Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \par History
10 : !> - taken out of input_cp2k_motion
11 : !> \author Ole Schuett
12 : ! **************************************************************************************************
13 : MODULE input_cp2k_motion_print
14 : USE cp_output_handling, ONLY: add_last_numeric,&
15 : cp_print_key_section_create,&
16 : high_print_level,&
17 : low_print_level,&
18 : silent_print_level
19 : USE input_constants, ONLY: dump_atomic,&
20 : dump_dcd,&
21 : dump_dcd_aligned_cell,&
22 : dump_pdb,&
23 : dump_xmol
24 : USE input_cp2k_subsys, ONLY: create_structure_data_section
25 : USE input_keyword_types, ONLY: keyword_create,&
26 : keyword_release,&
27 : keyword_type
28 : USE input_section_types, ONLY: section_add_keyword,&
29 : section_add_subsection,&
30 : section_create,&
31 : section_release,&
32 : section_type
33 : USE string_utilities, ONLY: s2a
34 : #include "./base/base_uses.f90"
35 :
36 : IMPLICIT NONE
37 : PRIVATE
38 :
39 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_motion_print'
41 :
42 : PUBLIC :: create_motion_print_section, add_format_keyword
43 :
44 : CONTAINS
45 :
46 : ! **************************************************************************************************
47 : !> \brief creates the motion%print section
48 : !> \param section the section to be created
49 : !> \author teo
50 : ! **************************************************************************************************
51 9174 : SUBROUTINE create_motion_print_section(section)
52 : TYPE(section_type), POINTER :: section
53 :
54 : TYPE(keyword_type), POINTER :: keyword
55 : TYPE(section_type), POINTER :: print_key
56 :
57 9174 : NULLIFY (keyword, section, print_key)
58 :
59 : CALL section_create(section, __LOCATION__, name="print", &
60 : description="Controls the printing properties during an MD/Optimization run", &
61 9174 : n_keywords=1, n_subsections=1, repeats=.TRUE.)
62 :
63 : CALL keyword_create(keyword, __LOCATION__, name="MEMORY_INFO", &
64 : variants=(/"MEMORY"/), &
65 : description="Whether overall memory usage should be sampled and printed "// &
66 : "at each MD/Optimization step.", &
67 : usage="MEMORY_INFO LOGICAL", &
68 18348 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
69 9174 : CALL section_add_keyword(section, keyword)
70 9174 : CALL keyword_release(keyword)
71 :
72 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TRAJECTORY", &
73 : description="Controls the output of the trajectory", &
74 : print_level=low_print_level, common_iter_levels=1, &
75 9174 : filename="", unit_str="angstrom")
76 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
77 9174 : description="Specifies the format of the output file for the trajectory.")
78 9174 : CALL section_add_subsection(section, print_key)
79 9174 : CALL section_release(print_key)
80 :
81 : CALL cp_print_key_section_create( &
82 : print_key, __LOCATION__, "SHELL_TRAJECTORY", &
83 : description="Controls the output of the trajectory of shells when the shell-model is used ", &
84 : print_level=high_print_level, common_iter_levels=1, &
85 9174 : filename="", unit_str="angstrom")
86 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
87 9174 : description="Specifies the format of the output file for the trajectory of shells.")
88 9174 : CALL section_add_subsection(section, print_key)
89 9174 : CALL section_release(print_key)
90 :
91 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CORE_TRAJECTORY", &
92 : description="Controls the output of the trajectory of cores when the shell-model is used ", &
93 : print_level=high_print_level, common_iter_levels=1, &
94 9174 : filename="", unit_str="angstrom")
95 : CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
96 9174 : description="Specifies the format of the output file for the trajectory of cores.")
