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input_cp2k_motion_print.F
Go to the documentation of this file.
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!> \par History
10!> - taken out of input_cp2k_motion
11!> \author Ole Schuett
12! **************************************************************************************************
13MODULE 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
44CONTAINS
45
46! **************************************************************************************************
47!> \brief creates the motion%print section
48!> \param section the section to be created
49!> \author teo
50! **************************************************************************************************
51 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 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 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 default_l_val=.true., lone_keyword_l_val=.true.)
69 CALL section_add_keyword(section, keyword)
70 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 filename="", unit_str="angstrom")
76 CALL add_format_keyword(keyword, print_key, pos=.true., &
77 description="Specifies the format of the output file for the trajectory.")
78 CALL section_add_subsection(section, print_key)
79 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 filename="", unit_str="angstrom")
86 CALL add_format_keyword(keyword, print_key, pos=.true., &
87 description="Specifies the format of the output file for the trajectory of shells.")
88 CALL section_add_subsection(section, print_key)
89 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 filename="", unit_str="angstrom")
95 CALL add_format_keyword(keyword, print_key, pos=.true., &
96 description="Specifies the format of the output file for the trajectory of cores.")
97 CALL section_add_subsection(section, print_key)
98 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 filename="")
106 CALL section_add_subsection(section, print_key)
107 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 filename="", unit_str="bohr*au_t^-1")
119 CALL add_format_keyword(keyword, print_key, pos=.false., &
120 description="Specifies the format of the output file for the velocities.")
121 CALL section_add_subsection(section, print_key)
122 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 filename="", unit_str="bohr*au_t^-1")
128 CALL add_format_keyword(keyword, print_key, pos=.false., &
129 description="Specifies the format of the output file for the velocities of shells.")
130 CALL section_add_subsection(section, print_key)
131 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 filename="", unit_str="bohr*au_t^-1")
137 CALL add_format_keyword(keyword, print_key, pos=.false., &
138 description="Specifies the format of the output file for the velocities of cores.")
139 CALL section_add_subsection(section, print_key)
140 CALL section_release(print_key)
141
142 CALL create_structure_data_section(print_key)
143 CALL section_add_subsection(section, print_key)
144 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 filename="")
151 CALL add_format_keyword(keyword, print_key, pos=.false., &
152 description="Specifies the format of the output file for the force mixing labels.")
153 CALL section_add_subsection(section, print_key)
154 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 filename="", unit_str="hartree*bohr^-1")
160 CALL add_format_keyword(keyword, print_key, pos=.false., &
161 description="Specifies the format of the output file for the forces.")
162 CALL section_add_subsection(section, print_key)
163 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 filename="", unit_str="hartree*bohr^-1")
169 CALL add_format_keyword(keyword, print_key, pos=.false., &
170 description="Specifies the format of the output file for the forces on shells.")
171 CALL section_add_subsection(section, print_key)
172 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 filename="", unit_str="hartree*bohr^-1")
178 CALL add_format_keyword(keyword, print_key, pos=.false., &
179 description="Specifies the format of the output file for the forces on cores.")
180 CALL section_add_subsection(section, print_key)
181 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 filename="")
189 CALL section_add_subsection(section, print_key)
190 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 filename="")
196 CALL section_add_subsection(section, print_key)
197 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 filename="")
203 CALL section_add_subsection(section, print_key)
204 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 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 default_i_val=1)
217 CALL section_add_keyword(print_key, keyword)
218 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 lone_keyword_l_val=.true.)
230 CALL section_add_keyword(print_key, keyword)
231 CALL keyword_release(keyword)
232
233 CALL section_add_subsection(section, print_key)
234 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 filename="")
242 CALL section_add_subsection(section, print_key)
243 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 filename="")
251 CALL section_add_subsection(section, print_key)
252 CALL section_release(print_key)
253
254 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 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 cpassert(ASSOCIATED(section))
271 cpassert(.NOT. ASSOCIATED(keyword))
272
273 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 "Alias name for XMOL"))
289 CALL section_add_keyword(section, keyword)
290 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 default_l_val=.false., lone_keyword_l_val=.true.)
297 CALL section_add_keyword(section, keyword)
298 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 default_l_val=.false., lone_keyword_l_val=.true.)
305 CALL section_add_keyword(section, keyword)
306 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 default_l_val=.false., lone_keyword_l_val=.true.)
312 CALL section_add_keyword(section, keyword)
313 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 "Alias name for XMOL"))
326 CALL section_add_keyword(section, keyword)
327 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_ATOM_KIND logical", &
335 default_l_val=.false., lone_keyword_l_val=.true.)
336 CALL section_add_keyword(section, keyword)
337 CALL keyword_release(keyword)
338
339 END SUBROUTINE add_format_keyword
340
341END MODULE input_cp2k_motion_print
string_utilities::s2a
Definition string_utilities.F:49
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::silent_print_level
integer, parameter, public silent_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::dump_xmol
integer, parameter, public dump_xmol
Definition input_constants.F:376
input_constants::dump_pdb
integer, parameter, public dump_pdb
Definition input_constants.F:376
input_constants::dump_atomic
integer, parameter, public dump_atomic
Definition input_constants.F:376
input_constants::dump_dcd_aligned_cell
integer, parameter, public dump_dcd_aligned_cell
Definition input_constants.F:376
input_constants::dump_dcd
integer, parameter, public dump_dcd
Definition input_constants.F:376
input_cp2k_motion_print
Definition input_cp2k_motion_print.F:13
input_cp2k_motion_print::add_format_keyword
subroutine, public add_format_keyword(keyword, section, pos, description)
creates the FORMAT keyword
Definition input_cp2k_motion_print.F:265
input_cp2k_motion_print::create_motion_print_section
subroutine, public create_motion_print_section(section)
creates the motionprint section
Definition input_cp2k_motion_print.F:52
input_cp2k_subsys
builds the subsystem section of the input
Definition input_cp2k_subsys.F:14
input_cp2k_subsys::create_structure_data_section
subroutine, public create_structure_data_section(print_key)
creates structure data section for output.. both subsys (for initialization) and motion section....
Definition input_cp2k_subsys.F:654
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102