1!--------------------------------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 - 2020 CP2K developers group ! 4!--------------------------------------------------------------------------------------------------! 5 6! ************************************************************************************************** 7!> \brief Handles all functions related to the CELL 8!> \par History 9!> 11.2008 Teodoro Laino [tlaino] - deeply cleaning cell_type from units 10!> 10.2014 Moved many routines to cell_types.F. 11!> \author Matthias KracK (16.01.2002, based on a earlier version of CJM, JGH) 12! ************************************************************************************************** 13MODULE cell_methods 14 USE cell_types, ONLY: & 15 cell_clone, cell_create, cell_release, cell_sym_none, cell_type, get_cell, init_cell, & 16 set_cell_param, use_perd_none, use_perd_x, use_perd_xy, use_perd_xyz, use_perd_xz, & 17 use_perd_y, use_perd_yz, use_perd_z 18 USE cp_log_handling, ONLY: cp_get_default_logger,& 19 cp_logger_type 20 USE cp_output_handling, ONLY: cp_print_key_finished_output,& 21 cp_print_key_unit_nr 22 USE cp_para_types, ONLY: cp_para_env_type 23 USE cp_parser_methods, ONLY: parser_get_next_line,& 24 parser_get_object,& 25 parser_search_string 26 USE cp_parser_types, ONLY: cp_parser_type,& 27 parser_create,& 28 parser_release 29 USE cp_units, ONLY: cp_unit_from_cp2k,& 30 cp_unit_to_cp2k 31 USE input_constants, ONLY: do_cell_cif,& 32 do_cell_cp2k,& 33 do_cell_xsc 34 USE input_cp2k_subsys, ONLY: create_cell_section 35 USE input_enumeration_types, ONLY: enum_i2c,& 36 enumeration_type 37 USE input_keyword_types, ONLY: keyword_get,& 38 keyword_type 39 USE input_section_types, ONLY: & 40 section_get_keyword, section_release, section_type, section_vals_get, & 41 section_vals_get_subs_vals, section_vals_type, section_vals_val_get, section_vals_val_set, & 42 section_vals_val_unset 43 USE kinds, ONLY: default_path_length,& 44 default_string_length,& 45 dp 46 USE mathconstants, ONLY: degree 47 USE mathlib, ONLY: angle 48#include "./base/base_uses.f90" 49 50 IMPLICIT NONE 51 52 PRIVATE 53 54 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_methods' 55 56 ! Public subroutines 57 PUBLIC :: read_cell, read_cell_cif, write_cell 58 59CONTAINS 60 61! ************************************************************************************************** 62!> \brief ... 63!> \param cell ... 64!> \param cell_ref ... 65!> \param use_ref_cell ... 66!> \param cell_section ... 67!> \param check_for_ref ... 68!> \param para_env ... 69!> \par History 70!> 03.2005 created [teo] 71!> \author Teodoro Laino 72! ************************************************************************************************** 73 RECURSIVE SUBROUTINE read_cell(cell, cell_ref, use_ref_cell, cell_section, & 74 check_for_ref, para_env) 75 TYPE(cell_type), POINTER :: cell, cell_ref 76 LOGICAL, INTENT(OUT), OPTIONAL :: use_ref_cell 77 TYPE(section_vals_type), OPTIONAL, POINTER :: cell_section 78 LOGICAL, INTENT(IN), OPTIONAL :: check_for_ref 79 TYPE(cp_para_env_type), POINTER :: para_env 80 81 CHARACTER(len=*), PARAMETER :: routineN = 'read_cell', routineP = moduleN//':'//routineN 