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cp2k_shell.F
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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!> \brief Interactive shell of CP2K
10!> \note
11!> sample of a simple runner that uses the f77_interface
12!> it can be used to connect c programs, communicating through std-in/ std-out
13!>
14!> positions are in angstrom, energies in evolt
15!>
16!> commands:
17!> load filename: loads the filename, returns the env_id, or -1 in case of error
18!> natom [env_id]: returns the number of atoms in the environment env_id
19!> (defaults to the last loaded)
20!> setpos [env_id]: sets the positions of the atoms, should be followed
21!> by natom*3 (on a line) and then all the positions [angstrom]
22!> getpos [env_id]: gets the positions of the atoms, returns
23!> natom*3 (on a line) and then all the positions [angstrom]
24!> calcE [env_id]: calculate the energy and returns it (in eV)
25!> calcEF [env_id]: calculate the energy and forces and returns it,
26!> first the energy on a line (in eV), then the natom*3 (on a line)
27!> and finally all the values (in eV/angstrom)
28!> \par History
29!> 2019: Complete refactoring (Ole Schuett)
30!>
31!> \author Fawzi Mohamed
32! **************************************************************************************************
33MODULE cp2k_shell
34 USE iso_fortran_env, ONLY: iostat_end
35 USE cp2k_info, ONLY: compile_arch,&
36 compile_date,&
37 compile_host,&
38 compile_revision,&
39 cp2k_home,&
40 cp2k_version,&
41 print_cp2k_license
42 USE cp2k_runs, ONLY: run_input
43 USE cp_files, ONLY: close_file,&
44 open_file
45 USE cp_log_handling, ONLY: cp_get_default_logger,&
46 cp_logger_get_default_io_unit,&
47 cp_logger_type
48 USE f77_interface, ONLY: &
49 calc_energy_force, calc_force, create_force_env, destroy_force_env, get_cell, get_energy, &
50 get_force, get_natom, get_pos, get_stress_tensor, set_cell, set_pos
51 USE input_cp2k_read, ONLY: empty_initial_variables
52 USE input_section_types, ONLY: section_type
53 USE kinds, ONLY: default_path_length,&
54 dp
55 USE machine, ONLY: m_chdir,&
56 m_flush,&
57 m_getcwd,&
58 m_getlog,&
59 m_getpid,&
60 m_hostnm
61 USE message_passing, ONLY: mp_para_env_type
62 USE physcon, ONLY: angstrom,&
63 evolt
64 USE string_utilities, ONLY: uppercase
65#include "../base/base_uses.f90"
66
67 IMPLICIT NONE
68 PRIVATE
69
70 ! Queried by ASE. Increase version after bug-fixing or behavior changes.
71 CHARACTER(LEN=*), PARAMETER :: CP2K_SHELL_VERSION = "7.0"
72
73 TYPE cp2k_shell_type
74 REAL(dp) :: pos_fact = 1.0_dp
75 REAL(dp) :: e_fact = 1.0_dp
76 LOGICAL :: harsh = .false.
77 TYPE(mp_para_env_type), POINTER :: para_env => null()
78 CHARACTER(LEN=5) :: units = "au"
79 INTEGER :: env_id = -1
80 INTEGER :: iw = -1
81 END TYPE cp2k_shell_type
82
83 PUBLIC :: launch_cp2k_shell
84
85CONTAINS
86
87! **************************************************************************************************
88!> \brief Launch the interactive CP2K shell.
89!> \param input_declaration ...
90! **************************************************************************************************
91 SUBROUTINE launch_cp2k_shell(input_declaration)
92 TYPE(section_type), POINTER :: input_declaration
93
94 CHARACTER(LEN=default_path_length) :: arg1, arg2, cmd
95 TYPE(cp2k_shell_type) :: shell
96 TYPE(cp_logger_type), POINTER :: logger
97
98 logger => cp_get_default_logger()
99 shell%para_env => logger%para_env
100 shell%iw = cp_logger_get_default_io_unit()
101
102 DO
103 IF (.NOT. parse_next_line(shell, cmd, arg1, arg2)) EXIT
104
105 ! dispatch command
106 SELECT CASE (cmd)
107 CASE ('HELP')
108 CALL help_command(shell)
109 CASE ('INFO', 'INFORMATION', 'LICENSE')
110 CALL info_license_command(shell)
111 CASE ('VERSION')
112 CALL version_command(shell)
113 CASE ('WRITE_FILE')
114 CALL write_file_command(shell)
115 CASE ('LAST_ENV_ID')
116 CALL get_last_env_id(shell)
117 CASE ('BG_LOAD', 'BGLOAD')
118 CALL bg_load_command(shell, input_declaration, arg1)
119 CASE ('LOAD')
120 CALL load_command(shell, input_declaration, arg1, arg2)
121 CASE ('DESTROY')
122 CALL destroy_force_env_command(shell, arg1)
123 CASE ('NATOM', 'N_ATOM')
124 CALL get_natom_command(shell, arg1)
125 CASE ('SETPOS', 'SET_POS')
126 CALL set_pos_command(shell, arg1)
127 CASE ('SETPOSFILE', 'SET_POS_FILE')
128 CALL set_pos_file_command(shell, arg1, arg2)
129 CASE ('SETCELL', 'SET_CELL')
130 CALL set_cell_command(shell, arg1)
131 CASE ('GETCELL', 'GET_CELL')
132 CALL get_cell_command(shell, arg1)
133 CASE ('GETSTRESS', 'GET_STRESS')
134 CALL get_stress_command(shell, arg1)
135 CASE ('GETPOS', 'GET_POS')
136 CALL get_pos_command(shell, arg1)
137 CASE ('GETE', 'GET_E')
138 CALL get_energy_command(shell, arg1)
139 CASE ('EVALE', 'EVAL_E')
140 CALL eval_energy_command(shell, arg1)
141 CASE ('CALCE', 'CALC_E')
142 CALL calc_energy_command(shell, arg1)
143 CASE ('EVALEF', 'EVAL_EF')
144 CALL eval_energy_force_command(shell, arg1)
145 CASE ('GETF', 'GET_F')
146 CALL get_forces_command(shell, arg1)
147 CASE ('CALCEF', 'CALC_EF')
148 CALL calc_energy_forces_command(shell, arg1)
149 CASE ('RUN')
150 CALL run_command(shell, input_declaration, arg1, arg2)
151 CASE ('UNITS_EVA', 'UNITS_EV_A')
152 CALL set_units_ev_a(shell)
153 CASE ('UNITS_AU')
154 CALL set_units_au(shell)
155 CASE ('UNITS')
156 CALL get_units(shell)
157 CASE ('HARSH')
158 shell%harsh = .true.
