1!--------------------------------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 - 2019 CP2K developers group ! 4!--------------------------------------------------------------------------------------------------! 5 6! ************************************************************************************************** 7!> \brief Driver for the localization that should be general 8!> for all the methods available and all the definition of the 9!> spread functional 10!> Write centers, spread and cubes only if required and for the 11!> selected states 12!> The localized functions are copied in the standard mos array 13!> for the next use 14!> \par History 15!> 01.2008 Teodoro Laino [tlaino] - University of Zurich 16!> - Merging the two localization codes and updating to new structures 17!> \author MI (04.2005) 18! ************************************************************************************************** 19MODULE qs_loc_methods 20 USE atomic_kind_types, ONLY: atomic_kind_type,& 21 deallocate_atomic_kind_set,& 22 set_atomic_kind 23 USE cell_types, ONLY: cell_type,& 24 pbc 25 USE cp_control_types, ONLY: dft_control_type 26 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm 27 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,& 28 fm_pool_create_fm 29 USE cp_fm_struct, ONLY: cp_fm_struct_create,& 30 cp_fm_struct_release,& 31 cp_fm_struct_type 32 USE cp_fm_types, ONLY: & 33 cp_fm_create, cp_fm_get_element, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_p_type, & 34 cp_fm_release, cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type 35 USE cp_gemm_interface, ONLY: cp_gemm 36 USE cp_log_handling, ONLY: cp_get_default_logger,& 37 cp_logger_type,& 38 cp_to_string 39 USE cp_output_handling, ONLY: cp_iter_string,& 40 cp_p_file,& 41 cp_print_key_finished_output,& 42 cp_print_key_should_output,& 43 cp_print_key_unit_nr 44 USE cp_para_types, ONLY: cp_para_env_type 45 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube 46 USE cp_units, ONLY: cp_unit_from_cp2k 47 USE dbcsr_api, ONLY: dbcsr_p_type 48 USE input_constants, ONLY: & 49 do_loc_crazy, do_loc_direct, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_none, do_loc_scdm, & 50 dump_dcd, dump_dcd_aligned_cell, dump_xmol, op_loc_berry, op_loc_boys, op_loc_pipek, & 51 state_loc_list 52 USE input_section_types, ONLY: section_get_ival,& 53 section_get_ivals,& 54 section_get_lval,& 55 section_vals_get_subs_vals,& 56 section_vals_type,& 57 section_vals_val_get 58 USE kinds, ONLY: default_path_length,& 59 default_string_length,& 60 dp,& 61 sp 62 USE machine, ONLY: m_flush 63 USE mathconstants, ONLY: twopi 64 USE memory_utilities, ONLY: reallocate 65 USE motion_utils, ONLY: get_output_format 66 USE particle_list_types, ONLY: particle_list_type 67 USE particle_methods, ONLY: get_particle_set,& 68 write_particle_coordinates 69 USE particle_types, ONLY: allocate_particle_set,& 70 deallocate_particle_set,& 71 particle_type 72 USE physcon, ONLY: angstrom 73 USE pw_env_types, ONLY: pw_env_get,& 74 pw_env_type 75 USE pw_pool_types, ONLY: pw_pool_create_pw,& 76 pw_pool_give_back_pw,& 77 pw_pool_type 78 USE pw_types, ONLY: COMPLEXDATA1D,& 79 REALDATA3D,& 80 REALSPACE,& 81 RECIPROCALSPACE,& 82 pw_p_type 83 USE qs_collocate_density, ONLY: calculate_wavefunction 84 USE qs_environment_types, ONLY: get_qs_env,& 85 qs_environment_type 86 USE qs_kind_types, ONLY: qs_kind_type 87 USE qs_loc_types, ONLY: get_qs_loc_env,& 88 localized_wfn_control_type,& 89 qs_loc_env_new_type 90 USE qs_loc_utils, ONLY: jacobi_rotation_pipek 91 USE qs_localization_methods, ONLY: approx_l1_norm_sd,& 92 crazy_rotations,& 93 direct_mini,& 94 jacobi_rotations,& 95 scdm_qrfact,& 96 zij_matrix 97 USE qs_matrix_pools, ONLY: mpools_get 98 USE qs_mo_types, ONLY: get_mo_set,& 99 mo_set_p_type 100 USE qs_subsys_types, ONLY: qs_subsys_get,& 101 qs_subsys_type 102 USE string_utilities, ONLY: xstring 103#include "./base/base_uses.f90" 104 105 IMPLICIT NONE 106 107 PRIVATE 108 109! *** Global parameters *** 110 111 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_methods' 112 113! *** Public *** 114 PUBLIC :: qs_loc_driver, qs_print_cubes, centers_spreads_berry 115 116CONTAINS 117 118! ************************************************************************************************** 119!> \brief Calculate and optimize the spread functional as calculated from 120!> the selected mos and by the definition using the berry phase 121!> as given by silvestrelli et al 122!> If required the centers and the spreads for each mos selected 123!> are calculated from z_ij and printed to file. 124!> The centers files is appended if already exists 125!> \param method indicates localization algorithm 126!> \param qs_loc_env new environment for the localization calculations 127!> \param vectors selected mos to be localized 128!> \param op_sm_set sparse matrices containing the integrals of the kind <mi e{iGr} nu> 129!> \param zij_fm_set set of full matrix of size nmoloc x nmoloc, will contain the z_ij numbers 130!> as defined by Silvestrelli et al 131!> \param para_env ... 132!> \param cell ... 133!> \param weights ... 134!> \param ispin ... 135!> \param print_loc_section ... 136!> \par History 137!> 04.2005 created [MI] 138!> \author MI 139!> \note 140!> This definition need the use of complex numbers, therefore the 141!> optimization routines are specific for this case 142!