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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dfarming_methods.F126 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
H A Dembed_main.F65 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
H A Dmixed_main.F65 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
H A Dqmmmx_util.F126 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 …]
H A Dtopology_input.F186 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 …]
H A Dqmmm_init.F752 … 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 …]
H A Dmode_selective.F272 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 …]
H A Dforce_fields_input.F639 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dfarming_methods.F126 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
H A Dembed_main.F65 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
H A Dmixed_main.F65 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
H A Dqmmmx_util.F126 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 …]
H A Dtopology_input.F186 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 …]
H A Dqmmm_init.F752 … 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 …]
H A Dqs_tddfpt2_restart.F165 … 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
H A Dmode_selective.F271 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 …]
H A Dforce_fields_input.F639 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_util.F109 INTEGER :: jj, n_rep_val, unit_nr local
120 n_rep_val=n_rep_val)
121 IF (n_rep_val > 0) THEN
H A Ddimer_types.F125 … 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
H A Dpint_methods.F1129 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_util.F109 INTEGER :: jj, n_rep_val, unit_nr local
120 n_rep_val=n_rep_val)
121 IF (n_rep_val > 0) THEN
H A Ddimer_types.F126 … 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
H A Dpint_methods.F1141 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dal_system_init.F121 n_rep_val=n_rep)
145 n_rep_val=n_rep)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dal_system_init.F121 n_rep_val=n_rep)
145 n_rep_val=n_rep)

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