159 CASE ('PERMISSIVE')
160 shell%harsh = .false.
161 CASE ('CD', 'CHDIR')
162 CALL set_pwd_command(shell, arg1)
163 CASE ('PWD', 'CWD')
164 CALL get_pwd_command(shell)
165 CASE ('EXIT')
166 IF (shell%iw > 0) WRITE (shell%iw, '(a)') '* EXIT'
167 EXIT
168 CASE default
169 CALL print_error('unknown command: '//cmd, shell)
170 END SELECT
171 END DO
172
173 END SUBROUTINE launch_cp2k_shell
174
175! **************************************************************************************************
176!> \brief ...
177!> \param shell ...
178!> \param cmd ...
179!> \param arg1 ...
180!> \param arg2 ...
181!> \return ...
182! **************************************************************************************************
183 FUNCTION parse_next_line(shell, cmd, arg1, arg2) RESULT(success)
184 TYPE(cp2k_shell_type) :: shell
185 CHARACTER(LEN=*), INTENT(out) :: cmd, arg1, arg2
186 LOGICAL :: success
187
188 CHARACTER(LEN=default_path_length) :: line
189 INTEGER :: i, iostat
190
191 success = .true.
192 IF (shell%iw > 0) THEN
193 WRITE (shell%iw, '("* READY")')
194 CALL m_flush(shell%iw)
195 READ (*, '(a)', iostat=iostat) line
196 IF (iostat /= 0) THEN
197 IF (iostat == iostat_end) THEN
198 WRITE (shell%iw, '(a)') '* EOF'
199 END IF
200 success = .false. ! EOF
201 END IF
202 END IF
203 CALL shell%para_env%bcast(success)
204 IF (.NOT. success) RETURN
205 CALL shell%para_env%bcast(line)
206
207 ! extract command
208 line = trim(line)
209 DO i = 1, len_trim(line)
210 IF (line(i:i) == ' ') EXIT
211 END DO
212 cmd = line(1:i)
213 CALL uppercase(cmd)
214 line = adjustl(line(i:)) ! shift
215
216 ! extract first arg
217 DO i = 1, len_trim(line)
218 IF (line(i:i) == ' ') EXIT
219 END DO
220 arg1 = line(1:i)
221 line = adjustl(line(i:)) ! shift
222
223 ! extract second arg
224 DO i = 1, len_trim(line)
225 IF (line(i:i) == ' ') EXIT
226 END DO
227 arg2 = line(1:i)
228
229 ! ignore remaining line
230 END FUNCTION parse_next_line
231
232! **************************************************************************************************
233!> \brief Falls be env_id unchagned if not provided
234!> \param str ...
235!> \param shell ...
236!> \return ...
237! **************************************************************************************************
238 FUNCTION parse_env_id(str, shell) RESULT(success)
239 CHARACTER(LEN=*), INTENT(in) :: str
240 TYPE(cp2k_shell_type) :: shell
241 LOGICAL :: success
242
243 INTEGER :: iostat
244
245 success = .true.
246 IF (len_trim(str) > 0) THEN
247 READ (str, *, iostat=iostat) shell%env_id
248 IF (iostat /= 0) THEN
249 shell%env_id = -1
250 success = .false.
251 CALL print_error("parse_env_id failed", shell)
252 END IF
253 ELSE IF (shell%env_id < 1) THEN
254 CALL print_error("last env_id not set", shell)
255 success = .false.
256 END IF
257 ! fallback: reuse last env_id
258 END FUNCTION parse_env_id
259
260! **************************************************************************************************
261!> \brief ...
262!> \param condition ...
263!> \param message ...
264!> \param shell ...
265!> \return ...
266! **************************************************************************************************
267 FUNCTION my_assert(condition, message, shell) RESULT(success)
268 LOGICAL, INTENT(in) :: condition
269 CHARACTER(LEN=*), INTENT(in) :: message
270 TYPE(cp2k_shell_type) :: shell
271 LOGICAL :: success
272
273 success = condition
274 IF (.NOT. success) THEN
275 CALL print_error(message, shell)
276 END IF
277 END FUNCTION my_assert
278
279! **************************************************************************************************
280!> \brief ...
281!> \param message ...
282!> \param shell ...
283! **************************************************************************************************
284 SUBROUTINE print_error(message, shell)
285 CHARACTER(LEN=*), INTENT(in) :: message
286 TYPE(cp2k_shell_type) :: shell
287
288 IF (shell%harsh) cpabort(message)
289
290 IF (shell%iw > 0) THEN
291 WRITE (shell%iw, '("* ERROR ",a)') message
292 END IF
293 END SUBROUTINE print_error
294
295! **************************************************************************************************
296!> \brief ...
297!> \param shell ...