> The file for the centers and the spreads have a xyz format 143! ************************************************************************************************** 144 SUBROUTINE optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, & 145 zij_fm_set, para_env, cell, weights, ispin, print_loc_section) 146 147 INTEGER, INTENT(IN) :: method 148 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 149 TYPE(cp_fm_type), POINTER :: vectors 150 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set 151 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set 152 TYPE(cp_para_env_type), POINTER :: para_env 153 TYPE(cell_type), POINTER :: cell 154 REAL(dp), DIMENSION(:) :: weights 155 INTEGER, INTENT(IN) :: ispin 156 TYPE(section_vals_type), POINTER :: print_loc_section 157 158 CHARACTER(len=*), PARAMETER :: routineN = 'optimize_loc_berry', & 159 routineP = moduleN//':'//routineN 160 161 INTEGER :: handle, max_iter, nao, nmoloc, out_each, & 162 output_unit, sweeps 163 LOGICAL :: converged, crazy_use_diag, & 164 do_jacobi_refinement 165 REAL(dp) :: crazy_scale, eps_localization, & 166 max_crazy_angle, start_time, & 167 target_time 168 TYPE(cp_logger_type), POINTER :: logger 169 170! INTEGER :: i,j 171 172 CALL timeset(routineN, handle) 173 logger => cp_get_default_logger() 174 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", & 175 extension=".locInfo") 176 177 ! get rows and cols of the input 178 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc) 179 180 CALL zij_matrix(vectors, op_sm_set, zij_fm_set) 181 182 max_iter = qs_loc_env%localized_wfn_control%max_iter 183 max_crazy_angle = qs_loc_env%localized_wfn_control%max_crazy_angle 184 crazy_use_diag = qs_loc_env%localized_wfn_control%crazy_use_diag 185 crazy_scale = qs_loc_env%localized_wfn_control%crazy_scale 186 eps_localization = qs_loc_env%localized_wfn_control%eps_localization 187 out_each = qs_loc_env%localized_wfn_control%out_each 188 target_time = qs_loc_env%target_time 189 start_time = qs_loc_env%start_time 190 do_jacobi_refinement = qs_loc_env%localized_wfn_control%jacobi_refinement 191 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, & 192 ispin, print_loc_section, only_initial_out=.TRUE.) 193 SELECT CASE (method) 194 CASE (do_loc_jacobi) 195 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, & 196 eps_localization=eps_localization, sweeps=sweeps, & 197 out_each=out_each, target_time=target_time, start_time=start_time) 198 CASE (do_loc_scdm) 199 ! Decomposition 200 CALL scdm_qrfact(vectors) 201 ! Calculation of Zij 202 CALL zij_matrix(vectors, op_sm_set, zij_fm_set) 203 IF (do_jacobi_refinement) THEN 204 ! Intermediate spread and centers 205 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, & 206 ispin, print_loc_section, only_initial_out=.TRUE.) 207 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, & 208 eps_localization=eps_localization, sweeps=sweeps, & 209 out_each=out_each, target_time=target_time, start_time=start_time) 210 END IF 211 CASE (do_loc_crazy) 212 CALL crazy_rotations(weights, zij_fm_set, vectors, max_iter=max_iter, max_crazy_angle=max_crazy_angle, & 213 crazy_scale=crazy_scale, crazy_use_diag=crazy_use_diag, & 214 eps_localization=eps_localization, iterations=sweeps, converged=converged) 215 ! Possibly fallback to jacobi if the crazy rotation fails 216 IF (.NOT. converged) THEN 217 IF (qs_loc_env%localized_wfn_control%jacobi_fallback) THEN 218 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") & 219 " Crazy Wannier localization not converged after ", sweeps, & 220 " iterations, switching to jacobi rotations" 221 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, & 222 eps_localization=eps_localization, sweeps=sweeps, & 223 out_each=out_each, target_time=target_time, start_time=start_time) 224 ELSE 225 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") & 226 " Crazy Wannier localization not converged after ", sweeps, & 227 " iterations, and jacobi_fallback switched off " 228 ENDIF 229 END IF 230 CASE (do_loc_direct) 231 CALL direct_mini(weights, zij_fm_set, vectors, max_iter=max_iter, & 232 eps_localization=eps_localization, iterations=sweeps) 233 CASE (do_loc_l1_norm_sd) 234 IF (.NOT. cell%orthorhombic) THEN 235 CPABORT("Non-orthorhombic cell with the selected method NYI") 236 ELSE 237 CALL approx_l1_norm_sd(vectors, max_iter, eps_localization, converged, sweeps) 238 ! here we need to set zij for the computation of the centers and spreads 239 CALL zij_matrix(vectors, op_sm_set, zij_fm_set) 240 END IF 241 CASE (do_loc_none) 242 IF (output_unit > 0) THEN 243 WRITE (output_unit, '(T4,A,I6,A)') " No MOS localization applied " 244 ENDIF 245 CASE DEFAULT 246 CPABORT("Unknown localization method") 247 END SELECT 248 IF (output_unit > 0) THEN 249 IF (sweeps <= max_iter) WRITE (output_unit, '(T4,A,I3,A,I6,A)') " Localization for spin ", ispin, & 250 " converged in ", sweeps, " iterations" 251 ENDIF 252 253 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, & 254 ispin, print_loc_section) 255 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO") 256 257 CALL timestop(handle) 258 259 END SUBROUTINE optimize_loc_berry 260 261! ************************************************************************************************** 262!> \brief ... 263!> \param qs_env ... 264!> \param method ... 265!> \param qs_loc_env ... 