/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | averages_types.F | 305 averages%itimes_start = itimes 396 "AVECPU", averages%avecpu, itimes, & 399 "AVEPOT", averages%avepot, itimes, & 400 "AVEKIN", averages%avekin, itimes, & 401 "AVETEMP", averages%avetemp, itimes, & 404 "AVEVOL", averages%avevol, itimes, & 408 "AVEALPHA", averages%aveal, itimes, & 409 "AVEBETA", averages%avebe, itimes, & 410 "AVEGAMMA", averages%avega, itimes, & 411 "AVE_ECONS", averages%econs, itimes [all …]
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H A D | md_energies.F | 261 INTEGER, POINTER :: itimes local 302 CALL get_md_env(md_env=md_env, itimes=itimes, t=time, used_time=used_time, & 342 IF (init .AND. (itimes == 0)) THEN 376 itimes = reftraj%itimes 393 IF ((.NOT. init) .OR. (itimes == 0) .OR. simpar%ensemble == reftraj_ensemble) THEN 428 WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v 457 CALL print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time) 460 CALL print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) 478 WRITE (tempkind, fmd) itimes, time*femtoseconds, md_ener%temp_kind(1:nkind) 610 INTEGER, POINTER :: itimes local [all …]
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H A D | glbopt_callback.F | 50 INTEGER, POINTER :: itimes local 63 NULLIFY (md_ener, itimes) 64 CALL get_md_env(md_env=md_env, md_ener=md_ener, itimes=itimes, force_env=force_env) 65 mdctrl_data%itimes = itimes
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H A D | md_environment_types.F | 64 INTEGER, POINTER :: itimes component 115 NULLIFY (md_env%itimes) 130 ALLOCATE (md_env%itimes) 134 md_env%itimes = -1 166 DEALLOCATE (md_env%itimes) 214 SUBROUTINE get_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, & argument 221 INTEGER, OPTIONAL, POINTER :: itimes local 248 IF (PRESENT(itimes)) itimes => md_env%itimes 318 SUBROUTINE set_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, & argument 323 INTEGER, OPTIONAL, POINTER :: itimes local [all …]
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H A D | md_run.F | 188 INTEGER, POINTER :: itimes local 215 NULLIFY (particles, cell, simpar, itimes, used_time, subsys, & 310 CALL get_md_env(md_env, force_env=force_env, itimes=itimes, constant=constant, & 354 CALL cp_iterate(logger%iter_info, iter_nr=itimes) 376 force_env%qs_env%sim_step = itimes 382 CALL metadyn_initialise_plumed(force_env, simpar, itimes) 430 itimes = reftraj%info%first_snapshot - 1 447 IF (itimes >= simpar%max_steps) CALL cp_abort(__LOCATION__, & 453 itimes = itimes + 1 458 force_env%qs_env%sim_step = itimes [all …]
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H A D | integrator.F | 167 itimes=itimes) 429 para_env=para_env, ehrenfest_md=ehrenfest_md, itimes=itimes) 627 para_env=para_env, itimes=itimes) 761 para_env=para_env, itimes=itimes) 971 itimes=itimes) 1221 para_env=para_env, itimes=itimes) 1543 CALL get_md_env(md_env, itimes=itimes) 1683 first_time=first_time, para_env=para_env, itimes=itimes) 1929 first_time=first_time, para_env=para_env, itimes=itimes) 2189 para_env=para_env, barostat=barostat, itimes=itimes) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | averages_types.F | 305 averages%itimes_start = itimes 396 "AVECPU", averages%avecpu, itimes, & 399 "AVEPOT", averages%avepot, itimes, & 400 "AVEKIN", averages%avekin, itimes, & 401 "AVETEMP", averages%avetemp, itimes, & 404 "AVEVOL", averages%avevol, itimes, & 408 "AVEALPHA", averages%aveal, itimes, & 409 "AVEBETA", averages%avebe, itimes, & 410 "AVEGAMMA", averages%avega, itimes, & 411 "AVE_ECONS", averages%econs, itimes [all …]
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H A D | md_energies.F | 261 INTEGER, POINTER :: itimes local 302 CALL get_md_env(md_env=md_env, itimes=itimes, t=time, used_time=used_time, & 342 IF (init .AND. (itimes == 0)) THEN 376 itimes = reftraj%itimes 393 IF ((.NOT. init) .OR. (itimes == 0) .OR. simpar%ensemble == reftraj_ensemble) THEN 428 WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v 457 CALL print_thermostats_status(thermostats, para_env, my_pos, my_act, itimes, time) 460 CALL print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) 478 WRITE (tempkind, fmd) itimes, time*femtoseconds, md_ener%temp_kind(1:nkind) 610 INTEGER, POINTER :: itimes local [all …]
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H A D | glbopt_callback.F | 50 INTEGER, POINTER :: itimes local 63 NULLIFY (md_ener, itimes) 64 CALL get_md_env(md_env=md_env, md_ener=md_ener, itimes=itimes, force_env=force_env) 65 mdctrl_data%itimes = itimes