298! **************************************************************************************************
299 SUBROUTINE help_command(shell)
300 TYPE(cp2k_shell_type) :: shell
301
302 IF (shell%iw > 0) THEN
303 WRITE (shell%iw, *) 'Commands'
304 WRITE (shell%iw, *) ' '
305 WRITE (shell%iw, *) ' If there is [env_id] it means that an optional env_id can be given,'
306 WRITE (shell%iw, *) ' if none is given it defaults to the last env_id loaded'
307 WRITE (shell%iw, *) ' All commands are case insensitive.'
308 WRITE (shell%iw, *) ' '
309 WRITE (shell%iw, *) ' INFO: returns some information about cp2k.'
310 WRITE (shell%iw, *) ' VERSION: returns shell version. (queried by ASE to assert features & bugfixes)'
311 WRITE (shell%iw, *) ' WRITE_FILE: Writes content to a file (allows for using ASE over ssh).'
312 WRITE (shell%iw, *) ' LOAD <inp-filename> [out-filename]: loads the filename, returns the env_id, or -1 in case of error'
313 WRITE (shell%iw, *) ' out-filename is optional and defaults to <inp-filename>.out'
314 WRITE (shell%iw, *) ' use "__STD_OUT__" for printing to the screen'
315 WRITE (shell%iw, *) ' BG_LOAD <filename>: loads the filename, without returning the env_id'
316 WRITE (shell%iw, *) ' LAST_ENV_ID: returns the env_id of the last environment loaded'
317 WRITE (shell%iw, *) ' DESTROY [env_id]: destroys the given environment (last and default env'
318 WRITE (shell%iw, *) ' might become invalid)'
319 WRITE (shell%iw, *) ' NATOM [env_id]: returns the number of atoms in the environment env_id'
320 WRITE (shell%iw, *) ' SET_POS [env_id]: sets the positions of the atoms, should be followed'
321 WRITE (shell%iw, *) ' by natom*3 (on a line) and then all the positions. Returns the max'
322 WRITE (shell%iw, *) ' change of the coordinates (useful to avoid extra calculations).'
323 WRITE (shell%iw, *) ' SET_POS_FILE <filename> [env_id]: sets the positions of the atoms from a file.'
324 WRITE (shell%iw, *) ' Returns the max change of the coordinates.'
325 WRITE (shell%iw, *) ' SET_CELL [env_id]: sets the cell, should be followed by 9 numbers'
326 WRITE (shell%iw, *) ' GET_CELL [env_id]: gets the cell vectors'
327 WRITE (shell%iw, *) ' GET_STRESS [env_id]: gets the stress tensor of the last calculation on env_id'
328 WRITE (shell%iw, *) ' GET_POS [env_id]: gets the positions of the atoms, returns'
329 WRITE (shell%iw, *) ' natom*3 (on a line) and then all the positions then "* END" '
330 WRITE (shell%iw, *) ' (alone on a line)'
331 WRITE (shell%iw, *) ' GET_E [env_id]: gets the energy of the last calculation on env_id'
332 WRITE (shell%iw, *) ' GET_F [env_id]: gets the forces on the atoms,of the last calculation on '
333 WRITE (shell%iw, *) ' env_id, if only the energy was calculated the content is undefined. Returns'
334 WRITE (shell%iw, *) ' natom*3 (on a line) and then all the forces then "* END" (alone on'
335 WRITE (shell%iw, *) ' a line)'
336 WRITE (shell%iw, *) ' CALC_E [env_id]: calculate the energy and returns it'
337 WRITE (shell%iw, *) ' EVAL_E [env_id]: calculate the energy (without returning it)'
338 WRITE (shell%iw, *) ' CALC_EF [env_id]: calculate energy and forces and returns them,'
339 WRITE (shell%iw, *) ' first the energy on a line, then the natom*3 (on a line)'
340 WRITE (shell%iw, *) ' and finally all the values and "* END" (alone on a line)'
341 WRITE (shell%iw, *) ' EVAL_EF [env_id]: calculate the energy and forces (without returning them)'
342 WRITE (shell%iw, *) ' RUN <inp-filename> <out-filename>: run the given input file'
343 WRITE (shell%iw, *) ' HARSH: stops on any error'
344 WRITE (shell%iw, *) ' PERMISSIVE: stops only on serious errors'
345 WRITE (shell%iw, *) ' UNITS: returns the units used for energy and position'
346 WRITE (shell%iw, *) ' UNITS_EV_A: sets the units to electron volt (energy) and Angstrom (positions)'
347 WRITE (shell%iw, *) ' UNITS_AU: sets the units atomic units'
348 WRITE (shell%iw, *) ' CD <dir>: change working directory'
349 WRITE (shell%iw, *) ' PWD: print working directory'
350 WRITE (shell%iw, *) ' EXIT: Quit the shell'
351 WRITE (shell%iw, *) ' HELP: writes the present help'
352 CALL m_flush(shell%iw)
353 END IF
354 END SUBROUTINE help_command
355
356! **************************************************************************************************
357!> \brief ...
358!> \param shell ...
359! **************************************************************************************************
360 SUBROUTINE info_license_command(shell)
361 TYPE(cp2k_shell_type) :: shell
362
363 CHARACTER(LEN=default_path_length) :: cwd, host_name, user_name
364 INTEGER :: pid
365
366 IF (shell%iw > 0) THEN
367 CALL m_getcwd(cwd)
368 CALL m_getpid(pid)
369 CALL m_getlog(user_name)
370 CALL m_hostnm(host_name)
371 WRITE (unit=shell%iw, fmt="(A,A)") &
372 " PROGRAM STARTED ON ", trim(host_name)
373 WRITE (unit=shell%iw, fmt="(A,A)") &
374 " PROGRAM STARTED BY ", trim(user_name)
375 WRITE (unit=shell%iw, fmt="(A,i10)") &
376 " PROGRAM PROCESS ID ", pid
377 WRITE (unit=shell%iw, fmt="(A,A)") &
378 " PROGRAM STARTED IN ", trim(cwd)
379 WRITE (unit=shell%iw, fmt="(/,T2,A,T31,A50)") &
380 "CP2K| version string: ", &
381 adjustr(trim(cp2k_version))
382 WRITE (unit=shell%iw, fmt="(T2,A,T41,A40)") &
383 "CP2K| source code revision number:", &
384 adjustr(compile_revision)
385 WRITE (unit=shell%iw, fmt="(T2,A,T41,A40)") &
386 "CP2K| is freely available from ", &
387 adjustr(trim(cp2k_home))
388 WRITE (unit=shell%iw, fmt="(T2,A,T31,A50)") &
389 "CP2K| Program compiled at", &
390 adjustr(compile_date(1:min(50, len(compile_date))))
391 WRITE (unit=shell%iw, fmt="(T2,A,T31,A50)") &
392 "CP2K| Program compiled on", &
393 adjustr(compile_host(1:min(50, len(compile_host))))
394 WRITE (unit=shell%iw, fmt="(T2,A,T31,A50)") &
395 "CP2K| Program compiled for", &
396 adjustr(compile_arch(1:min(50, len(compile_arch))))
397
398 CALL print_cp2k_license(shell%iw)
399 CALL m_flush(shell%iw)
400 END IF
401
402 END SUBROUTINE info_license_command
403
404! **************************************************************************************************
405!> \brief ...