82 83 INTEGER :: my_per 84 INTEGER, DIMENSION(:), POINTER :: multiple_unit_cell 85 LOGICAL :: cell_read_a, cell_read_abc, cell_read_b, & 86 cell_read_c, cell_read_file, check, & 87 my_check 88 REAL(KIND=dp), DIMENSION(:), POINTER :: cell_angles, cell_par 89 TYPE(section_vals_type), POINTER :: cell_ref_section 90 91 my_check = .TRUE. 92 NULLIFY (cell_ref_section, cell_par, multiple_unit_cell) 93 IF (.NOT. ASSOCIATED(cell)) CALL cell_create(cell) 94 IF (.NOT. ASSOCIATED(cell_ref)) CALL cell_create(cell_ref) 95 IF (PRESENT(check_for_ref)) my_check = check_for_ref 96 97 cell%deth = 0.0_dp 98 cell%orthorhombic = .FALSE. 99 cell%perd(:) = 1 100 cell%symmetry_id = cell_sym_none 101 cell%hmat(:, :) = 0.0_dp 102 cell%h_inv(:, :) = 0.0_dp 103 cell_read_file = .FALSE. 104 cell_read_a = .FALSE. 105 cell_read_b = .FALSE. 106 cell_read_c = .FALSE. 107 ! Trying to read cell info from file 108 CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", explicit=cell_read_file) 109 IF (cell_read_file) CALL read_cell_from_external_file(cell_section, para_env) 110 111 ! Trying to read cell info from the separate A, B, C vectors 112 ! If cell information is provided through file A,B,C contain the file information.. 113 ! a print warning is shown on screen.. 114 CALL section_vals_val_get(cell_section, "A", explicit=cell_read_a) 115 IF (cell_read_a) THEN 116 CALL section_vals_val_get(cell_section, "A", r_vals=cell_par) 117 cell%hmat(:, 1) = cell_par(:) 118 END IF 119 CALL section_vals_val_get(cell_section, "B", explicit=cell_read_b) 120 IF (cell_read_b) THEN 121 CALL section_vals_val_get(cell_section, "B", r_vals=cell_par) 122 cell%hmat(:, 2) = cell_par(:) 123 END IF 124 CALL section_vals_val_get(cell_section, "C", explicit=cell_read_c) 125 IF (cell_read_c) THEN 126 CALL section_vals_val_get(cell_section, "C", r_vals=cell_par) 127 cell%hmat(:, 3) = cell_par(:) 128 END IF 129 check = ((cell_read_a .EQV. cell_read_b) .AND. (cell_read_b .EQV. cell_read_c)) 130 IF (.NOT. check) & 131 CALL cp_warn(__LOCATION__, & 132 "Cell Information provided through vectors A, B and C. Not all three "// & 133 "vectors were provided! Cell setup may be incomplete!") 134 135 ! Very last option.. Trying to read cell info from ABC keyword 136 CALL section_vals_val_get(cell_section, "ABC", explicit=cell_read_abc) 137 IF (cell_read_abc) THEN 138 check = (cell_read_a .OR. cell_read_b .OR. cell_read_c) 139 IF (check) & 140 CALL cp_warn(__LOCATION__, & 141 "Cell Information provided through vectors A, B and C in conjunction with ABC."// & 142 " The definition of the ABC keyword will override the one provided by A,B and C.") 143 cell%hmat = 0.0_dp 144 CALL section_vals_val_get(cell_section, "ABC", r_vals=cell_par) 145 CALL section_vals_val_get(cell_section, "ALPHA_BETA_GAMMA", r_vals=cell_angles) 146 CALL set_cell_param(cell, cell_par, cell_angles, do_init_cell=.FALSE.) 