266!> \param vectors ... 267!> \param zij_fm_set ... 268!> \param ispin ... 269!> \param print_loc_section ... 270!> \par History 271!> 04.2005 created [MI] 272!> \author MI 273! ************************************************************************************************** 274 SUBROUTINE optimize_loc_pipek(qs_env, method, qs_loc_env, vectors, zij_fm_set, & 275 ispin, print_loc_section) 276 TYPE(qs_environment_type), POINTER :: qs_env 277 INTEGER, INTENT(IN) :: method 278 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 279 TYPE(cp_fm_type), POINTER :: vectors 280 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set 281 INTEGER, INTENT(IN) :: ispin 282 TYPE(section_vals_type), POINTER :: print_loc_section 283 284 CHARACTER(len=*), PARAMETER :: routineN = 'optimize_loc_pipek', & 285 routineP = moduleN//':'//routineN 286 287 INTEGER :: handle, iatom, isgf, ldz, nao, natom, & 288 ncol, nmoloc, output_unit, sweeps 289 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgf 290 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools 291 TYPE(cp_fm_type), POINTER :: opvec, ov_fm 292 TYPE(cp_logger_type), POINTER :: logger 293 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s 294 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set 295 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set 296 297 CALL timeset(routineN, handle) 298 logger => cp_get_default_logger() 299 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", & 300 extension=".locInfo") 301 302 NULLIFY (particle_set) 303 ! get rows and cols of the input 304 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc) 305 ! replicate the input kind of matrix 306 CALL cp_fm_create(opvec, vectors%matrix_struct) 307 CALL cp_fm_set_all(opvec, 0.0_dp) 308 309 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, & 310 particle_set=particle_set, qs_kind_set=qs_kind_set) 311 312 natom = SIZE(particle_set, 1) 313 ALLOCATE (first_sgf(natom)) 314 ALLOCATE (last_sgf(natom)) 315 ALLOCATE (nsgf(natom)) 316 317 ! construction of 318 CALL get_particle_set(particle_set, qs_kind_set, & 319 first_sgf=first_sgf, last_sgf=last_sgf, nsgf=nsgf) 320 321 ! Copy the overlap sparse matrix in a full matrix 322 CALL mpools_get(qs_env%mpools, ao_ao_fm_pools=ao_ao_fm_pools) 323 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, ov_fm, name=" ") 324 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, ov_fm) 325 326 ! Compute zij here 327 DO iatom = 1, natom 328 CALL cp_fm_set_all(zij_fm_set(iatom, 1)%matrix, 0.0_dp) 329 CALL cp_fm_get_info(zij_fm_set(iatom, 1)%matrix, ncol_global=ldz) 330 isgf = first_sgf(iatom) 331 ncol = nsgf(iatom) 332 ! multiply fmxfm, using only part of the ao : Ct x S 333 CALL cp_gemm('N', 'N', nao, nmoloc, nao, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, & 334 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1) 335 CALL cp_gemm('T', 'N', nmoloc, nmoloc, ncol, 0.5_dp, vectors, opvec, & 336 0.0_dp, zij_fm_set(iatom, 1)%matrix, & 337 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf) 338 339 CALL cp_gemm('N', 'N', nao, nmoloc, ncol, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, & 340 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf) 341 CALL cp_gemm('T', 'N', nmoloc, nmoloc, nao, 0.5_dp, vectors, opvec, & 342 1.0_dp, zij_fm_set(iatom, 1)%matrix, & 343 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1) 344 END DO ! iatom 345 346 ! And now perform the optimization and rotate the orbitals 347 SELECT CASE (method) 348 CASE (do_loc_jacobi) 349 CALL jacobi_rotation_pipek(zij_fm_set, vectors, sweeps) 350 CASE (do_loc_crazy) 351 CPABORT("Crazy and Pipek not implemented.") 352 CASE (do_loc_l1_norm_sd) 353 CPABORT("L1 norm and Pipek not implemented.") 354 CASE (do_loc_direct) 355 CPABORT("Direct and Pipek not implemented.") 356 CASE (do_loc_none) 357 IF (output_unit > 0) WRITE (output_unit, '(A,I6,A)') " No MOS localization applied " 358 CASE DEFAULT 359 CPABORT("Unknown localization method") 360 END SELECT 361 362 IF (output_unit > 0) WRITE (output_unit, '(A,I3,A,I6,A)') " Localization for spin ", ispin, & 363 " converged in ", sweeps, " iterations" 364 365 CALL centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, & 366 print_loc_section) 367 368 DEALLOCATE (first_sgf, last_sgf, nsgf) 369 370 CALL cp_fm_release(opvec) 371 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO") 372 373 CALL timestop(handle) 374 375 END SUBROUTINE optimize_loc_pipek 376 377! ************************************************************************************************** 378!> \brief ... 379!> \param qs_loc_env ... 380!> \param zij ... 381!> \param nmoloc ... 382!> \param cell ... 383!> \param weights ... 384!> \param ispin ... 385!> \param print_loc_section ... 386!> \param only_initial_out ... 387!> \par History 388!> 04.2005 created [MI] 389!