97 9174 : CALL section_add_subsection(section, print_key)
98 9174 : CALL section_release(print_key)
99 :
100 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CELL", &
101 : description="Controls the output of the simulation cell. "// &
102 : "For later analysis of the trajectory it is recommendable that the "// &
103 : "frequency of printing is the same as the one used for the trajectory file.", &
104 : print_level=high_print_level, common_iter_levels=1, &
105 9174 : filename="")
106 9174 : CALL section_add_subsection(section, print_key)
107 9174 : CALL section_release(print_key)
108 :
109 : CALL cp_print_key_section_create(print_key, __LOCATION__, "VELOCITIES", &
110 : description="Controls the output of the atomic velocities. "// &
111 : "The default unit for the atomic velocities $v$ is bohr/au_time. "// &
112 : "The kinetic energy $K_i$ in [hartree] of an atom $i$ with mass $m_i$ in "// &
113 : "atomic mass units [amu] (or just [u]) and velocity $v_i$ can be obtained by "// &
114 : "$K_i = \frac{1}{2}f_u\,m_i\,v_i^2$ with $f_u = 1822.888$ as conversion factor "// &
115 : "from [u] to [a.u.]. $f_u$ is printed in full precision in the top of the CP2K "// &
116 : "output for print level MEDIUM or higher.", &
117 : print_level=high_print_level, common_iter_levels=1, &
118 9174 : filename="", unit_str="bohr*au_t^-1")
119 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
120 9174 : description="Specifies the format of the output file for the velocities.")
121 9174 : CALL section_add_subsection(section, print_key)
122 9174 : CALL section_release(print_key)
123 :
124 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHELL_VELOCITIES", &
125 : description="Controls the output of the velocities of shells when the shell model is used", &
126 : print_level=high_print_level, common_iter_levels=1, &
127 9174 : filename="", unit_str="bohr*au_t^-1")
128 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
129 9174 : description="Specifies the format of the output file for the velocities of shells.")
130 9174 : CALL section_add_subsection(section, print_key)
131 9174 : CALL section_release(print_key)
132 :
133 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CORE_VELOCITIES", &
134 : description="controls the output of the velocities of cores when the shell model is used", &
135 : print_level=high_print_level, common_iter_levels=1, &
136 9174 : filename="", unit_str="bohr*au_t^-1")
137 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
138 9174 : description="Specifies the format of the output file for the velocities of cores.")
139 9174 : CALL section_add_subsection(section, print_key)
140 9174 : CALL section_release(print_key)
141 :
142 9174 : CALL create_structure_data_section(print_key)
143 9174 : CALL section_add_subsection(section, print_key)
144 9174 : CALL section_release(print_key)
145 :
146 : CALL cp_print_key_section_create( &
147 : print_key, __LOCATION__, "FORCE_MIXING_LABELS", &
148 : description="Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels", &
149 : print_level=high_print_level, common_iter_levels=1, &
150 9174 : filename="")
151 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
152 9174 : description="Specifies the format of the output file for the force mixing labels.")
153 9174 : CALL section_add_subsection(section, print_key)
154 9174 : CALL section_release(print_key)
155 :
156 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", &
157 : description="Controls the output of the forces", &
158 : print_level=high_print_level, common_iter_levels=1, &
159 9174 : filename="", unit_str="hartree*bohr^-1")
160 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
161 9174 : description="Specifies the format of the output file for the forces.")
162 9174 : CALL section_add_subsection(section, print_key)
163 9174 : CALL section_release(print_key)
164 :
165 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SHELL_FORCES", &
166 : description="Controls the output of the forces on shells when shell-model is used", &
167 : print_level=high_print_level, common_iter_levels=1, &
168 9174 : filename="", unit_str="hartree*bohr^-1")
169 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
170 9174 : description="Specifies the format of the output file for the forces on shells.")
171 9174 : CALL section_add_subsection(section, print_key)
172 9174 : CALL section_release(print_key)
173 :
174 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CORE_FORCES", &
175 : description="Controls the output of the forces on cores when shell-model is used", &
176 : print_level=high_print_level, common_iter_levels=1, &
177 9174 : filename="", unit_str="hartree*bohr^-1")
178 : CALL add_format_keyword(keyword, print_key, pos=.FALSE., &
179 9174 : description="Specifies the format of the output file for the forces on cores.")