147 END IF 148 149 ! Multiple unit cell 150 CALL section_vals_val_get(cell_section, "MULTIPLE_UNIT_CELL", i_vals=multiple_unit_cell) 151 IF (ANY(multiple_unit_cell /= 1)) CALL set_multiple_unit_cell(cell, multiple_unit_cell) 152 153 CALL section_vals_val_get(cell_section, "PERIODIC", i_val=my_per) 154 SELECT CASE (my_per) 155 CASE (use_perd_x) 156 cell%perd = (/1, 0, 0/) 157 CASE (use_perd_y) 158 cell%perd = (/0, 1, 0/) 159 CASE (use_perd_z) 160 cell%perd = (/0, 0, 1/) 161 CASE (use_perd_xy) 162 cell%perd = (/1, 1, 0/) 163 CASE (use_perd_xz) 164 cell%perd = (/1, 0, 1/) 165 CASE (use_perd_yz) 166 cell%perd = (/0, 1, 1/) 167 CASE (use_perd_xyz) 168 cell%perd = (/1, 1, 1/) 169 CASE (use_perd_none) 170 cell%perd = (/0, 0, 0/) 171 CASE DEFAULT 172 CPABORT("") 173 END SELECT 174 175 ! Load requested cell symmetry 176 CALL section_vals_val_get(cell_section, "SYMMETRY", i_val=cell%symmetry_id) 177 178 ! Initialize cell 179 CALL init_cell(cell) 180 181 IF (.NOT. my_check) RETURN 182 cell_ref_section => section_vals_get_subs_vals(cell_section, & 183 "CELL_REF") 184 IF (parsed_cp2k_input(cell_ref_section, check_this_section=.TRUE.)) THEN 185 IF (PRESENT(use_ref_cell)) use_ref_cell = .TRUE. 186 CALL read_cell(cell_ref, cell_ref, use_ref_cell, cell_section=cell_ref_section, & 187 check_for_ref=.FALSE., para_env=para_env) 188 ELSE 189 CALL cell_clone(cell, cell_ref) 190 IF (PRESENT(use_ref_cell)) use_ref_cell = .FALSE. 191 END IF 192 193 END SUBROUTINE read_cell 194 195! ************************************************************************************************** 196!> \brief utility function to ease the transition to the new input. 197!> returns true if the new input was parsed 198!> \param input_file the parsed input file 199!> \param check_this_section ... 200!> \return ... 201!> \author fawzi 202! ************************************************************************************************** 203 FUNCTION parsed_cp2k_input(input_file, check_this_section) RESULT(res) 204 TYPE(section_vals_type), POINTER :: input_file 205 LOGICAL, INTENT(IN), OPTIONAL :: check_this_section 206 LOGICAL :: res 207 208 CHARACTER(len=*), PARAMETER :: routineN = 'parsed_cp2k_input', & 209 routineP = moduleN//':'//routineN 210 211 LOGICAL :: my_check 212 TYPE(section_vals_type), POINTER :: glob_section 213 214 my_check = .FALSE. 215 IF (PRESENT(check_this_section)) my_check = check_this_section 216 res = ASSOCIATED(input_file) 217 IF (res) THEN 218 CPASSERT(input_file%ref_count > 0) 219 IF (.NOT. my_check) THEN 220 glob_section => section_vals_get_subs_vals(input_file, "GLOBAL") 221 CALL section_vals_get(glob_section, explicit=res) 222 ELSE 223 CALL section_vals_get(input_file, explicit=res) 224 END IF 225 END IF 226 END FUNCTION parsed_cp2k_input 227 228! ************************************************************************************************** 229!> \brief Setup of the multiple unit_cell 230!> \param cell ... 231!> \param multiple_unit_cell ... 232!> \date 05.2009 233!> \author Teodoro Laino [tlaino] 234!> \version 1.0 235! ************************************************************************************************** 236 SUBROUTINE set_multiple_unit_cell(cell, multiple_unit_cell) 237 238 TYPE(cell_type), POINTER :: cell 239 INTEGER, DIMENSION(:), POINTER :: multiple_unit_cell 240 241 CHARACTER(len=*), PARAMETER :: routineN = 'set_multiple_unit_cell', & 242 routineP = moduleN//':'//routineN 243 244! Fail is one of the value is set to zero.. 245 246 IF (ANY(multiple_unit_cell <= 0)) & 247 CALL cp_abort(__LOCATION__, & 248 "CELL%MULTIPLE_UNIT_CELL accepts only integer values larger than 0! "// & 249 "A value of 0 or negative is meaningless!") 