/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | farming_methods.F | 126 INTEGER :: i, iunit, n_rep_val, num_slaves, & local 148 n_rep_val=n_rep_val) 149 IF (n_rep_val > 0) THEN 158 n_rep_val=n_rep_val) 159 IF (n_rep_val > 0) THEN 212 keyword_name="JOB_ID", n_rep_val=n_rep_val) 213 IF (n_rep_val == 0) THEN 222 keyword_name="DEPENDENCIES", n_rep_val=n_rep_val) 223 IF (n_rep_val == 0) THEN
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H A D | embed_main.F | 65 n_rep_val, ngroup_wish, output_unit, & local 81 CALL section_vals_val_get(force_env_section, "EMBED%GROUP_PARTITION", n_rep_val=n_rep_val) 82 IF (n_rep_val > 0) THEN 89 CALL section_vals_val_get(force_env_section, "EMBED%NGROUPS", n_rep_val=n_rep_val) 90 IF (n_rep_val > 0) THEN
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H A D | mixed_main.F | 65 n_rep_val, ngroup_wish, output_unit, & local 81 CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", n_rep_val=n_rep_val) 82 IF (n_rep_val > 0) THEN 89 CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", n_rep_val=n_rep_val) 90 IF (n_rep_val > 0) THEN
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H A D | qmmmx_util.F | 126 n_rep_val, natoms, output_unit, QM_extended_seed_min_label_val local 164 …CALL section_vals_val_get(force_mixing_section, "ADAPTIVE_EXCLUDE_MOLECULES", n_rep_val=n_rep_excl… 202 …section_vals_val_get(qm_kind_section, "MM_INDEX", i_rep_section=i_rep_section, n_rep_val=n_rep_val) 203 DO i_rep_val = 1, n_rep_val 225 …section_vals_val_get(qm_kind_section, "MM_INDEX", i_rep_section=i_rep_section, n_rep_val=n_rep_val) 226 DO i_rep_val = 1, n_rep_val 246 …section_vals_val_get(qm_kind_section, "MM_INDEX", i_rep_section=i_rep_section, n_rep_val=n_rep_val) 247 DO i_rep_val = 1, n_rep_val 653 … CALL section_vals_val_get(force_mixing_section, "QM_KIND_ELEMENT_MAPPING", n_rep_val=n_elements) 789 CALL section_vals_val_get(restart_section, "INDICES", n_rep_val=n_reps) [all …]
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H A D | topology_input.F | 186 n_rep_val=nrep) 192 n_rep_val=nrep) 264 n_rep_val=nrep) 270 n_rep_val=nrep) 341 n_rep_val=nrep) 347 n_rep_val=nrep) 393 n_rep_val=n_rep) 416 n_rep_val=n_rep) 450 n_rep_val=nrep, explicit=explicit) 530 n_rep_val=nrep) [all …]
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H A D | qmmm_init.F | 752 … CALL section_vals_val_get(mm_kinds, "CORR_RADIUS", i_rep_section=ikind, n_rep_val=n_rep_val) 1197 … CALL section_vals_val_get(qmmm_link_section, "RADIUS", i_rep_section=ikind, n_rep_val=n_rep_val) 1202 IF (n_rep_val == 1) THEN 1207 …LL section_vals_val_get(qmmm_link_section, "CORR_RADIUS", i_rep_section=ikind, n_rep_val=n_rep_val) 1208 IF (n_rep_val == 1) THEN 1282 n_moves, n_rep_val, nlinks local 1333 … CALL section_vals_val_get(move_section, "CORR_RADIUS", n_rep_val=n_rep_val, i_rep_section=i_add) 1335 IF (n_rep_val == 1) & 1360 … CALL section_vals_val_get(add_section, "CORR_RADIUS", n_rep_val=n_rep_val, i_rep_section=i_add) 1362 IF (n_rep_val == 1) & [all …]
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H A D | mode_selective.F | 272 n_rep_val, natoms, ncoord local 285 CALL section_vals_val_get(ms_vib_section, "RANGE", n_rep_val=n_rep_val) 287 IF (n_rep_val .NE. 0) THEN 302 CALL section_vals_val_get(involved_at_section, "INVOLVED_ATOMS", n_rep_val=n_rep_val) 304 DO k = 1, n_rep_val 314 DO m = 1, n_rep_val 322 CALL section_vals_val_get(involved_at_section, "RANGE", n_rep_val=n_rep_val) 323 IF (n_rep_val .NE. 0) THEN 338 CALL section_vals_val_get(ms_vib_section, "ATOMS", n_rep_val=n_rep_val) 340 DO k = 1, n_rep_val [all …]
