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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Daverages_types.F305 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 …]
H A Dmd_energies.F261 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 …]
H A Dglbopt_callback.F50 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
H A Dmd_environment_types.F64 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 …]
H A Dmd_run.F188 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 …]
H A Dintegrator.F167 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Daverages_types.F305 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 …]
H A Dmd_energies.F261 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 …]
H A Dglbopt_callback.F50 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
H A Dmd_environment_types.F64 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 …]
H A Dmd_run.F188 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 …]
H A Dintegrator.F170 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 …]
/dports/science/elk/elk-7.2.42/src/
H A Dtddft.f90122 itimes,ntimes-1,times(itimes)
149 if ((itimes.eq.itimes0).or.(mod(itimes-1,ntsforce).eq.0)) then
H A Dwritetddft.f90112 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)
H A Dtdbackup.f9030 write(50,'(I8,G18.10)') itimes,times(itimes)
H A Dgenjr.f9021 t1=ca*afieldt(l,itimes)
30 t1=ca*afieldt(l,itimes)
H A Dforce.f90141 t2=afieldt(1,itimes)**2+afieldt(2,itimes)**2+afieldt(3,itimes)**2
210 t1=ca*afieldt(j,itimes)
H A Dtimestep.f9025 write(*,'("Error(timestep): itimes >= ntimes : ",2I8)') itimes,ntimes
135 jtot(i)=jtot(i)+ca*afieldt(i,itimes)*(chgtot-chgstot(i))
/dports/audio/csoundqt/CsoundQt-0.9.8.1/src/Examples/FLOSS Manual Examples/03 Csound Language/
H A D03F10_Events_collected.csd16 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
H A D03F09_Events_sprintf.csd16 itimes = 7 ;number of events to produce
29 loop_lt icnt, 1, itimes, loop ;end of the i-time loop
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dbarostat_utils.F101 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dbarostat_utils.F101 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, &
/dports/audio/csound/csound-6.15.0/tests/soak/
H A Dosciln.csd23 itimes = p6
27 aimpl osciln 1, ipitch, ifn, itimes ;use as excitation signal
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/
H A Ddetpr.F402 data itimes/0/
403 save itimes
406 itimes=itimes+1
409 if (itimes.eq.istnevci) owrite=.true.
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F165 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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