> \author MI 390! ************************************************************************************************** 391 SUBROUTINE centers_spreads_berry(qs_loc_env, zij, nmoloc, cell, weights, ispin, & 392 print_loc_section, only_initial_out) 393 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 394 TYPE(cp_fm_p_type), INTENT(INOUT) :: zij(:, :) 395 INTEGER, INTENT(IN) :: nmoloc 396 TYPE(cell_type), POINTER :: cell 397 REAL(dp), DIMENSION(:) :: weights 398 INTEGER, INTENT(IN) :: ispin 399 TYPE(section_vals_type), POINTER :: print_loc_section 400 LOGICAL, INTENT(IN), OPTIONAL :: only_initial_out 401 402 CHARACTER(len=*), PARAMETER :: routineN = 'centers_spreads_berry', & 403 routineP = moduleN//':'//routineN 404 405 CHARACTER(len=default_path_length) :: file_tmp, iter 406 COMPLEX(KIND=dp) :: z 407 INTEGER :: idir, istate, jdir, nstates, & 408 output_unit, unit_out_s 409 LOGICAL :: my_only_init 410 REAL(dp) :: spread_i, spread_ii, sum_spread_i, & 411 sum_spread_ii 412 REAL(dp), DIMENSION(3) :: c, c2, cpbc 413 REAL(dp), DIMENSION(:, :), POINTER :: centers 414 REAL(KIND=dp) :: imagpart, realpart 415 TYPE(cp_logger_type), POINTER :: logger 416 TYPE(section_vals_type), POINTER :: print_key 417 418 NULLIFY (centers, logger, print_key) 419 logger => cp_get_default_logger() 420 my_only_init = .FALSE. 421 IF (PRESENT(only_initial_out)) my_only_init = only_initial_out 422 423 file_tmp = TRIM(qs_loc_env%tag_mo)//"_spreads_s"//TRIM(ADJUSTL(cp_to_string(ispin))) 424 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", & 425 extension=".locInfo") 426 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", & 427 middle_name=file_tmp, extension=".data") 428 iter = cp_iter_string(logger%iter_info) 429 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(i6,/,A)') nmoloc, TRIM(iter) 430 431 CALL cp_fm_get_info(zij(1, 1)%matrix, nrow_global=nstates) 432 CPASSERT(nstates >= nmoloc) 433 434 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array 435 CPASSERT(ASSOCIATED(centers)) 436 CPASSERT(SIZE(centers, 2) == nmoloc) 437 sum_spread_i = 0.0_dp 438 sum_spread_ii = 0.0_dp 439 DO istate = 1, nmoloc 440 c = 0.0_dp 441 c2 = 0.0_dp 442 spread_i = 0.0_dp 443 spread_ii = 0.0_dp 444 DO jdir = 1, SIZE(zij, 2) 445 CALL cp_fm_get_element(zij(1, jdir)%matrix, istate, istate, realpart) 446 CALL cp_fm_get_element(zij(2, jdir)%matrix, istate, istate, imagpart) 447 z = CMPLX(realpart, imagpart, dp) 448 spread_i = spread_i - weights(jdir)* & 449 LOG(realpart*realpart + imagpart*imagpart)/twopi/twopi 450 spread_ii = spread_ii + weights(jdir)* & 451 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi 452 IF (jdir < 4) THEN 453 DO idir = 1, 3 454 c(idir) = c(idir) + & 455 (cell%hmat(idir, jdir)/twopi)*AIMAG(LOG(z)) 456 ENDDO 457 END IF 458 END DO 459 cpbc = pbc(c, cell) 460 centers(1:3, istate) = cpbc(1:3) 461 centers(4, istate) = spread_i 462 centers(5, istate) = spread_ii 463 sum_spread_i = sum_spread_i + centers(4, istate) 464 sum_spread_ii = sum_spread_ii + centers(5, istate) 465 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(I6,2F16.8)') istate, centers(4:5, istate) 466 ENDDO 467 468 ! Print of wannier centers 469 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS") 470 IF (.NOT. my_only_init) CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin) 471 472 IF (output_unit > 0) THEN 473 WRITE (output_unit, '(T4, A, 2x, A26, A26)') " Spread Functional ", "sum_in -w_i ln(|z_in|^2)", & 474 "sum_in w_i(1-|z_in|^2)" 475 IF (my_only_init) THEN 476 WRITE (output_unit, '(T4,A,T38,2F20.10)') " Initial Spread (Berry) : ", sum_spread_i, sum_spread_ii 477 ELSE 478 WRITE (output_unit, '(T4,A,T38,2F20.10)') " Total Spread (Berry) : ", sum_spread_i, sum_spread_ii 479 END IF 480 END IF 481 482 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(A,2F16.10)') " Total ", sum_spread_i, sum_spread_ii 483 484 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS") 485 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO") 486 487 END SUBROUTINE centers_spreads_berry 488 489! ************************************************************************************************** 490!> \brief define and print the centers and spread 491!> when the pipek operator is used 492!> \param qs_loc_env ... 493!> \param zij_fm_set matrix elements that define the populations on atoms 494!> \param particle_set ... 495!> \param ispin spin 1 or 2 496!> \param print_loc_section ... 497!> \par History 498!> 05.2005 created [MI] 499! ************************************************************************************************** 500 SUBROUTINE centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, & 501 print_loc_section) 502 503 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 504 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set 505 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set 506 INTEGER, INTENT(IN) :: ispin 507 TYPE(section_vals_type), POINTER :: print_loc_section 508 509 CHARACTER(len=*), PARAMETER :: routineN = 'centers_spreads_pipek', & 510 routineP = moduleN//':'//routineN 511 512 CHARACTER(len=default_path_length) :: file_tmp, iter 513 INTEGER :: iatom, istate, natom, nstate, unit_out_s 514 INTEGER, DIMENSION(:), POINTER :: atom_of_state 515 REAL(dp) :: r(3) 516 REAL(dp), ALLOCATABLE, DIMENSION(:) :: Qii, ziimax 517 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: diag 518 REAL(dp), DIMENSION(:, :), POINTER :: centers 519 TYPE(cp_logger_type), POINTER :: logger 520 TYPE(section_vals_type), POINTER :: print_key 521 522 NULLIFY (centers, logger, print_key) 523 logger => cp_get_default_logger() 524 525 CALL cp_fm_get_info(zij_fm_set(1, 1)%matrix, nrow_global=nstate) 526 natom = SIZE(zij_fm_set, 1) 527 528 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array 529 CPASSERT(ASSOCIATED(centers)) 530 CPASSERT(SIZE(centers, 2) == nstate) 531 532 file_tmp = TRIM(qs_loc_env%tag_mo)//"_spreads_s"//TRIM(ADJUSTL(cp_to_string(ispin))) 533 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", & 534 middle_name=file_tmp, extension=".data", log_filename=.FALSE.) 