406!> \param shell ...
407! **************************************************************************************************
408 SUBROUTINE version_command(shell)
409 TYPE(cp2k_shell_type) :: shell
410
411 IF (shell%iw > 0) THEN
412 WRITE (shell%iw, '(a,a)') "CP2K Shell Version: ", cp2k_shell_version
413 CALL m_flush(shell%iw)
414 END IF
415 END SUBROUTINE version_command
416
417! **************************************************************************************************
418!> \brief ...
419!> \param shell ...
420! **************************************************************************************************
421 SUBROUTINE write_file_command(shell)
422 TYPE(cp2k_shell_type) :: shell
423
424 CHARACTER(LEN=default_path_length) :: line, out_filename
425 INTEGER :: file_unit, i, iostat, n_lines
426
427 IF (shell%iw > 0) THEN
428 READ (*, '(a)', iostat=iostat) out_filename
429 IF (iostat /= 0) cpabort('WRITE_FILE bad filename')
430 READ (*, *, iostat=iostat) n_lines
431 IF (iostat /= 0) cpabort('WRITE_FILE bad number of lines')
432 CALL open_file(file_name=trim(out_filename), unit_number=file_unit, &
433 file_status="UNKNOWN", file_form="FORMATTED", file_action="WRITE")
434 DO i = 1, n_lines
435 READ (*, '(a)', iostat=iostat) line
436 IF (iostat /= 0) cpabort('WRITE_FILE read error')
437 WRITE (file_unit, '(a)', iostat=iostat) trim(line)
438 IF (iostat /= 0) cpabort('WRITE_FILE write error')
439 END DO
440 READ (*, '(a)', iostat=iostat) line
441 IF (iostat /= 0) cpabort('WRITE_FILE read error')
442 IF (trim(line) /= "*END") cpabort('WRITE_FILE bad end delimiter')
443 CALL close_file(unit_number=file_unit)
444 END IF
445 END SUBROUTINE write_file_command
446
447! **************************************************************************************************
448!> \brief ...
449!> \param shell ...
450! **************************************************************************************************
451 SUBROUTINE get_last_env_id(shell)
452 TYPE(cp2k_shell_type) :: shell
453
454 IF (shell%iw > 0) THEN
455 WRITE (shell%iw, '(i10)') shell%env_id
456 CALL m_flush(shell%iw)
457 END IF
458 END SUBROUTINE get_last_env_id
459
460! **************************************************************************************************
461!> \brief ...
462!> \param shell ...
463!> \param input_declaration ...
464!> \param arg1 ...
465! **************************************************************************************************
466 SUBROUTINE bg_load_command(shell, input_declaration, arg1)
467 TYPE(cp2k_shell_type) :: shell
468 TYPE(section_type), POINTER :: input_declaration
469 CHARACTER(LEN=*) :: arg1
470
471 INTEGER :: ierr
472
473 IF (.NOT. my_assert(len_trim(arg1) > 0, "file argument missing", shell)) RETURN
474 CALL create_force_env(new_env_id=shell%env_id, &
475 input_declaration=input_declaration, &
476 input_path=trim(arg1), &
477 output_path=trim(arg1)//'.out', &
478 owns_out_unit=.true., ierr=ierr)
479 IF (ierr /= 0) THEN
480 shell%env_id = -1
481 CALL print_error("create_force_env failed", shell)
482 END IF
483 END SUBROUTINE bg_load_command
484
485! **************************************************************************************************
486!> \brief ...
487!> \param shell ...
488!> \param input_declaration ...
489!> \param arg1 ...
490!> \param arg2 ...
491! **************************************************************************************************
492 SUBROUTINE load_command(shell, input_declaration, arg1, arg2)
493 TYPE(cp2k_shell_type) :: shell
494 TYPE(section_type), POINTER :: input_declaration
495 CHARACTER(LEN=*), INTENT(IN) :: arg1, arg2
496
497 CHARACTER(LEN=default_path_length) :: inp_filename, out_filename
498 INTEGER :: ierr
499
500 IF (.NOT. my_assert(len_trim(arg1) > 0, "file argument missing", shell)) RETURN
501 inp_filename = arg1
502 out_filename = trim(inp_filename)//'.out'
503 IF (len_trim(arg2) > 0) out_filename = arg2
504 CALL create_force_env(new_env_id=shell%env_id, &
505 input_declaration=input_declaration, &
506 input_path=inp_filename, &
507 output_path=out_filename, &
508 owns_out_unit=.true., ierr=ierr)
509 IF (ierr /= 0) THEN
510 shell%env_id = -1
511 CALL print_error("create_force_env failed", shell)
512 ELSE IF (shell%iw > 0) THEN
513 WRITE (shell%iw, '(i10)') shell%env_id
514 CALL m_flush(shell%iw)
515 END IF
516 END SUBROUTINE load_command
517
518! **************************************************************************************************
519!> \brief ...
520!> \param shell ...
521!> \param arg1 ...
522! **************************************************************************************************
523 SUBROUTINE destroy_force_env_command(shell, arg1)
524 TYPE(cp2k_shell_type) :: shell
525 CHARACTER(LEN=*), INTENT(IN) :: arg1
526
527 INTEGER :: ierr
528
529 IF (.NOT. parse_env_id(arg1, shell)) RETURN
530 CALL destroy_force_env(shell%env_id, ierr)
531 shell%env_id = -1
532 IF (ierr /= 0) CALL print_error('destroy_force_env failed', shell)
533 END SUBROUTINE destroy_force_env_command
534
535! **************************************************************************************************
536!> \brief ...
537!> \param shell ...
538!> \param arg1 ...