180 9174 : CALL section_add_subsection(section, print_key)
181 9174 : CALL section_release(print_key)
182 :
183 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MIXED_ENERGIES", &
184 : description="Controls the output of the energies of the two "// &
185 : "regular FORCE_EVALS in the MIXED method "// &
186 : "printed is step,time,Etot,E_F1,E_F2,CONS_QNT", &
187 : print_level=low_print_level, common_iter_levels=1, &
188 9174 : filename="")
189 9174 : CALL section_add_subsection(section, print_key)
190 9174 : CALL section_release(print_key)
191 :
192 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STRESS", &
193 : description="Controls the output of the stress tensor", &
194 : print_level=high_print_level, common_iter_levels=1, &
195 9174 : filename="")
196 9174 : CALL section_add_subsection(section, print_key)
197 9174 : CALL section_release(print_key)
198 :
199 : CALL cp_print_key_section_create(print_key, __LOCATION__, "POLAR_MATRIX", &
200 : description="Controls the output of the polarisability tensor during an MD run", &
201 : print_level=low_print_level, common_iter_levels=1, &
202 9174 : filename="")
203 9174 : CALL section_add_subsection(section, print_key)
204 9174 : CALL section_release(print_key)
205 :
206 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
207 : description="Controls the dumping of the restart file during runs. "// &
208 : "By default keeps a short history of three restarts. See also RESTART_HISTORY", &
209 : each_iter_names=s2a("MD"), each_iter_values=(/20/), &
210 : print_level=silent_print_level, common_iter_levels=1, &
211 9174 : add_last=add_last_numeric, filename="")
212 :
213 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
214 : description="Specifies the maximum number of backup copies.", &
215 : usage="BACKUP_COPIES {int}", &
216 9174 : default_i_val=1)
217 9174 : CALL section_add_keyword(print_key, keyword)
218 9174 : CALL keyword_release(keyword)
219 :
220 : CALL keyword_create(keyword, __LOCATION__, name="SPLIT_RESTART_FILE", &
221 : description="If specified selected input sections, which are growing with the "// &
222 : "number of atoms in the system, are written to another restart file "// &
223 : "in binary format instead of the default restart file in human "// &
224 : "readable ASCII format. This split of the restart file may "// &
225 : "provide significant memory savings and an accelerated I/O for "// &
226 : "systems with a very large number of atoms", &
227 : usage="SPLIT_RESTART_FILE yes", &
228 : default_l_val=.FALSE., &
229 9174 : lone_keyword_l_val=.TRUE.)
230 9174 : CALL section_add_keyword(print_key, keyword)
231 9174 : CALL keyword_release(keyword)
232 :
233 9174 : CALL section_add_subsection(section, print_key)
234 9174 : CALL section_release(print_key)
235 :
236 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART_HISTORY", &
237 : description="Dumps unique restart files during the run keeping all of them. "// &
238 : "Most useful if recovery is needed at a later point.", &
239 : print_level=low_print_level, common_iter_levels=0, &
240 : each_iter_names=s2a("MD", "GEO_OPT", "ROT_OPT"), each_iter_values=(/500, 500, 500/), &
241 9174 : filename="")
242 9174 : CALL section_add_subsection(section, print_key)
243 9174 : CALL section_release(print_key)
244 :
245 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TRANSLATION_VECTOR", &
246 : description="Dumps the translation vector applied along an MD (if any). Useful"// &
247 : " for postprocessing of QMMM trajectories in which the QM fragment is continuously"// &
248 : " centered in the QM box", &
249 : print_level=high_print_level, common_iter_levels=1, &
250 9174 : filename="")
251 9174 : CALL section_add_subsection(section, print_key)
252 9174 : CALL section_release(print_key)
253 :
254 9174 : END SUBROUTINE create_motion_print_section
255 :
256 : ! **************************************************************************************************
257 : !> \brief creates the FORMAT keyword
258 : !> \param keyword ...
259 : !> \param section will contain the pint section
260 : !> \param pos ...
261 : !> \param description ...