535 iter = cp_iter_string(logger%iter_info) 536 IF (unit_out_s > 0) WRITE (unit_out_s, '(i6,/,A)') TRIM(iter) 537 538 ALLOCATE (atom_of_state(nstate)) 539 atom_of_state = 0 540 541 ALLOCATE (diag(nstate, natom)) 542 diag = 0.0_dp 543 544 DO iatom = 1, natom 545 DO istate = 1, nstate 546 CALL cp_fm_get_element(zij_fm_set(iatom, 1)%matrix, istate, istate, diag(istate, iatom)) 547 END DO 548 END DO 549 550 ALLOCATE (Qii(nstate), ziimax(nstate)) 551 ziimax = 0.0_dp 552 Qii = 0.0_dp 553 554 DO iatom = 1, natom 555 DO istate = 1, nstate 556 Qii(istate) = Qii(istate) + diag(istate, iatom)*diag(istate, iatom) 557 IF (ABS(diag(istate, iatom)) > ziimax(istate)) THEN 558 ziimax(istate) = ABS(diag(istate, iatom)) 559 atom_of_state(istate) = iatom 560 END IF 561 END DO 562 END DO 563 564 DO istate = 1, nstate 565 iatom = atom_of_state(istate) 566 r(1:3) = particle_set(iatom)%r(1:3) 567 centers(1:3, istate) = r(1:3) 568 centers(4, istate) = 1.0_dp/Qii(istate) 569 IF (unit_out_s > 0) WRITE (unit_out_s, '(I6,F16.8)') istate, angstrom*centers(4, istate) 570 END DO 571 572 ! Print the wannier centers 573 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS") 574 CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin) 575 576 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS") 577 578 DEALLOCATE (Qii, ziimax, atom_of_state, diag) 579 580 END SUBROUTINE centers_spreads_pipek 581 582! ************************************************************************************************** 583!> \brief set up the calculation of localized orbitals 584!> \param qs_env ... 585!> \param qs_loc_env ... 586!> \param print_loc_section ... 587!> \param myspin ... 588!> \param ext_mo_coeff ... 589!> \par History 590!> 04.2005 created [MI] 591!> \author MI 592! ************************************************************************************************** 593 SUBROUTINE qs_loc_driver(qs_env, qs_loc_env, print_loc_section, myspin, & 594 ext_mo_coeff) 595 596 TYPE(qs_environment_type), POINTER :: qs_env 597 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 598 TYPE(section_vals_type), POINTER :: print_loc_section 599 INTEGER, INTENT(IN), OPTIONAL :: myspin 600 TYPE(cp_fm_type), OPTIONAL, POINTER :: ext_mo_coeff 601 602 CHARACTER(len=*), PARAMETER :: routineN = 'qs_loc_driver', routineP = moduleN//':'//routineN 603 604 CHARACTER(LEN=default_string_length) :: my_pos 605 INTEGER :: dim_op, handle, i, imo, imoloc, ir, & 606 ispin, istate, j, jstate, l_spin, lb, & 607 loc_method, n_rep, nao, ncubes, nmo, & 608 nmosub, s_spin, ub 609 INTEGER, DIMENSION(:), POINTER :: bounds, list, list_cubes 610 LOGICAL :: append_cube, list_cubes_setup 611 LOGICAL, SAVE :: first_time = .TRUE. 612 REAL(dp), DIMENSION(6) :: weights 613 REAL(KIND=dp), DIMENSION(:, :), POINTER :: centers, vecbuffer 614 TYPE(cell_type), POINTER :: cell 615 TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: moloc_coeff 616 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: op_fm_set 617 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct 618 TYPE(cp_fm_type), POINTER :: mo_coeff 619 TYPE(cp_para_env_type), POINTER :: para_env 620 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set 621 TYPE(dft_control_type), POINTER :: dft_control 622 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control 623 TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos 624 TYPE(section_vals_type), POINTER :: print_key 625 626 CALL timeset(routineN, handle) 627 NULLIFY (para_env, mos, dft_control, list_cubes) 628 NULLIFY (cell, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set) 629 qs_loc_env%first_time = first_time 630 qs_loc_env%target_time = qs_env%target_time 631 qs_loc_env%start_time = qs_env%start_time 632 633 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, & 634 localized_wfn_control=localized_wfn_control, & 635 moloc_coeff=moloc_coeff, op_sm_set=op_sm_set, op_fm_set=op_fm_set, cell=cell, & 636 weights=weights, dim_op=dim_op) 637 638 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, & 639 para_env=para_env, mos=mos) 640 641 s_spin = 1 642 l_spin = dft_control%nspins 643 IF (PRESENT(myspin)) THEN 644 s_spin = myspin 645 l_spin = myspin 646 END IF 647 648 DO ispin = s_spin, l_spin 649 CALL get_mo_set(mo_set=mos(ispin)%mo_set, nao=nao, nmo=nmo) 650 loc_method = localized_wfn_control%localization_method 651 SELECT CASE (localized_wfn_control%operator_type) 652 CASE (op_loc_berry) 653 ! Here we allocate op_fm_set with the RIGHT size for uks 654 NULLIFY (tmp_fm_struct, mo_coeff) 655 nmosub = localized_wfn_control%nloc_states(ispin) 656 IF (PRESENT(ext_mo_coeff)) THEN 657 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmosub, & 658 ncol_global=nmosub, para_env=para_env, context=ext_mo_coeff%matrix_struct%context) 659 ELSE 660 CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff) 661 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmosub, & 662 ncol_global=nmosub, para_env=para_env, context=mo_coeff%matrix_struct%context) 663 END IF 664 ! 