/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_post_gpw.F | 988 mpi_io=mpi_io) 1074 mpi_io=mpi_io) 2138 mpi_io=mpi_io) 2290 mpi_io=mpi_io) 2874 mpi_io=mpi_io) 2892 mpi_io=mpi_io) 2922 mpi_io=mpi_io) 2940 mpi_io=mpi_io) 2987 mpi_io=mpi_io) 3000 mpi_io=mpi_io) [all …]
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H A D | qs_scf_post_tb.F | 1116 mpi_io = .TRUE. 1132 mpi_io=mpi_io) 1137 mpi_io = .TRUE. 1162 mpi_io = .TRUE. 1293 mpi_io = .TRUE. 1327 mpi_io = .TRUE. 1359 mpi_io = .TRUE. 1463 mpi_io = .TRUE. 1478 stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io) 1604 log_filename=.FALSE., mpi_io=mpi_io) [all …]
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H A D | cp_realspace_grid_cube.F | 41 SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, mpi_io) argument 47 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, mpi_io local 70 mpi_io=mpi_io) 74 mpi_io=mpi_io)
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H A D | qs_sccs.F | 329 mpi_io = .TRUE. 333 mpi_io=mpi_io, fout=mpi_filename) 335 IF (.NOT. mpi_io) THEN 345 mpi_io=mpi_io) 346 CALL cp_print_key_finished_output(cube_unit, logger, input, TRIM(cube_path), mpi_io=mpi_io) 413 mpi_io = .TRUE. 417 mpi_io=mpi_io, fout=mpi_filename) 429 mpi_io=mpi_io) 720 mpi_io = .TRUE. 724 mpi_io=mpi_io, fout=mpi_filename) [all …]
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H A D | minbas_wfn_analysis.F | 501 LOGICAL :: explicit, mpi_io local 547 mpi_io = .TRUE. 550 mpi_io=mpi_io) 553 … CALL cp_pw_to_cube(wf_r%pw, iw, title, particles=particles, stride=stride, mpi_io=mpi_io) 554 … CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io) 565 mpi_io = .TRUE. 568 mpi_io=mpi_io) 571 … CALL cp_pw_to_cube(wf_r%pw, iw, title, particles=particles, stride=stride, mpi_io=mpi_io) 572 … CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io)
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H A D | molecular_states.F | 117 LOGICAL :: explicit, mpi_io local 332 mpi_io = .TRUE. 335 mpi_io=mpi_io) 338 … "MOLECULAR_STATES%CUBES%STRIDE"), mpi_io=mpi_io) 340 "MOLECULAR_STATES%CUBES", mpi_io=mpi_io)
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H A D | qs_energy_window.F | 95 LOGICAL :: mpi_io, print_cube, restrict_range local 287 mpi_io = .TRUE. 290 log_filename=.FALSE., mpi_io=mpi_io) 292 … CALL cp_pw_to_cube(rho_r%pw, print_unit, title, particles=particles, stride=stride, mpi_io=mpi_io) 294 "PRINT%ENERGY_WINDOWS", mpi_io=mpi_io)
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H A D | stm_images.F | 282 LOGICAL :: mpi_io local 382 mpi_io = .TRUE. 385 log_filename=.FALSE., mpi_io=mpi_io) 389 mpi_io=mpi_io) 391 CALL cp_print_key_finished_output(unit_nr, logger, stm_section, mpi_io=mpi_io)
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H A D | qs_cdft_utils.F | 109 LOGICAL :: build, in_memory, mpi_io local 423 mpi_io = .TRUE. 428 log_filename=.FALSE., mpi_io=mpi_io) 434 …cube(becke_control%cavity%pw, unit_nr, "CAVITY", particles=particles, stride=stride, mpi_io=mpi_io) 435 …nt_key_finished_output(unit_nr, logger, cdft_constraint_section, "PROGRAM_RUN_INFO", mpi_io=mpi_io) 1278 LOGICAL :: mpi_io local 1297 mpi_io = .TRUE. 1302 log_filename=.FALSE., mpi_io=mpi_io) 1313 mpi_io=mpi_io) 1314 …nt_key_finished_output(unit_nr, logger, cdft_constraint_section, "PROGRAM_RUN_INFO", mpi_io=mpi_io)
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H A D | transport.F | 665 LOGICAL :: do_current_cube, do_transport, mpi_io local 738 mpi_io = .TRUE. 741 log_filename=.FALSE., mpi_io=mpi_io) 744 mpi_io=mpi_io) 746 mpi_io=mpi_io)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_post_gpw.F | 990 mpi_io=mpi_io) 1076 mpi_io=mpi_io) 2194 mpi_io=mpi_io) 2346 mpi_io=mpi_io) 2930 mpi_io=mpi_io) 2948 mpi_io=mpi_io) 2978 mpi_io=mpi_io) 2996 mpi_io=mpi_io) 3043 mpi_io=mpi_io) 3056 mpi_io=mpi_io) [all …]
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H A D | qs_scf_post_tb.F | 1139 mpi_io = .TRUE. 1155 mpi_io=mpi_io) 1160 mpi_io = .TRUE. 1185 mpi_io = .TRUE. 1316 mpi_io = .TRUE. 1350 mpi_io = .TRUE. 1382 mpi_io = .TRUE. 1486 mpi_io = .TRUE. 1501 stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io) 1627 log_filename=.FALSE., mpi_io=mpi_io) [all …]
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H A D | qs_sccs.F | 329 mpi_io = .TRUE. 333 mpi_io=mpi_io, fout=mpi_filename) 346 mpi_io=mpi_io) 418 mpi_io=mpi_io, fout=mpi_filename) 431 mpi_io=mpi_io) 684 mpi_io = .TRUE. 688 mpi_io=mpi_io, fout=mpi_filename) 749 mpi_io = .TRUE. 753 mpi_io=mpi_io, fout=mpi_filename) 784 mpi_io = .TRUE. [all …]