250 251 ! scale abc accordingly user request 252 cell%hmat(:, 1) = cell%hmat(:, 1)*multiple_unit_cell(1) 253 cell%hmat(:, 2) = cell%hmat(:, 2)*multiple_unit_cell(2) 254 cell%hmat(:, 3) = cell%hmat(:, 3)*multiple_unit_cell(3) 255 256 END SUBROUTINE set_multiple_unit_cell 257 258! ************************************************************************************************** 259!> \brief Read cell information from an external file 260!> \param cell_section ... 261!> \param para_env ... 262!> \date 02.2008 263!> \author Teodoro Laino [tlaino] - University of Zurich 264!> \version 1.0 265! ************************************************************************************************** 266 SUBROUTINE read_cell_from_external_file(cell_section, para_env) 267 268 TYPE(section_vals_type), POINTER :: cell_section 269 TYPE(cp_para_env_type), POINTER :: para_env 270 271 CHARACTER(len=*), PARAMETER :: routineN = 'read_cell_from_external_file', & 272 routineP = moduleN//':'//routineN 273 274 CHARACTER(LEN=default_path_length) :: cell_file_name 275 INTEGER :: i, idum, j, my_format, n_rep 276 LOGICAL :: explicit, my_end 277 REAL(KIND=dp) :: xdum 278 REAL(KIND=dp), DIMENSION(3, 3) :: hmat 279 REAL(KIND=dp), DIMENSION(:), POINTER :: cell_par 280 TYPE(cell_type), POINTER :: cell 281 TYPE(cp_parser_type), POINTER :: parser 282 283 NULLIFY (parser) 284 CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", c_val=cell_file_name) 285 CALL section_vals_val_get(cell_section, "CELL_FILE_FORMAT", i_val=my_format) 286 SELECT CASE (my_format) 287 CASE (do_cell_cp2k) 288 CALL parser_create(parser, cell_file_name, para_env=para_env) 289 CALL parser_get_next_line(parser, 1) 290 my_end = .FALSE. 291 DO WHILE (.NOT. my_end) 292 READ (parser%input_line, *) idum, xdum, hmat(:, 1), hmat(:, 2), hmat(:, 3) 293 CALL parser_get_next_line(parser, 1, at_end=my_end) 294 END DO 295 CALL parser_release(parser) 296 ! Conver to CP2K units 297 DO i = 1, 3 298 DO j = 1, 3 299 hmat(j, i) = cp_unit_to_cp2k(hmat(j, i), "angstrom") 300 END DO 301 END DO 302 CASE (do_cell_xsc) 303 CALL parser_create(parser, cell_file_name, para_env=para_env) 304 CALL parser_get_next_line(parser, 1) 305 READ (parser%input_line, *) idum, hmat(:, 1), hmat(:, 2), hmat(:, 3) 306 CALL parser_release(parser) 307 ! Conver to CP2K units 308 DO i = 1, 3 309 DO j = 1, 3 310 hmat(j, i) = cp_unit_to_cp2k(hmat(j, i), "angstrom") 311 END DO 312 END DO 313 CASE (do_cell_cif) 314 NULLIFY (cell) 315 CALL cell_create(cell) 316 CALL read_cell_cif(cell_file_name, cell, para_env) 317 hmat = cell%hmat 318 CALL cell_release(cell) 319 END SELECT 320 CALL section_vals_val_unset(cell_section, "CELL_FILE_NAME") 321 CALL section_vals_val_unset(cell_section, "CELL_FILE_FORMAT") 322 ! Check if the cell was already defined 323 explicit = .FALSE. 