665 ALLOCATE (op_fm_set(2, dim_op)) 666 DO i = 1, dim_op 667 DO j = 1, SIZE(op_fm_set, 1) 668 NULLIFY (op_fm_set(j, i)%matrix) 669 CALL cp_fm_create(op_fm_set(j, i)%matrix, tmp_fm_struct) 670 CALL cp_fm_get_info(op_fm_set(j, i)%matrix, nrow_global=nmosub) 671 CPASSERT(nmo >= nmosub) 672 CALL cp_fm_set_all(op_fm_set(j, i)%matrix, 0.0_dp) 673 END DO 674 END DO 675 CALL cp_fm_struct_release(tmp_fm_struct) 676 677 CALL optimize_loc_berry(loc_method, qs_loc_env, moloc_coeff(ispin)%matrix, op_sm_set, & 678 op_fm_set, para_env, cell, weights, ispin, print_loc_section) 679 680 ! Here we dealloctate op_fm_set 681 IF (ASSOCIATED(op_fm_set)) THEN 682 DO i = 1, dim_op 683 DO j = 1, SIZE(op_fm_set, 1) 684 CALL cp_fm_release(op_fm_set(j, i)%matrix) 685 END DO 686 END DO 687 DEALLOCATE (op_fm_set) 688 END IF 689 690 CASE (op_loc_boys) 691 CPABORT("Boys localization not implemented") 692 693 CASE (op_loc_pipek) 694 CALL optimize_loc_pipek(qs_env, loc_method, qs_loc_env, moloc_coeff(ispin)%matrix, & 695 op_fm_set, ispin, print_loc_section) 696 697 END SELECT 698 699 ! give back the localized orbitals 700 IF (.NOT. PRESENT(ext_mo_coeff)) THEN 701 CALL get_mo_set(mo_set=mos(ispin)%mo_set, mo_coeff=mo_coeff) 702 END IF 703 704 lb = localized_wfn_control%lu_bound_states(1, ispin) 705 ub = localized_wfn_control%lu_bound_states(2, ispin) 706 707 IF (localized_wfn_control%set_of_states == state_loc_list) THEN 708 ALLOCATE (vecbuffer(1, nao)) 709 nmosub = SIZE(localized_wfn_control%loc_states, 1) 710 imoloc = 0 711 DO i = lb, ub 712 ! Get the index in the subset 713 imoloc = imoloc + 1 714 ! Get the index in the full set 715 imo = localized_wfn_control%loc_states(i, ispin) 716 717 CALL cp_fm_get_submatrix(moloc_coeff(ispin)%matrix, vecbuffer, 1, imoloc, & 718 nao, 1, transpose=.TRUE.) 719 IF (PRESENT(ext_mo_coeff)) THEN 720 CALL cp_fm_set_submatrix(ext_mo_coeff, vecbuffer, 1, imo, & 721 nao, 1, transpose=.TRUE.) 722 ELSE 723 CALL cp_fm_set_submatrix(mo_coeff, vecbuffer, 1, imo, & 724 nao, 1, transpose=.TRUE.) 725 END IF 726 END DO 727 DEALLOCATE (vecbuffer) 728 729 ELSE 730 nmosub = localized_wfn_control%nloc_states(ispin) 731 IF (PRESENT(ext_mo_coeff)) THEN 732 CALL cp_fm_to_fm(moloc_coeff(ispin)%matrix, ext_mo_coeff, nmosub, 1, lb) 733 ELSE 734 CALL cp_fm_to_fm(moloc_coeff(ispin)%matrix, mo_coeff, nmosub, 1, lb) 735 END IF 736 END IF 737 738 ! Write cube files if required 739 IF (localized_wfn_control%print_cubes) THEN 740 list_cubes_setup = .FALSE. 741 NULLIFY (bounds, list, list_cubes) 742 743 ! Provides boundaries of MOs 744 CALL section_vals_val_get(print_loc_section, "WANNIER_CUBES%CUBES_LU_BOUNDS", & 745 i_vals=bounds) 746 ncubes = bounds(2) - bounds(1) + 1 747 IF (ncubes > 0) THEN 748 list_cubes_setup = .TRUE. 749 ALLOCATE (list_cubes(ncubes)) 750 DO ir = 1, ncubes 751 list_cubes(ir) = bounds(1) + (ir - 1) 752 END DO 753 END IF 754 755 ! Provides the list of MOs 756 CALL section_vals_val_get(print_loc_section, "WANNIER_CUBES%CUBES_LIST", & 757 n_rep_val=n_rep) 758 IF (.NOT. list_cubes_setup) THEN 759 ncubes = 0 760 DO ir = 1, n_rep 761 CALL section_vals_val_get(print_loc_section, "WANNIER_CUBES%CUBES_LIST", & 762 i_rep_val=ir, i_vals=list) 763 IF (ASSOCIATED(list)) THEN 764 CALL reallocate(list_cubes, 1, ncubes + SIZE(list)) 765 DO i = 1, SIZE(list) 766 list_cubes(i + ncubes) = list(i) 767 END DO 768 ncubes = ncubes + SIZE(list) 769 END IF 770 END DO 771 IF (ncubes > 0) list_cubes_setup = .TRUE. 772 END IF 773 774 ! Full list of Mos 775 IF (.NOT. list_cubes_setup) THEN 776 list_cubes_setup = .TRUE. 777 ncubes = localized_wfn_control%nloc_states(1) 778 IF (ncubes > 0) THEN 779 ALLOCATE (list_cubes(ncubes)) 780 END IF 781 DO i = 1, ncubes 782 list_cubes(i) = i 783 END DO 784 END IF 785 786 ncubes = SIZE(list_cubes) 787 ncubes = MIN(ncubes, nmo) 788 ALLOCATE (centers(6, ncubes)) 789 DO i = 1, ncubes 790 istate = list_cubes(i) 791 DO j = 1, localized_wfn_control%nloc_states(ispin) 792 jstate = localized_wfn_control%loc_states(j, ispin) 793 IF (istate == jstate) THEN 794 centers(1:6, i) = localized_wfn_control%centers_set(ispin)%array(1:6, j) 795 EXIT 796 ENDIF 797 END DO 798 END DO ! ncubes 799 800 ! Real call for dumping the cube files 801 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CUBES") 802 append_cube = section_get_lval(print_loc_section, "WANNIER_CUBES%APPEND") 803 my_pos = "REWIND" 804 IF (append_cube) THEN 805 my_pos = "APPEND" 806 END IF 807 808 CALL qs_print_cubes(qs_env, moloc_coeff(ispin)%matrix, ncubes, list_cubes, centers, & 809 print_key, "loc"//TRIM(ADJUSTL(qs_loc_env%tag_mo)), & 810 ispin=ispin, file_position=my_pos) 811 812 DEALLOCATE (centers) 813 DEALLOCATE (list_cubes) 814 END IF 815 END DO ! ispin 816 first_time = .FALSE. 817 CALL timestop(handle) 818 END SUBROUTINE qs_loc_driver 819 820! ************************************************************************************************** 821!> \brief write the cube files for a set of selected states 822!> \param qs_env ... 823!> \param mo_coeff set mos from which the states to be printed are extracted 824!> \param nstates number of states to be printed 825!> \param state_list list of the indexes of the states to be printed 826!> \param centers centers and spread, all=0 if they hva not been calculated 827!> \param print_key ... 828!> \param root initial part of the cube file names 829!> \param ispin ... 830!> \param idir ... 831!> \param state0 ... 832!> \param file_position ... 833!> \par History 834!> 08.2005 created [MI] 835!> \author MI 836!> \note 837!