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H A D | cp_realspace_grid_cube.F | 41 SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, mpi_io) argument 47 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, mpi_io local 70 mpi_io=mpi_io) 74 mpi_io=mpi_io)
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H A D | minbas_wfn_analysis.F | 501 LOGICAL :: explicit, mpi_io local 547 mpi_io = .TRUE. 550 mpi_io=mpi_io) 553 … CALL cp_pw_to_cube(wf_r%pw, iw, title, particles=particles, stride=stride, mpi_io=mpi_io) 554 … CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io) 565 mpi_io = .TRUE. 568 mpi_io=mpi_io) 571 … CALL cp_pw_to_cube(wf_r%pw, iw, title, particles=particles, stride=stride, mpi_io=mpi_io) 572 … CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io)
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H A D | molecular_states.F | 117 LOGICAL :: explicit, mpi_io local 332 mpi_io = .TRUE. 335 mpi_io=mpi_io) 338 … "MOLECULAR_STATES%CUBES%STRIDE"), mpi_io=mpi_io) 340 "MOLECULAR_STATES%CUBES", mpi_io=mpi_io)
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H A D | qs_energy_window.F | 95 LOGICAL :: mpi_io, print_cube, restrict_range local 287 mpi_io = .TRUE. 290 log_filename=.FALSE., mpi_io=mpi_io) 292 … CALL cp_pw_to_cube(rho_r%pw, print_unit, title, particles=particles, stride=stride, mpi_io=mpi_io) 294 "PRINT%ENERGY_WINDOWS", mpi_io=mpi_io)
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H A D | stm_images.F | 282 LOGICAL :: mpi_io local 382 mpi_io = .TRUE. 385 log_filename=.FALSE., mpi_io=mpi_io) 389 mpi_io=mpi_io) 391 CALL cp_print_key_finished_output(unit_nr, logger, stm_section, mpi_io=mpi_io)
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H A D | qs_cdft_utils.F | 110 LOGICAL :: build, in_memory, mpi_io local 429 mpi_io = .TRUE. 434 log_filename=.FALSE., mpi_io=mpi_io) 440 …cube(becke_control%cavity%pw, unit_nr, "CAVITY", particles=particles, stride=stride, mpi_io=mpi_io) 441 …nt_key_finished_output(unit_nr, logger, cdft_constraint_section, "PROGRAM_RUN_INFO", mpi_io=mpi_io) 1284 LOGICAL :: mpi_io local 1303 mpi_io = .TRUE. 1308 log_filename=.FALSE., mpi_io=mpi_io) 1319 mpi_io=mpi_io) 1320 …nt_key_finished_output(unit_nr, logger, cdft_constraint_section, "PROGRAM_RUN_INFO", mpi_io=mpi_io)
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H A D | transport.F | 665 LOGICAL :: do_current_cube, do_transport, mpi_io local 738 mpi_io = .TRUE. 741 log_filename=.FALSE., mpi_io=mpi_io) 744 mpi_io=mpi_io) 746 mpi_io=mpi_io)
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H A D | qs_loc_methods.F | 870 LOGICAL :: add_idir, add_spin, mpi_io local 942 mpi_io = .TRUE. 945 mpi_io=mpi_io) 955 stride=section_get_ivals(print_key, "STRIDE"), mpi_io=mpi_io) 956 CALL cp_print_key_finished_output(unit_out_c, logger, print_key, "", mpi_io=mpi_io)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/input/ |
H A D | cp_output_handling.F | 829 … file_action, file_status, do_backup, on_file, is_new_file, mpi_io, & 841 LOGICAL, INTENT(INOUT), OPTIONAL :: mpi_io local 883 IF (PRESENT(mpi_io)) THEN 885 IF (cp_mpi_io_get() .AND. logger%para_env%num_pe > 1 .AND. mpi_io) THEN 891 CALL mp_file_get_amode(mpi_io, replace, mpi_amode, TRIM(my_file_form), & 899 mpi_io = my_mpi_io 1043 mpi_io) argument 1049 mpi_io local 1065 IF (PRESENT(mpi_io)) my_mpi_io = mpi_io
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/dports/science/cp2k-data/cp2k-7.1.0/src/input/ |
H A D | cp_output_handling.F | 829 … file_action, file_status, do_backup, on_file, is_new_file, mpi_io, & 841 LOGICAL, INTENT(INOUT), OPTIONAL :: mpi_io local 883 IF (PRESENT(mpi_io)) THEN 885 IF (cp_mpi_io_get() .AND. logger%para_env%num_pe > 1 .AND. mpi_io) THEN 891 CALL mp_file_get_amode(mpi_io, replace, mpi_amode, TRIM(my_file_form), & 899 mpi_io = my_mpi_io 1043 mpi_io) argument 1049 mpi_io local 1065 IF (PRESENT(mpi_io)) my_mpi_io = mpi_io
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/emd/ |
H A D | rt_propagation_output.F | 686 LOGICAL :: mpi_io local 742 mpi_io = .TRUE. 745 log_filename=.FALSE., mpi_io=mpi_io) 748 mpi_io=mpi_io) 751 mpi_io=mpi_io)
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/dports/science/cp2k-data/cp2k-7.1.0/src/emd/ |
H A D | rt_propagation_output.F | 686 LOGICAL :: mpi_io local 742 mpi_io = .TRUE. 745 log_filename=.FALSE., mpi_io=mpi_io) 748 mpi_io=mpi_io) 751 mpi_io=mpi_io)
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