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H A D | force_fields_input.F | 639 n_rep_val=n_calc_args) 690 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 693 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 737 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 740 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 788 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 791 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 830 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 833 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 871 CALL section_vals_val_get(section, "A", i_rep_section=isec, n_rep_val=i) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | farming_methods.F | 126 INTEGER :: i, iunit, n_rep_val, num_slaves, & local 148 n_rep_val=n_rep_val) 149 IF (n_rep_val > 0) THEN 158 n_rep_val=n_rep_val) 159 IF (n_rep_val > 0) THEN 212 keyword_name="JOB_ID", n_rep_val=n_rep_val) 213 IF (n_rep_val == 0) THEN 222 keyword_name="DEPENDENCIES", n_rep_val=n_rep_val) 223 IF (n_rep_val == 0) THEN
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H A D | embed_main.F | 65 n_rep_val, ngroup_wish, output_unit, & local 81 CALL section_vals_val_get(force_env_section, "EMBED%GROUP_PARTITION", n_rep_val=n_rep_val) 82 IF (n_rep_val > 0) THEN 89 CALL section_vals_val_get(force_env_section, "EMBED%NGROUPS", n_rep_val=n_rep_val) 90 IF (n_rep_val > 0) THEN
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H A D | mixed_main.F | 65 n_rep_val, ngroup_wish, output_unit, & local 81 CALL section_vals_val_get(force_env_section, "MIXED%GROUP_PARTITION", n_rep_val=n_rep_val) 82 IF (n_rep_val > 0) THEN 89 CALL section_vals_val_get(force_env_section, "MIXED%NGROUPS", n_rep_val=n_rep_val) 90 IF (n_rep_val > 0) THEN
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H A D | qmmmx_util.F | 126 n_rep_val, natoms, output_unit, QM_extended_seed_min_label_val local 164 …CALL section_vals_val_get(force_mixing_section, "ADAPTIVE_EXCLUDE_MOLECULES", n_rep_val=n_rep_excl… 202 …section_vals_val_get(qm_kind_section, "MM_INDEX", i_rep_section=i_rep_section, n_rep_val=n_rep_val) 203 DO i_rep_val = 1, n_rep_val 225 …section_vals_val_get(qm_kind_section, "MM_INDEX", i_rep_section=i_rep_section, n_rep_val=n_rep_val) 226 DO i_rep_val = 1, n_rep_val 246 …section_vals_val_get(qm_kind_section, "MM_INDEX", i_rep_section=i_rep_section, n_rep_val=n_rep_val) 247 DO i_rep_val = 1, n_rep_val 653 … CALL section_vals_val_get(force_mixing_section, "QM_KIND_ELEMENT_MAPPING", n_rep_val=n_elements) 789 CALL section_vals_val_get(restart_section, "INDICES", n_rep_val=n_reps) [all …]
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H A D | topology_input.F | 186 n_rep_val=nrep) 192 n_rep_val=nrep) 264 n_rep_val=nrep) 270 n_rep_val=nrep) 341 n_rep_val=nrep) 347 n_rep_val=nrep) 393 n_rep_val=n_rep) 416 n_rep_val=n_rep) 450 n_rep_val=nrep, explicit=explicit) 530 n_rep_val=nrep) [all …]
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H A D | qmmm_init.F | 752 … CALL section_vals_val_get(mm_kinds, "CORR_RADIUS", i_rep_section=ikind, n_rep_val=n_rep_val) 1197 … CALL section_vals_val_get(qmmm_link_section, "RADIUS", i_rep_section=ikind, n_rep_val=n_rep_val) 1202 IF (n_rep_val == 1) THEN 1207 …LL section_vals_val_get(qmmm_link_section, "CORR_RADIUS", i_rep_section=ikind, n_rep_val=n_rep_val) 1208 IF (n_rep_val == 1) THEN 1282 n_moves, n_rep_val, nlinks local 1333 … CALL section_vals_val_get(move_section, "CORR_RADIUS", n_rep_val=n_rep_val, i_rep_section=i_add) 1335 IF (n_rep_val == 1) & 1360 … CALL section_vals_val_get(add_section, "CORR_RADIUS", n_rep_val=n_rep_val, i_rep_section=i_add) 1362 IF (n_rep_val == 1) & [all …]