> This routine shoul not be in this module 838! ************************************************************************************************** 839 SUBROUTINE qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, & 840 print_key, root, ispin, idir, state0, file_position) 841 842 TYPE(qs_environment_type), POINTER :: qs_env 843 TYPE(cp_fm_type), POINTER :: mo_coeff 844 INTEGER, INTENT(IN) :: nstates 845 INTEGER, DIMENSION(:), POINTER :: state_list 846 REAL(dp), DIMENSION(:, :), POINTER :: centers 847 TYPE(section_vals_type), POINTER :: print_key 848 CHARACTER(LEN=*) :: root 849 INTEGER, INTENT(IN), OPTIONAL :: ispin, idir 850 INTEGER, OPTIONAL :: state0 851 CHARACTER(LEN=default_string_length), OPTIONAL :: file_position 852 853 CHARACTER(len=*), PARAMETER :: routineN = 'qs_print_cubes', routineP = moduleN//':'//routineN 854 CHARACTER, DIMENSION(3), PARAMETER :: labels = (/'x', 'y', 'z'/) 855 856 CHARACTER :: label 857 CHARACTER(LEN=default_path_length) :: file_tmp, filename, my_pos 858 CHARACTER(LEN=default_string_length) :: title 859 INTEGER :: handle, ia, ie, istate, ivector, & 860 my_ispin, my_state0, unit_out_c 861 LOGICAL :: add_idir, add_spin, mpi_io 862 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set 863 TYPE(cell_type), POINTER :: cell 864 TYPE(cp_logger_type), POINTER :: logger 865 TYPE(dft_control_type), POINTER :: dft_control 866 TYPE(particle_list_type), POINTER :: particles 867 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set 868 TYPE(pw_env_type), POINTER :: pw_env 869 TYPE(pw_p_type) :: wf_g, wf_r 870 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool 871 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set 872 TYPE(qs_subsys_type), POINTER :: subsys 873 874 CALL timeset(routineN, handle) 875 NULLIFY (auxbas_pw_pool, pw_env, logger) 876 logger => cp_get_default_logger() 877 878 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys) 879 CALL qs_subsys_get(subsys, particles=particles) 880 881 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool) 882 883 CALL pw_pool_create_pw(auxbas_pw_pool, wf_r%pw, & 884 use_data=REALDATA3D, & 885 in_space=REALSPACE) 886 CALL pw_pool_create_pw(auxbas_pw_pool, wf_g%pw, & 887 use_data=COMPLEXDATA1D, & 888 in_space=RECIPROCALSPACE) 889 890 my_state0 = 0 891 IF (PRESENT(state0)) my_state0 = state0 892 893 add_spin = .FALSE. 894 my_ispin = 1 895 IF (PRESENT(ispin)) THEN 896 add_spin = .TRUE. 897 my_ispin = ispin 898 END IF 899 add_idir = .FALSE. 900 IF (PRESENT(idir)) THEN 901 add_idir = .TRUE. 902 label = labels(idir) 903 END IF 904 905 my_pos = "REWIND" 906 IF (PRESENT(file_position)) THEN 907 my_pos = file_position 908 END IF 909 910 DO istate = 1, nstates 911 ivector = state_list(istate) - my_state0 912 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, & 913 dft_control=dft_control, particle_set=particle_set, pw_env=pw_env) 914 915 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, & 916 qs_kind_set, cell, dft_control, particle_set, pw_env) 917 918 ! Formatting the middle part of the name 919 ivector = state_list(istate) 920 CALL xstring(root, ia, ie) 921 IF (add_idir) THEN 922 filename = root(ia:ie)//"_"//label//"_w"//TRIM(ADJUSTL(cp_to_string(ivector))) 923 ELSE 924 filename = root(ia:ie)//"_w"//TRIM(ADJUSTL(cp_to_string(ivector))) 925 END IF 926 IF (add_spin) THEN 927 file_tmp = filename 928 CALL xstring(file_tmp, ia, ie) 929 filename = file_tmp(ia:ie)//"_s"//TRIM(ADJUSTL(cp_to_string(ispin))) 930 END IF 931 932 ! Using the print_key tools to open the file with the proper name 933 mpi_io = .TRUE. 934 unit_out_c = cp_print_key_unit_nr(logger, print_key, "", middle_name=filename, & 935 extension=".cube", file_position=my_pos, log_filename=.FALSE., & 936 mpi_io=mpi_io) 937 IF (SIZE(centers, 1) == 6) THEN 938 WRITE (title, '(A7,I5.5,A2,I1.1,A1,6F10.4)') "WFN ", ivector, "_s", my_ispin, " ", & 939 centers(1:3, istate)*angstrom, centers(4:6, istate)*angstrom 940 ELSE 941 WRITE (title, '(A7,I5.5,A2,I1.1,A1,3F10.4)') "WFN ", ivector, "_s", my_ispin, " ", & 942 centers(1:3, istate)*angstrom 943 END IF 944 CALL cp_pw_to_cube(wf_r%pw, unit_out_c, title, & 945 particles=particles, & 946 stride=section_get_ivals(print_key, "STRIDE"), mpi_io=mpi_io) 947 CALL cp_print_key_finished_output(unit_out_c, logger, print_key, "", mpi_io=mpi_io) 948 END DO 949 950 CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r%pw) 951 CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g%pw) 952 CALL timestop(handle) 953 END SUBROUTINE qs_print_cubes 954 955! ************************************************************************************************** 956!> \brief Prints wannier centers 957!> \param qs_loc_env ... 958!> \param print_key ... 959!> \param center ... 960!> \param logger ... 961!> \param ispin ... 962! ************************************************************************************************** 963 SUBROUTINE print_wannier_centers(qs_loc_env, print_key, center, logger, ispin) 964 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 965 TYPE(section_vals_type), POINTER :: print_key 966 REAL(KIND=dp), INTENT(IN) :: center(:, :) 967 TYPE(cp_logger_type), POINTER :: logger 968 INTEGER, INTENT(IN) :: ispin 969 970 CHARACTER(len=*), PARAMETER :: routineN = 'print_wannier_centers', & 971 routineP = moduleN//':'//routineN 972 973 CHARACTER(default_string_length) :: iter, unit_str 974 CHARACTER(LEN=default_string_length) :: my_ext, my_form 975 INTEGER :: iunit, l, nstates 976 LOGICAL :: first_time, init_traj 977 REAL(KIND=dp) :: unit_conv 978 979 nstates = SIZE(center, 2) 980 my_form = "formatted" 981 my_ext = ".data" 982 IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key, first_time=first_time) & 983 , cp_p_file)) THEN 984 ! Find out if we want to print IONS+CENTERS or ONLY CENTERS.. 