539! **************************************************************************************************
540 SUBROUTINE get_natom_command(shell, arg1)
541 TYPE(cp2k_shell_type) :: shell
542 CHARACTER(LEN=*), INTENT(IN) :: arg1
543
544 INTEGER :: ierr, iostat, n_atom
545
546 IF (.NOT. parse_env_id(arg1, shell)) RETURN
547 CALL get_natom(shell%env_id, n_atom, ierr)
548 IF (.NOT. my_assert(ierr == 0, 'get_natom failed', shell)) RETURN
549 IF (shell%iw > 0) THEN
550 WRITE (shell%iw, '(i10)', iostat=iostat) n_atom
551 CALL m_flush(shell%iw)
552 END IF
553 END SUBROUTINE get_natom_command
554
555! **************************************************************************************************
556!> \brief ...
557!> \param shell ...
558!> \param arg1 ...
559! **************************************************************************************************
560 SUBROUTINE set_pos_command(shell, arg1)
561 TYPE(cp2k_shell_type) :: shell
562 CHARACTER(LEN=*), INTENT(IN) :: arg1
563
564 CHARACTER(LEN=default_path_length) :: line
565 INTEGER :: ierr, iostat, n_atom
566 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: pos
567
568 IF (.NOT. parse_env_id(arg1, shell)) RETURN
569 CALL get_natom(shell%env_id, n_atom, ierr)
570 IF (.NOT. my_assert(ierr == 0, 'get_natom failed', shell)) RETURN
571 ALLOCATE (pos(3*n_atom))
572 IF (shell%iw > 0) THEN
573 READ (*, *, iostat=iostat) n_atom
574 IF (.NOT. my_assert(iostat == 0, 'setpos read n_atom failed', shell)) RETURN
575 IF (.NOT. my_assert(n_atom == SIZE(pos), 'setpos invalid number of atoms', shell)) RETURN
576 READ (*, *, iostat=iostat) pos
577 IF (.NOT. my_assert(iostat == 0, 'setpos read coords failed', shell)) RETURN
578 pos(:) = pos(:)/shell%pos_fact
579 READ (*, '(a)', iostat=iostat) line
580 IF (.NOT. my_assert(iostat == 0, 'setpos read END failed', shell)) RETURN
581 CALL uppercase(line)
582 IF (.NOT. my_assert(trim(line) == '*END', 'missing *END', shell)) RETURN
583 END IF
584
585 CALL send_pos_updates(shell, n_atom, pos)
586 DEALLOCATE (pos)
587 END SUBROUTINE set_pos_command
588
589! **************************************************************************************************
590!> \brief Set the positions based on coordinates in a file
591!> \param shell ...
592!> \param arg1 Filename
593!> \param arg2 Environment ID
594! **************************************************************************************************
595 SUBROUTINE set_pos_file_command(shell, arg1, arg2)
596 TYPE(cp2k_shell_type) :: shell
597 CHARACTER(LEN=*), INTENT(IN) :: arg1, arg2
598
599 INTEGER :: file_unit, ierr, iostat, n_atom
600 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: pos
601
602 IF (.NOT. parse_env_id(arg2, shell)) RETURN
603 CALL get_natom(shell%env_id, n_atom, ierr)
604 IF (.NOT. my_assert(ierr == 0, 'get_natom failed', shell)) RETURN
605 ALLOCATE (pos(3*n_atom))
606
607 IF (shell%iw > 0) THEN
608 CALL open_file(file_name=trim(arg1), unit_number=file_unit, &
609 file_status="OLD", file_form="FORMATTED", file_action="READ")
610 READ (file_unit, *, iostat=iostat) n_atom
611 IF (.NOT. my_assert(iostat == 0, 'setpos read n_atom failed', shell)) RETURN
612 IF (.NOT. my_assert(n_atom == SIZE(pos), 'setpos invalid number of atoms', shell)) RETURN
613 READ (file_unit, *, iostat=iostat) pos
614 IF (.NOT. my_assert(iostat == 0, 'setpos read coords failed', shell)) RETURN
615 pos(:) = pos(:)/shell%pos_fact
616 CALL close_file(unit_number=file_unit)
617 END IF
618
619 CALL send_pos_updates(shell, n_atom, pos)
620 DEALLOCATE (pos)
621 END SUBROUTINE set_pos_file_command
622
623! **************************************************************************************************
624!> \brief Update the positions for an environment
625!> \param shell Shell on on which to write the maximum change in coordinates
626!> \param n_atom Number of atoms in the target environment
627!> \param pos Positions of the new argument
628! **************************************************************************************************
629 SUBROUTINE send_pos_updates(shell, n_atom, pos)
630 TYPE(cp2k_shell_type) :: shell
631 INTEGER :: n_atom
632 REAL(kind=dp), DIMENSION(:) :: pos
633
634 INTEGER :: i, ierr
635 REAL(kind=dp) :: max_change
636 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: old_pos
637
638 ! Get the current positions
639 ALLOCATE (old_pos(3*n_atom))
640 CALL shell%para_env%bcast(pos)
641 CALL get_pos(shell%env_id, old_pos, n_el=3*n_atom, ierr=ierr)
642 IF (.NOT. my_assert(ierr == 0, 'get_pos error', shell)) RETURN
643
644 ! Set, measure the change, print do to shell
645 CALL set_pos(shell%env_id, new_pos=pos, n_el=3*n_atom, ierr=ierr)
646 IF (.NOT. my_assert(ierr == 0, 'set_pos error', shell)) RETURN
647 max_change = 0.0_dp
648 DO i = 1, SIZE(pos)
649 max_change = max(max_change, abs(pos(i) - old_pos(i)))
650 END DO
651 DEALLOCATE (old_pos)
652 IF (shell%iw > 0) THEN
653 WRITE (shell%iw, '(ES22.13)') max_change*shell%pos_fact
654 CALL m_flush(shell%iw)
655 END IF
656 END SUBROUTINE send_pos_updates
657
658! **************************************************************************************************
659!> \brief ...
660!> \param shell ...
661!> \param arg1 ...