324 CALL section_vals_val_get(cell_section, "A", n_rep_val=n_rep) 325 explicit = explicit .OR. (n_rep == 1) 326 CALL section_vals_val_get(cell_section, "B", n_rep_val=n_rep) 327 explicit = explicit .OR. (n_rep == 1) 328 CALL section_vals_val_get(cell_section, "C", n_rep_val=n_rep) 329 explicit = explicit .OR. (n_rep == 1) 330 CALL section_vals_val_get(cell_section, "ABC", n_rep_val=n_rep) 331 explicit = explicit .OR. (n_rep == 1) 332 ! Possibly print a warning 333 IF (explicit) & 334 CALL cp_warn(__LOCATION__, & 335 "Cell specification (A,B,C or ABC) provided together with the external "// & 336 "cell setup! Ignoring (A,B,C or ABC) and proceeding with info read from the "// & 337 "external file! ") 338 ! Copy cell information in the A, B, C fields..(we may need them later on..) 339 ALLOCATE (cell_par(3)) 340 cell_par = hmat(:, 1) 341 CALL section_vals_val_set(cell_section, "A", r_vals_ptr=cell_par) 342 ALLOCATE (cell_par(3)) 343 cell_par = hmat(:, 2) 344 CALL section_vals_val_set(cell_section, "B", r_vals_ptr=cell_par) 345 ALLOCATE (cell_par(3)) 346 cell_par = hmat(:, 3) 347 CALL section_vals_val_set(cell_section, "C", r_vals_ptr=cell_par) 348 ! Unset possible keywords 349 CALL section_vals_val_unset(cell_section, "ABC") 350 CALL section_vals_val_unset(cell_section, "ALPHA_BETA_GAMMA") 351 352 END SUBROUTINE read_cell_from_external_file 353 354! ************************************************************************************************** 355!> \brief Reads cell information from CIF file 356!> \param cif_file_name ... 357!> \param cell ... 358!> \param para_env ... 359!> \date 12.2008 360!> \par Format Information implemented: 361!> _cell_length_a 362!> _cell_length_b 363!> _cell_length_c 364!> _cell_angle_alpha 365!> _cell_angle_beta 366!> _cell_angle_gamma 367!> 368!> \author Teodoro Laino [tlaino] 369!> moved from topology_cif (1/2019 JHU) 370! ************************************************************************************************** 371 SUBROUTINE read_cell_cif(cif_file_name, cell, para_env) 372 CHARACTER(len=*) :: cif_file_name 373 TYPE(cell_type), POINTER :: cell 374 TYPE(cp_para_env_type), POINTER :: para_env 375 376 CHARACTER(len=*), PARAMETER :: routineN = 'read_cell_cif', routineP = moduleN//':'//routineN 377 378 INTEGER :: handle 379 INTEGER, DIMENSION(3) :: periodic 380 LOGICAL :: found 381 REAL(KIND=dp), DIMENSION(3) :: cell_angles, cell_lengths 382 TYPE(cp_parser_type), POINTER :: parser 383 384 CALL timeset(routineN, handle) 385 386 NULLIFY (parser) 387 CALL parser_create(parser, cif_file_name, & 388 para_env=para_env, apply_preprocessing=.FALSE.) 389 390 ! Parsing cell infos 391 periodic = 1 392 ! Check for _cell_length_a 393 CALL parser_search_string(parser, "_cell_length_a", ignore_case=.FALSE., found=found, & 394 begin_line=.FALSE., search_from_begin_of_file=.TRUE.) 395 IF (.NOT. found) & 396 CPABORT("The field (_cell_length_a) was not found in CIF file! ") 397 CALL cif_get_real(parser, cell_lengths(1)) 398 cell_lengths(1) = cp_unit_to_cp2k(cell_lengths(1), "angstrom") 399 400 ! Check for _cell_length_b 401 CALL parser_search_string(parser, "_cell_length_b", ignore_case=.FALSE., found=found, & 402 begin_line=.FALSE., search_from_begin_of_file=.TRUE.) 403 IF (.NOT. found) & 404 CPABORT("The field (_cell_length_b) was not found in CIF file! ") 405 CALL cif_get_real(parser, cell_lengths(2)) 406 cell_lengths(2) = cp_unit_to_cp2k(cell_lengths(2), "angstrom") 