985 IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS") & 986 , cp_p_file)) THEN 987 CALL get_output_format(print_key, my_form=my_form, my_ext=my_ext) 988 END IF 989 IF (first_time .OR. (.NOT. qs_loc_env%first_time)) THEN 990 iunit = cp_print_key_unit_nr(logger, print_key, "", extension=my_ext, file_form=my_form, & 991 middle_name=TRIM(qs_loc_env%tag_mo)//"_centers_s"//TRIM(ADJUSTL(cp_to_string(ispin))), & 992 log_filename=.FALSE., on_file=.TRUE., is_new_file=init_traj) 993 IF (iunit > 0) THEN 994 ! Gather units of measure for output (if available) 995 CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str) 996 unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str)) 997 998 IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS"), cp_p_file)) THEN 999 ! Different possible formats 1000 CALL print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv) 1001 ELSE 1002 ! Default print format 1003 iter = cp_iter_string(logger%iter_info) 1004 WRITE (iunit, '(i6,/,a)') nstates, TRIM(iter) 1005 DO l = 1, nstates 1006 WRITE (iunit, '(A,4F16.8)') "X", unit_conv*center(1:4, l) 1007 END DO 1008 END IF 1009 END IF 1010 CALL cp_print_key_finished_output(iunit, logger, print_key, on_file=.TRUE.) 1011 END IF 1012 END IF 1013 END SUBROUTINE print_wannier_centers 1014 1015! ************************************************************************************************** 1016!> \brief computes spread and centers 1017!> \param qs_loc_env ... 1018!> \param print_key ... 1019!> \param center ... 1020!> \param iunit ... 1021!> \param init_traj ... 1022!> \param unit_conv ... 1023! ************************************************************************************************** 1024 SUBROUTINE print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv) 1025 TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env 1026 TYPE(section_vals_type), POINTER :: print_key 1027 REAL(KIND=dp), INTENT(IN) :: center(:, :) 1028 INTEGER, INTENT(IN) :: iunit 1029 LOGICAL, INTENT(IN) :: init_traj 1030 REAL(KIND=dp), INTENT(IN) :: unit_conv 1031 1032 CHARACTER(len=*), PARAMETER :: routineN = 'print_wannier_traj', & 1033 routineP = moduleN//':'//routineN 1034 1035 CHARACTER(len=default_string_length) :: iter, remark1, remark2, title 1036 INTEGER :: i, iskip, natom, ntot, outformat 1037 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set 1038 TYPE(atomic_kind_type), POINTER :: atomic_kind 1039 TYPE(cp_logger_type), POINTER :: logger 1040 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set 1041 1042 NULLIFY (particle_set, atomic_kind_set, atomic_kind, logger) 1043 logger => cp_get_default_logger() 1044 natom = SIZE(qs_loc_env%particle_set) 1045 ntot = natom + SIZE(center, 2) 1046 CALL allocate_particle_set(particle_set, ntot) 1047 ALLOCATE (atomic_kind_set(1)) 1048 atomic_kind => atomic_kind_set(1) 1049 CALL set_atomic_kind(atomic_kind=atomic_kind, kind_number=0, & 1050 name="X", element_symbol="X", mass=0.0_dp) 1051 ! Particles 1052 DO i = 1, natom 1053 particle_set(i)%atomic_kind => qs_loc_env%particle_set(i)%atomic_kind 1054 particle_set(i)%r = pbc(qs_loc_env%particle_set(i)%r, qs_loc_env%cell) 1055 END DO 1056 ! Wannier Centers 1057 DO i = natom + 1, ntot 1058 particle_set(i)%atomic_kind => atomic_kind 1059 particle_set(i)%r = pbc(center(1:3, i - natom), qs_loc_env%cell) 1060 END DO 1061 ! Dump the structure 1062 CALL section_vals_val_get(print_key, "FORMAT", i_val=outformat) 1063 1064 ! Header file 1065 SELECT CASE (outformat) 1066 CASE (dump_dcd, dump_dcd_aligned_cell) 1067 IF (init_traj) THEN 1068 !Lets write the header for the coordinate dcd 1069 ! Note (TL) : even the new DCD format is unfortunately too poor 1070 ! for our capabilities.. for example here the printing 1071 ! of the geometry could be nested inside several iteration 1072 ! levels.. this cannot be exactly reproduce with DCD. 1073 ! Just as a compromise let's pick-up the value of the MD iteration 1074 ! level. In any case this is not any sensible information for the standard.. 1075 iskip = section_get_ival(print_key, "EACH%MD") 1076 WRITE (iunit) "CORD", 0, -1, iskip, & 1077 0, 0, 0, 0, 0, 0, REAL(0, KIND=sp), 1, 0, 0, 0, 0, 0, 0, 0, 0, 24 1078 remark1 = "REMARK FILETYPE CORD DCD GENERATED BY CP2K" 1079 remark2 = "REMARK Support new DCD format with cell information" 1080 WRITE (iunit) 2, remark1, remark2 1081 WRITE (iunit) ntot 1082 CALL m_flush(iunit) 1083 END IF 1084 CASE (dump_xmol) 1085 iter = cp_iter_string(logger%iter_info) 1086 WRITE (UNIT=title, FMT="(A)") " Particles+Wannier centers. Iteration:"//TRIM(iter) 1087 CASE DEFAULT 1088 title = "" 1089 END SELECT 1090 CALL write_particle_coordinates(particle_set, iunit, outformat, "POS", title, qs_loc_env%cell, & 1091 unit_conv=unit_conv) 1092 CALL m_flush(iunit) 1093 CALL deallocate_particle_set(particle_set) 1094 CALL deallocate_atomic_kind_set(atomic_kind_set) 1095 END SUBROUTINE print_wannier_traj 1096 1097END MODULE qs_loc_methods 1098