662! **************************************************************************************************
663 SUBROUTINE set_cell_command(shell, arg1)
664 TYPE(cp2k_shell_type) :: shell
665 CHARACTER(LEN=*), INTENT(IN) :: arg1
666
667 INTEGER :: ierr, iostat
668 REAL(kind=dp), DIMENSION(3, 3) :: cell
669
670 IF (.NOT. parse_env_id(arg1, shell)) RETURN
671 IF (shell%iw > 0) THEN
672 READ (*, *, iostat=iostat) cell
673 IF (.NOT. my_assert(iostat == 0, 'setcell read failed', shell)) RETURN
674 cell(:, :) = cell(:, :)/shell%pos_fact
675 END IF
676 CALL shell%para_env%bcast(cell)
677 CALL set_cell(shell%env_id, new_cell=cell, ierr=ierr)
678 IF (.NOT. my_assert(ierr == 0, 'set_cell failed', shell)) RETURN
679 END SUBROUTINE set_cell_command
680
681! **************************************************************************************************
682!> \brief ...
683!> \param shell ...
684!> \param arg1 ...
685! **************************************************************************************************
686 SUBROUTINE get_cell_command(shell, arg1)
687 TYPE(cp2k_shell_type) :: shell
688 CHARACTER(LEN=*), INTENT(IN) :: arg1
689
690 INTEGER :: ierr
691 REAL(kind=dp), DIMENSION(3, 3) :: cell
692
693 IF (.NOT. parse_env_id(arg1, shell)) RETURN
694 CALL get_cell(shell%env_id, cell=cell, ierr=ierr)
695 IF (.NOT. my_assert(ierr == 0, 'get_cell failed', shell)) RETURN
696 cell(:, :) = cell(:, :)*shell%pos_fact
697 IF (shell%iw > 0) THEN
698 WRITE (shell%iw, '(9ES22.13)') cell
699 CALL m_flush(shell%iw)
700 END IF
701 END SUBROUTINE get_cell_command
702
703! **************************************************************************************************
704!> \brief ...
705!> \param shell ...
706!> \param arg1 ...
707! **************************************************************************************************
708 SUBROUTINE get_stress_command(shell, arg1)
709 TYPE(cp2k_shell_type) :: shell
710 CHARACTER(LEN=*), INTENT(IN) :: arg1
711
712 INTEGER :: ierr
713 REAL(kind=dp), DIMENSION(3, 3) :: stress_tensor
714
715 IF (.NOT. parse_env_id(arg1, shell)) RETURN
716 CALL get_stress_tensor(shell%env_id, stress_tensor=stress_tensor, ierr=ierr)
717 IF (.NOT. my_assert(ierr == 0, 'get_stress_tensor failed', shell)) RETURN
718 stress_tensor(:, :) = stress_tensor(:, :)*(shell%e_fact/shell%pos_fact**3)
719 IF (shell%iw > 0) THEN
720 WRITE (shell%iw, '(9ES22.13)') stress_tensor
721 CALL m_flush(shell%iw)
722 END IF
723 END SUBROUTINE get_stress_command
724
725! **************************************************************************************************
726!> \brief ...
727!> \param shell ...
728!> \param arg1 ...
729! **************************************************************************************************
730 SUBROUTINE get_pos_command(shell, arg1)
731 TYPE(cp2k_shell_type) :: shell
732 CHARACTER(LEN=*), INTENT(IN) :: arg1
733
734 INTEGER :: ierr, n_atom
735 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: pos
736
737 IF (.NOT. parse_env_id(arg1, shell)) RETURN
738 CALL get_natom(shell%env_id, n_atom, ierr)
739 IF (.NOT. my_assert(ierr == 0, 'get_natom failed', shell)) RETURN
740 ALLOCATE (pos(3*n_atom))
741 CALL get_pos(shell%env_id, pos=pos, n_el=3*n_atom, ierr=ierr)
742 IF (.NOT. my_assert(ierr == 0, 'get_pos failed', shell)) RETURN
743 IF (shell%iw > 0) THEN
744 WRITE (shell%iw, '(i10)') 3*n_atom
745 WRITE (shell%iw, '(3ES22.13)') pos(:)*shell%pos_fact
746 WRITE (shell%iw, '(a)') "* END"
747 CALL m_flush(shell%iw)
748 END IF
749 DEALLOCATE (pos)
750 END SUBROUTINE get_pos_command
751
752! **************************************************************************************************
753!> \brief ...
754!> \param shell ...
755!> \param arg1 ...
756! **************************************************************************************************
757 SUBROUTINE get_energy_command(shell, arg1)
758 TYPE(cp2k_shell_type) :: shell
759 CHARACTER(LEN=*), INTENT(IN) :: arg1
760
761 INTEGER :: ierr
762 REAL(kind=dp) :: e_pot
763
764 IF (.NOT. parse_env_id(arg1, shell)) RETURN
765 CALL get_energy(shell%env_id, e_pot, ierr)
766 IF (.NOT. my_assert(ierr == 0, 'get_energy failed', shell)) RETURN
767 IF (shell%iw > 0) THEN
768 WRITE (shell%iw, '(ES22.13)') e_pot*shell%e_fact
769 CALL m_flush(shell%iw)
770 END IF
771 END SUBROUTINE get_energy_command
772
773! **************************************************************************************************
774!> \brief ...
775!> \param shell ...
776!> \param arg1 ...
777! **************************************************************************************************
778 SUBROUTINE eval_energy_command(shell, arg1)
779 TYPE(cp2k_shell_type) :: shell
780 CHARACTER(LEN=*), INTENT(IN) :: arg1
781
782 INTEGER :: ierr
783
784 IF (.NOT. parse_env_id(arg1, shell)) RETURN
785 CALL calc_energy_force(shell%env_id, calc_force=.false., ierr=ierr)
786 IF (ierr /= 0) CALL print_error('calc_energy_force failed', shell)
787 END SUBROUTINE eval_energy_command
788
789! **************************************************************************************************
790!> \brief ...
791!> \param shell ...
792!> \param arg1 ...