407 408 ! Check for _cell_length_c 409 CALL parser_search_string(parser, "_cell_length_c", ignore_case=.FALSE., found=found, & 410 begin_line=.FALSE., search_from_begin_of_file=.TRUE.) 411 IF (.NOT. found) & 412 CPABORT("The field (_cell_length_c) was not found in CIF file! ") 413 CALL cif_get_real(parser, cell_lengths(3)) 414 cell_lengths(3) = cp_unit_to_cp2k(cell_lengths(3), "angstrom") 415 416 ! Check for _cell_angle_alpha 417 CALL parser_search_string(parser, "_cell_angle_alpha", ignore_case=.FALSE., found=found, & 418 begin_line=.FALSE., search_from_begin_of_file=.TRUE.) 419 IF (.NOT. found) & 420 CPABORT("The field (_cell_angle_alpha) was not found in CIF file! ") 421 CALL cif_get_real(parser, cell_angles(1)) 422 cell_angles(1) = cp_unit_to_cp2k(cell_angles(1), "deg") 423 424 ! Check for _cell_angle_beta 425 CALL parser_search_string(parser, "_cell_angle_beta", ignore_case=.FALSE., found=found, & 426 begin_line=.FALSE., search_from_begin_of_file=.TRUE.) 427 IF (.NOT. found) & 428 CPABORT("The field (_cell_angle_beta) was not found in CIF file! ") 429 CALL cif_get_real(parser, cell_angles(2)) 430 cell_angles(2) = cp_unit_to_cp2k(cell_angles(2), "deg") 431 432 ! Check for _cell_angle_gamma 433 CALL parser_search_string(parser, "_cell_angle_gamma", ignore_case=.FALSE., found=found, & 434 begin_line=.FALSE., search_from_begin_of_file=.TRUE.) 435 IF (.NOT. found) & 436 CPABORT("The field (_cell_angle_gamma) was not found in CIF file! ") 437 CALL cif_get_real(parser, cell_angles(3)) 438 cell_angles(3) = cp_unit_to_cp2k(cell_angles(3), "deg") 439 440 ! Create cell 441 CALL set_cell_param(cell, cell_lengths, cell_angles, periodic=periodic, & 442 do_init_cell=.TRUE.) 443 444 CALL parser_release(parser) 445 446 CALL timestop(handle) 447 448 END SUBROUTINE read_cell_cif 449 450! ************************************************************************************************** 451!> \brief Reads REAL from the CIF file.. This wrapper is needed in order to 452!> treat properly the accuracy specified in the CIF file, i.e. 3.45(6) 453!> \param parser ... 454!> \param r ... 455!> \date 12.2008 456!> \author Teodoro Laino [tlaino] 457! ************************************************************************************************** 458 SUBROUTINE cif_get_real(parser, r) 459 TYPE(cp_parser_type), POINTER :: parser 460 REAL(KIND=dp), INTENT(OUT) :: r 461 462 CHARACTER(len=*), PARAMETER :: routineN = 'cif_get_real', routineP = moduleN//':'//routineN 463 464 CHARACTER(LEN=default_string_length) :: s_tag 465 INTEGER :: iln 466 467 CALL parser_get_object(parser, s_tag) 468 iln = LEN_TRIM(s_tag) 469 IF (INDEX(s_tag, "(") /= 0) iln = INDEX(s_tag, "(") - 1 470 READ (s_tag(1:iln), *) r 471 END SUBROUTINE cif_get_real 472 473! ************************************************************************************************** 474!> \brief Write the cell parameters to the output unit. 475!> \param cell ... 476!> \param subsys_section ... 477!> \param cell_ref ... 478!> \param label ... 479!> \date 02.06.2000 480!> \par History 481!> - 11.2008 Teodoro Laino [tlaino] - rewrite and enabling user driven units 482!> \author Matthias Krack 483!