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H A D | md_environment_types.F | 64 INTEGER, POINTER :: itimes component 115 NULLIFY (md_env%itimes) 130 ALLOCATE (md_env%itimes) 134 md_env%itimes = -1 166 DEALLOCATE (md_env%itimes) 214 SUBROUTINE get_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, & argument 221 INTEGER, OPTIONAL, POINTER :: itimes local 248 IF (PRESENT(itimes)) itimes => md_env%itimes 318 SUBROUTINE set_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, & argument 323 INTEGER, OPTIONAL, POINTER :: itimes local [all …]
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H A D | md_run.F | 188 INTEGER, POINTER :: itimes local 215 NULLIFY (particles, cell, simpar, itimes, used_time, subsys, & 310 CALL get_md_env(md_env, force_env=force_env, itimes=itimes, constant=constant, & 354 CALL cp_iterate(logger%iter_info, iter_nr=itimes) 376 force_env%qs_env%sim_step = itimes 382 CALL metadyn_initialise_plumed(force_env, simpar, itimes) 430 itimes = reftraj%info%first_snapshot - 1 447 IF (itimes >= simpar%max_steps) CALL cp_abort(__LOCATION__, & 453 itimes = itimes + 1 458 force_env%qs_env%sim_step = itimes [all …]
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H A D | integrator.F | 170 itimes=itimes) 431 para_env=para_env, ehrenfest_md=ehrenfest_md, itimes=itimes) 629 para_env=para_env, itimes=itimes) 764 para_env=para_env, itimes=itimes) 976 itimes=itimes) 1228 para_env=para_env, itimes=itimes) 1551 CALL get_md_env(md_env, itimes=itimes) 1691 first_time=first_time, para_env=para_env, itimes=itimes) 1937 first_time=first_time, para_env=para_env, itimes=itimes) 2197 para_env=para_env, barostat=barostat, itimes=itimes) [all …]
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/dports/science/elk/elk-7.2.42/src/ |
H A D | tddft.f90 | 122 itimes,ntimes-1,times(itimes) 149 if ((itimes.eq.itimes0).or.(mod(itimes-1,ntsforce).eq.0)) then
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H A D | writetddft.f90 | 112 write(50,'(I8,G18.10)') itimes,times(itimes) 124 write(50,'(I8,G18.10)') itimes,times(itimes) 136 write(50,'(4G18.10)') times(itimes),afindt(:,0)
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H A D | tdbackup.f90 | 30 write(50,'(I8,G18.10)') itimes,times(itimes)
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H A D | genjr.f90 | 21 t1=ca*afieldt(l,itimes) 30 t1=ca*afieldt(l,itimes)
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H A D | force.f90 | 141 t2=afieldt(1,itimes)**2+afieldt(2,itimes)**2+afieldt(3,itimes)**2 210 t1=ca*afieldt(j,itimes)
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H A D | timestep.f90 | 25 write(*,'("Error(timestep): itimes >= ntimes : ",2I8)') itimes,ntimes 135 jtot(i)=jtot(i)+ca*afieldt(i,itimes)*(chgtot-chgstot(i))
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/dports/audio/csoundqt/CsoundQt-0.9.8.1/src/Examples/FLOSS Manual Examples/03 Csound Language/ |
H A D | 03F10_Events_collected.csd | 16 itimes = 7; number of events to produce 27 loop_lt icnt, 1, itimes, loop; end of the i-time loop 34 itimes = 7; number of events to produce 47 loop_lt icnt, 1, itimes, loop; end of the i-time loop
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H A D | 03F09_Events_sprintf.csd | 16 itimes = 7 ;number of events to produce 29 loop_lt icnt, 1, itimes, loop ;end of the i-time loop
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | barostat_utils.F | 101 SUBROUTINE print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) argument 106 INTEGER, INTENT(IN) :: itimes local 131 WRITE (UNIT=baro, FMT="(I10, F20.3,4F20.10)") itimes, time*femtoseconds, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | barostat_utils.F | 101 SUBROUTINE print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) argument 106 INTEGER, INTENT(IN) :: itimes local 131 WRITE (UNIT=baro, FMT="(I10, F20.3,4F20.10)") itimes, time*femtoseconds, &
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/dports/audio/csound/csound-6.15.0/tests/soak/ |
H A D | osciln.csd | 23 itimes = p6 27 aimpl osciln 1, ipitch, ifn, itimes ;use as excitation signal
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
H A D | detpr.F | 402 data itimes/0/ 403 save itimes 406 itimes=itimes+1 409 if (itimes.eq.istnevci) owrite=.true.
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | tamc_run.F | 165 INTEGER, POINTER :: itimes local 216 NULLIFY (particles, cell, simpar, itimes, used_time, subsys, & 294 CALL get_md_env(md_env, force_env=force_env, itimes=itimes, constant=constant, & 402 CALL section_vals_val_get(md_section, "STEP_START_VAL", i_val=itimes) 407 initialStep = itimes 408 CALL cp_iterate(logger%iter_info, iter_nr=itimes) 482 itimes = reftraj%info%first_snapshot - 1 542 itimes = itimes + 1 551 force_env%qs_env%sim_step = itimes 595 CALL cp_iterate(logger%iter_info, last=.TRUE., iter_nr=itimes) [all …]
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