793! **************************************************************************************************
794 SUBROUTINE calc_energy_command(shell, arg1)
795 TYPE(cp2k_shell_type) :: shell
796 CHARACTER(LEN=*), INTENT(IN) :: arg1
797
798 INTEGER :: ierr
799 REAL(kind=dp) :: e_pot
800
801 IF (.NOT. parse_env_id(arg1, shell)) RETURN
802 CALL calc_energy_force(shell%env_id, calc_force=.false., ierr=ierr)
803 IF (.NOT. my_assert(ierr == 0, 'calc_energy_force failed', shell)) RETURN
804 CALL get_energy(shell%env_id, e_pot, ierr)
805 IF (.NOT. my_assert(ierr == 0, 'get_energy failed', shell)) RETURN
806 IF (shell%iw > 0) THEN
807 WRITE (shell%iw, '(ES22.13)') e_pot*shell%e_fact
808 CALL m_flush(shell%iw)
809 END IF
810 END SUBROUTINE calc_energy_command
811
812! **************************************************************************************************
813!> \brief ...
814!> \param shell ...
815!> \param arg1 ...
816! **************************************************************************************************
817 SUBROUTINE eval_energy_force_command(shell, arg1)
818 TYPE(cp2k_shell_type) :: shell
819 CHARACTER(LEN=*), INTENT(IN) :: arg1
820
821 INTEGER :: ierr
822
823 IF (.NOT. parse_env_id(arg1, shell)) RETURN
824 CALL calc_energy_force(shell%env_id, calc_force=.true., ierr=ierr)
825 IF (ierr /= 0) CALL print_error('calc_energy_force failed', shell)
826 END SUBROUTINE eval_energy_force_command
827
828! **************************************************************************************************
829!> \brief ...
830!> \param shell ...
831!> \param arg1 ...
832! **************************************************************************************************
833 SUBROUTINE get_forces_command(shell, arg1)
834 TYPE(cp2k_shell_type) :: shell
835 CHARACTER(LEN=*), INTENT(IN) :: arg1
836
837 INTEGER :: ierr, n_atom
838 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: forces
839
840 IF (.NOT. parse_env_id(arg1, shell)) RETURN
841 CALL get_natom(shell%env_id, n_atom, ierr)
842 IF (.NOT. my_assert(ierr == 0, 'get_natom failed', shell)) RETURN
843 ALLOCATE (forces(3*n_atom))
844 CALL get_force(shell%env_id, frc=forces, n_el=3*n_atom, ierr=ierr)
845 IF (.NOT. my_assert(ierr == 0, 'get_force failed', shell)) RETURN
846 forces(:) = forces(:)*(shell%e_fact/shell%pos_fact)
847 IF (shell%iw > 0) THEN
848 WRITE (shell%iw, '(i10)') 3*n_atom
849 WRITE (shell%iw, '(3ES22.13)') forces
850 WRITE (shell%iw, '("* END")')
851 CALL m_flush(shell%iw)
852 END IF
853 DEALLOCATE (forces)
854 END SUBROUTINE get_forces_command
855
856! **************************************************************************************************
857!> \brief ...
858!> \param shell ...
859!> \param arg1 ...
860! **************************************************************************************************
861 SUBROUTINE calc_energy_forces_command(shell, arg1)
862 TYPE(cp2k_shell_type) :: shell
863 CHARACTER(LEN=*), INTENT(IN) :: arg1
864
865 INTEGER :: ierr, n_atom
866 REAL(kind=dp) :: e_pot
867 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: forces
868
869 IF (.NOT. parse_env_id(arg1, shell)) RETURN
870 CALL calc_energy_force(shell%env_id, calc_force=.true., ierr=ierr)
871 IF (.NOT. my_assert(ierr == 0, 'calc_energy_force failed', shell)) RETURN
872 CALL get_energy(shell%env_id, e_pot, ierr)
873 IF (.NOT. my_assert(ierr == 0, 'get_energy failed', shell)) RETURN
874 CALL get_natom(shell%env_id, n_atom, ierr)
875 IF (.NOT. my_assert(ierr == 0, 'get_natom failed', shell)) RETURN
876 ALLOCATE (forces(3*n_atom))
877 CALL get_force(shell%env_id, frc=forces, n_el=3*n_atom, ierr=ierr)
878 IF (.NOT. my_assert(ierr == 0, 'get_energy failed', shell)) RETURN
879 IF (shell%iw > 0) THEN
880 WRITE (shell%iw, '(ES22.13)') e_pot*shell%e_fact
881 WRITE (shell%iw, '(i10)') 3*n_atom
882 WRITE (shell%iw, '(3ES22.13)') forces*(shell%e_fact/shell%pos_fact)
883 WRITE (shell%iw, '("* END")')
884 CALL m_flush(shell%iw)
885 END IF
886 DEALLOCATE (forces)
887 END SUBROUTINE calc_energy_forces_command
888
889! **************************************************************************************************
890!> \brief ...
891!> \param shell ...
892!> \param input_declaration ...
893!> \param arg1 ...
894!> \param arg2 ...
895! **************************************************************************************************
896 SUBROUTINE run_command(shell, input_declaration, arg1, arg2)
897 TYPE(cp2k_shell_type) :: shell
898 TYPE(section_type), POINTER :: input_declaration
899 CHARACTER(LEN=*), INTENT(IN) :: arg1, arg2
900
901 IF (.NOT. my_assert(len_trim(arg1) > 0, "input-file argument missing", shell)) RETURN
902 IF (.NOT. my_assert(len_trim(arg2) > 0, "input-file argument missing", shell)) RETURN
903 CALL run_input(input_declaration, arg1, arg2, empty_initial_variables)
904 END SUBROUTINE run_command
905
906! **************************************************************************************************
907!> \brief ...
908!> \param shell ...
909! **************************************************************************************************
910 SUBROUTINE set_units_ev_a(shell)
911 TYPE(cp2k_shell_type) :: shell
912
913 shell%e_fact = evolt
914 shell%pos_fact = angstrom
915 shell%units = 'eV_A'
916 END SUBROUTINE set_units_ev_a
917
918! **************************************************************************************************
919!> \brief ...
920!> \param shell ...
921! **************************************************************************************************
922 SUBROUTINE set_units_au(shell)
923 TYPE(cp2k_shell_type) :: shell
924
925 shell%e_fact = 1.0_dp
926 shell%pos_fact = 1.0_dp
927 shell%units = 'au'
928 END SUBROUTINE set_units_au
929
930! **************************************************************************************************
931!> \brief ...