> \version 1.0 484! ************************************************************************************************** 485 RECURSIVE SUBROUTINE write_cell(cell, subsys_section, cell_ref, label) 486 487 TYPE(cell_type), POINTER :: cell 488 TYPE(section_vals_type), POINTER :: subsys_section 489 TYPE(cell_type), OPTIONAL, POINTER :: cell_ref 490 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: label 491 492 CHARACTER(len=*), PARAMETER :: routineN = 'write_cell', routineP = moduleN//':'//routineN 493 494 CHARACTER(LEN=default_string_length) :: my_label, unit_str 495 INTEGER :: output_unit 496 REAL(KIND=dp) :: alpha, beta, gamma, val 497 REAL(KIND=dp), DIMENSION(3) :: abc 498 TYPE(cp_logger_type), POINTER :: logger 499 TYPE(enumeration_type), POINTER :: enum 500 TYPE(keyword_type), POINTER :: keyword 501 TYPE(section_type), POINTER :: section 502 503 NULLIFY (enum) 504 NULLIFY (keyword) 505 NULLIFY (logger) 506 NULLIFY (section) 507 logger => cp_get_default_logger() 508 my_label = "CELL|" 509 IF (PRESENT(label)) my_label = TRIM(label) 510 output_unit = cp_print_key_unit_nr(logger, subsys_section, "PRINT%CELL", & 511 extension=".Log") 512 CALL section_vals_val_get(subsys_section, "PRINT%CELL%UNIT", c_val=unit_str) 513 IF (output_unit > 0) THEN 514 CALL get_cell(cell=cell, abc=abc, alpha=alpha, beta=beta, gamma=gamma) 515 WRITE (UNIT=output_unit, FMT='( )') 516 val = cp_unit_from_cp2k(cell%deth, TRIM(unit_str)//"^3") 517 WRITE (UNIT=output_unit, FMT="(T2,A,T61,F20.3)") & 518 TRIM(my_label)//" Volume ["//TRIM(unit_str)//"^3]:", val 519 val = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str)) 520 WRITE (UNIT=output_unit, FMT="(T2,A,T30,3F10.3,4X,A6,F11.3)") & 521 TRIM(my_label)//" Vector a ["//TRIM(unit_str)//"]:", cell%hmat(:, 1)*val, & 522 "|a| = ", abc(1)*val, & 523 TRIM(my_label)//" Vector b ["//TRIM(unit_str)//"]:", cell%hmat(:, 2)*val, & 524 "|b| = ", abc(2)*val, & 525 TRIM(my_label)//" Vector c ["//TRIM(unit_str)//"]:", cell%hmat(:, 3)*val, & 526 "|c| = ", abc(3)*val 527 WRITE (UNIT=output_unit, FMT="(T2,A,T70,F11.3)") & 528 TRIM(my_label)//" Angle (b,c), alpha [degree]: ", alpha, & 529 TRIM(my_label)//" Angle (a,c), beta [degree]: ", beta, & 530 TRIM(my_label)//" Angle (a,b), gamma [degree]: ", gamma 531 IF (cell%symmetry_id /= cell_sym_none) THEN 532 CALL create_cell_section(section) 533 keyword => section_get_keyword(section, "SYMMETRY") 534 CALL keyword_get(keyword, enum=enum) 535 WRITE (UNIT=output_unit, FMT="(T2,A,T61,A20)") & 536 TRIM(my_label)//" Requested initial symmetry: ", & 537 ADJUSTR(TRIM(enum_i2c(enum, cell%symmetry_id))) 538 CALL section_release(section) 539 END IF 540 IF (cell%orthorhombic) THEN 541 WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") & 542 TRIM(my_label)//" Numerically orthorhombic: ", "YES" 543 ELSE 544 WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") & 545 TRIM(my_label)//" Numerically orthorhombic: ", " NO" 546 END IF 547 END IF 548 CALL cp_print_key_finished_output(output_unit, logger, subsys_section, & 549 "PRINT%CELL") 550 551 IF (PRESENT(cell_ref)) THEN 552 CALL write_cell(cell_ref, subsys_section, label="CELL_REF|") 553 END IF 554 555 END SUBROUTINE write_cell 556 557END MODULE cell_methods 558