_no_pbc(pos, ngrid, ndim)
Computes the pointer to the 1D array given the n-dimensional position non-PBC version.
Definition graph_utils.F:166
graph_utils::pbc
subroutine, public pbc(pos, iperd, ngrid, ndim)
Computes the pointer to the 1D array given the n-dimensional position PBC version.
Definition graph_utils.F:136
graph_utils::point_pbc
integer function, public point_pbc(pos, iperd, ngrid, ndim)
Computes the pointer to the 1D array given the n-dimensional position PBC version.
Definition graph_utils.F:96
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
graph_utils::mep_input_data_type
Definition graph_utils.F:25