932!> \param shell ...
933! **************************************************************************************************
934 SUBROUTINE get_units(shell)
935 TYPE(cp2k_shell_type) :: shell
936
937 IF (shell%iw > 0) THEN
938 WRITE (shell%iw, '(a)') trim(shell%units)
939 CALL m_flush(shell%iw)
940 END IF
941 END SUBROUTINE get_units
942
943! **************************************************************************************************
944!> \brief ...
945!> \param shell ...
946!> \param arg1 ...
947! **************************************************************************************************
948 SUBROUTINE set_pwd_command(shell, arg1)
949 TYPE(cp2k_shell_type) :: shell
950 CHARACTER(LEN=*), INTENT(IN) :: arg1
951
952 INTEGER :: ierr
953
954 IF (.NOT. my_assert(len_trim(arg1) > 0, 'missing directory', shell)) RETURN
955 CALL m_chdir(arg1, ierr)
956 IF (ierr /= 0) CALL print_error('changing directory failed', shell)
957 END SUBROUTINE set_pwd_command
958
959! **************************************************************************************************
960!> \brief ...
961!> \param shell ...
962! **************************************************************************************************
963 SUBROUTINE get_pwd_command(shell)
964 TYPE(cp2k_shell_type) :: shell
965
966 CHARACTER(LEN=default_path_length) :: cwd
967
968 IF (shell%iw > 0) THEN
969 CALL m_getcwd(cwd)
970 WRITE (shell%iw, '(a)') trim(cwd)
971 END IF
972 END SUBROUTINE get_pwd_command
973
974END MODULE cp2k_shell
parse_next_line
static void parse_next_line(const char key[], FILE *fp, const char format[], const int nargs,...)
Parses next line from file, expecting it to match "${key} ${format}".
Definition grid_replay.c:42
cp2k_info
some minimal info about CP2K, including its version and license
Definition cp2k_info.F:16
cp2k_info::cp2k_home
character(len= *), parameter, public cp2k_home
Definition cp2k_info.F:43
cp2k_info::compile_host
character(len= *), parameter, public compile_host
Definition cp2k_info.F:61
cp2k_info::compile_arch
character(len= *), parameter, public compile_arch
Definition cp2k_info.F:49
cp2k_info::print_cp2k_license
subroutine, public print_cp2k_license(iunit)
...
Definition cp2k_info.F:281
cp2k_info::compile_revision
character(len= *), parameter, public compile_revision
Definition cp2k_info.F:37
cp2k_info::compile_date
character(len= *), parameter, public compile_date
Definition cp2k_info.F:55
cp2k_info::cp2k_version
character(len= *), parameter, public cp2k_version
Definition cp2k_info.F:41
cp2k_runs
Definition cp2k_runs.F:9
cp2k_runs::run_input
subroutine, public run_input(input_declaration, input_file_path, output_file_path, initial_variables, mpi_comm)
runs the given input
Definition cp2k_runs.F:958
cp2k_shell
Interactive shell of CP2K.
Definition cp2k_shell.F:33
cp2k_shell::launch_cp2k_shell
subroutine, public launch_cp2k_shell(input_declaration)
Launch the interactive CP2K shell.
Definition cp2k_shell.F:92
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:119
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
f77_interface
interface to use cp2k as library
Definition f77_interface.F:20
f77_interface::destroy_force_env
recursive subroutine, public destroy_force_env(env_id, ierr, q_finalize)
deallocates the force_env with the given id
Definition f77_interface.F:952
f77_interface::get_natom
subroutine, public get_natom(env_id, n_atom, ierr)
returns the number of atoms in the given force env
Definition f77_interface.F:997
f77_interface::get_cell
subroutine, public get_cell(env_id, cell, per, ierr)
gets a cell
Definition f77_interface.F:1043
f77_interface::calc_energy_force
recursive subroutine, public calc_energy_force(env_id, calc_force, ierr)
updates the energy and the forces of given force_env
Definition f77_interface.F:1333
f77_interface::get_energy
subroutine, public get_energy(env_id, e_pot, ierr)
returns the energy of the last configuration calculated
Definition f77_interface.F:1358
f77_interface::get_pos
subroutine, public get_pos(env_id, pos, n_el, ierr)
gets the positions of the particles
Definition f77_interface.F:1202
f77_interface::create_force_env
recursive subroutine, public create_force_env(new_env_id, input_declaration, input_path, output_path, mpi_comm, output_unit, owns_out_unit, input, ierr, work_dir, initial_variables)
creates a new force environment using the given input, and writing the output to the given output uni...
Definition f77_interface.F:566
f77_interface::set_cell
subroutine, public set_cell(env_id, new_cell, ierr)
sets a new cell
Definition f77_interface.F:1248
f77_interface::set_pos
subroutine, public set_pos(env_id, new_pos, n_el, ierr)
sets the positions of the particles
Definition f77_interface.F:1280
f77_interface::get_stress_tensor
subroutine, public get_stress_tensor(env_id, stress_tensor, ierr)
gets the stress tensor
Definition f77_interface.F:1169
f77_interface::get_force
subroutine, public get_force(env_id, frc, n_el, ierr)
gets the forces of the particles
Definition f77_interface.F:1147
f77_interface::calc_force
recursive subroutine, public calc_force(env_id, pos, n_el_pos, e_pot, force, n_el_force, ierr)
returns the energy of the configuration given by the positions passed as argument
Definition f77_interface.F:1415
input_cp2k_read
parse cp2k input files
Definition input_cp2k_read.F:15
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_getpid
subroutine, public m_getpid(pid)
...
Definition machine.F:555
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:106
machine::m_getcwd
subroutine, public m_getcwd(curdir)
...
Definition machine.F:507
machine::m_chdir
subroutine, public m_chdir(dir, ierror)
...
Definition machine.F:536
machine::m_getlog
subroutine, public m_getlog(user)
...
Definition machine.F:632
machine::m_hostnm
subroutine, public m_hostnm(hname)
...
Definition machine.F:474
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3361
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763