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H A D | qs_tddfpt2_restart.F | 165 … INTEGER :: handle, ispin, istate, iunit, n_rep_val, & local 177 CALL section_vals_val_get(tddfpt_section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val) 178 IF (n_rep_val > 0) THEN
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H A D | mode_selective.F | 271 n_rep_val, natoms, ncoord local 284 CALL section_vals_val_get(ms_vib_section, "RANGE", n_rep_val=n_rep_val) 286 IF (n_rep_val .NE. 0) THEN 301 CALL section_vals_val_get(involved_at_section, "INVOLVED_ATOMS", n_rep_val=n_rep_val) 303 DO k = 1, n_rep_val 313 DO m = 1, n_rep_val 321 CALL section_vals_val_get(involved_at_section, "RANGE", n_rep_val=n_rep_val) 322 IF (n_rep_val .NE. 0) THEN 337 CALL section_vals_val_get(ms_vib_section, "ATOMS", n_rep_val=n_rep_val) 339 DO k = 1, n_rep_val [all …]
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H A D | force_fields_input.F | 639 n_rep_val=n_calc_args) 690 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 693 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 737 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 740 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 788 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 791 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 830 CALL section_vals_val_get(section, "RMIN", i_rep_section=isec, n_rep_val=n_rep) 833 CALL section_vals_val_get(section, "RMAX", i_rep_section=isec, n_rep_val=n_rep) 871 CALL section_vals_val_get(section, "A", i_rep_section=isec, n_rep_val=i) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_util.F | 109 INTEGER :: jj, n_rep_val, unit_nr local 120 n_rep_val=n_rep_val) 121 IF (n_rep_val > 0) THEN
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H A D | dimer_types.F | 125 … INTEGER :: i, isize, j, k, n_rep_val, natom, unit_nr local 153 CALL section_vals_val_get(nvec_section, "_DEFAULT_KEYWORD_", n_rep_val=n_rep_val) 155 DO i = 1, n_rep_val
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H A D | pint_methods.F | 1129 n_rep_val=n_rep_val) 1130 IF (n_rep_val > 0) THEN 1131 CPASSERT(n_rep_val == 1) 1296 n_rep_val=n_rep_val) 1298 WRITE (stmp, *) n_rep_val 1423 n_rep_val=n_rep_val) 1424 IF (n_rep_val > 0) THEN 1568 n_rep_val=n_rep_val) 1569 IF (n_rep_val > 0) THEN 1593 n_rep_val=n_rep_val) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_util.F | 109 INTEGER :: jj, n_rep_val, unit_nr local 120 n_rep_val=n_rep_val) 121 IF (n_rep_val > 0) THEN
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H A D | dimer_types.F | 126 … INTEGER :: i, isize, j, k, n_rep_val, natom, unit_nr local 154 CALL section_vals_val_get(nvec_section, "_DEFAULT_KEYWORD_", n_rep_val=n_rep_val) 156 DO i = 1, n_rep_val
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H A D | pint_methods.F | 1141 n_rep_val=n_rep_val) 1142 IF (n_rep_val > 0) THEN 1143 CPASSERT(n_rep_val == 1) 1309 n_rep_val=n_rep_val) 1311 WRITE (stmp, *) n_rep_val 1438 n_rep_val=n_rep_val) 1439 IF (n_rep_val > 0) THEN 1584 n_rep_val=n_rep_val) 1585 IF (n_rep_val > 0) THEN 1609 n_rep_val=n_rep_val) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | al_system_init.F | 121 n_rep_val=n_rep) 145 n_rep_val=n_rep)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | al_system_init.F | 121 n_rep_val=n_rep) 145 n_rep_val=n_rep)
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