262 : !> \author Teodoro Laino 10.2008 [tlaino]
263 : ! **************************************************************************************************
264 156070 : SUBROUTINE add_format_keyword(keyword, section, pos, description)
265 : TYPE(keyword_type), POINTER :: keyword
266 : TYPE(section_type), POINTER :: section
267 : LOGICAL, INTENT(IN) :: pos
268 : CHARACTER(LEN=*), INTENT(IN) :: description
269 :
270 156070 : CPASSERT(ASSOCIATED(section))
271 156070 : CPASSERT(.NOT. ASSOCIATED(keyword))
272 :
273 156070 : IF (pos) THEN
274 :
275 : CALL keyword_create( &
276 : keyword, __LOCATION__, name="FORMAT", &
277 : description=description, usage="FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)", &
278 : default_i_val=dump_xmol, &
279 : enum_c_vals=s2a("ATOMIC", "DCD", "DCD_ALIGNED_CELL", "PDB", "XMOL", "XYZ"), &
280 : enum_i_vals=(/dump_atomic, dump_dcd, dump_dcd_aligned_cell, dump_pdb, dump_xmol, dump_xmol/), &
281 : enum_desc=s2a("Write only the coordinates X,Y,Z without element symbols to a formatted file", &
282 : "Write the coordinates (no element labels) and the cell information to a binary file", &
283 : "Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: "// &
284 : "the cell vector **a** is aligned with the *x* axis and the cell vector **b** lies in "// &
285 : "the *xy* plane. This allows the reconstruction of scaled coordinates from the DCD data only.", &
286 : "Write the atomic information in PDB format to a formatted file", &
287 : "Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z", &
288 82678 : "Alias name for XMOL"))
289 82678 : CALL section_add_keyword(section, keyword)
290 82678 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", &
293 : variants=(/"CHARGE_O"/), &
294 : description="Write the MM charges to the OCCUP field of the PDB file", &
295 : usage="CHARGE_OCCUP logical", &
296 165356 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
297 82678 : CALL section_add_keyword(section, keyword)
298 82678 : CALL keyword_release(keyword)
299 :
300 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", &
301 : variants=(/"CHARGE_B"/), &
302 : description="Write the MM charges to the BETA field of the PDB file", &
303 : usage="CHARGE_BETA logical", &
304 165356 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
305 82678 : CALL section_add_keyword(section, keyword)
306 82678 : CALL keyword_release(keyword)
307 :
308 : CALL keyword_create(keyword, __LOCATION__, name="CHARGE_EXTENDED", &
309 : description="Write the MM charges to the very last field of the PDB file (starting from column 81)", &
310 : usage="CHARGE_EXTENDED logical", &
311 82678 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
312 82678 : CALL section_add_keyword(section, keyword)
313 82678 : CALL keyword_release(keyword)
314 :
315 : ELSE
316 :
317 : CALL keyword_create(keyword, __LOCATION__, name="FORMAT", &
318 : description=description, usage="FORMAT (ATOMIC|DCD|XMOL|XYZ)", &
319 : default_i_val=dump_xmol, &
320 : enum_c_vals=s2a("ATOMIC", "DCD", "XMOL", "XYZ"), &
321 : enum_i_vals=(/dump_atomic, dump_dcd, dump_xmol, dump_xmol/), &
322 : enum_desc=s2a("Write only the coordinates X,Y,Z without element symbols to a formatted file", &
323 : "Write the coordinates (no element labels) and the cell information to a binary file", &
324 : "Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z", &
325 73392 : "Alias name for XMOL"))
326 73392 : CALL section_add_keyword(section, keyword)
327 73392 : CALL keyword_release(keyword)
328 :
329 : END IF
330 :
331 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_ATOM_KIND", &
332 : description="Write the atom kind given in the subsys section instead of the element symbol. "// &
333 : "Only valid for the XMOL format.", &
334 : usage="PRINT_ELEMENT_NAME logical", &
335 156070 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
336 156070 : CALL section_add_keyword(section, keyword)
337 156070 : CALL keyword_release(keyword)
338 :
339 156070 : END SUBROUTINE add_format_keyword
340 :
341 : END MODULE input_cp2k_motion_print
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