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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_ener_types.F71 ALLOCATE (md_ener)
75 md_ener%ref_count = 1
99 md_ener%ref_count = md_ener%ref_count + 1
117 md_ener%ref_count = md_ener%ref_count - 1
156 md_ener%ekin = 0.0_dp
161 md_ener%ekin_qm = 0.0_dp
162 md_ener%temp_qm = 0.0_dp
165 md_ener%constant = 0.0_dp
180 md_ener%baro_kin = 0.0_dp
181 md_ener%baro_pot = 0.0_dp
[all …]
H A Dmd_conserved_quantities.F163 md_ener%constant = md_ener%ekin + md_ener%epot
264 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell
268 … md_ener%constant = md_ener%constant + md_ener%thermostat_shell_kin + md_ener%thermostat_shell_pot
297 md_ener%constant = md_ener%ekin + md_ener%epot + &
331 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell + &
336 … md_ener%constant = md_ener%constant + md_ener%thermostat_shell_kin + md_ener%thermostat_shell_pot
371 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell &
415 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell &
422 … md_ener%constant = md_ener%constant + md_ener%thermostat_shell_kin + md_ener%thermostat_shell_pot
449 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%baro_kin + md_ener%baro_pot
[all …]
H A Dmd_energies.F125 CPASSERT(ASSOCIATED(md_ener))
136 md_ener%nfree = simpar%nfree
137 md_ener%nfree_shell = -HUGE(0)
147 md_ener%nfree_kind = 0
159 md_ener%epot = 0.0_dp
303 simpar=simpar, force_env=force_env, init=init, md_ener=md_ener, &
360 IF (simpar%e0 == 0._dp) simpar%e0 = md_ener%epot + md_ener%ekin
361 hugoniot = md_ener%epot + md_ener%ekin - simpar%e0 - 0.5_dp*(pv_xx_nc + simpar%p0)* &
369 hugoniot = md_ener%epot + md_ener%ekin - simpar%e0 - 0.5_dp*(pv_xx_nc + simpar%p0)* &
405 …itimes, time*femtoseconds, md_ener%ekin, md_ener%temp_part, md_ener%epot, md_ener%constant, used_t…
[all …]
H A Dmd_vel_utils.F1456 md_ener%ekin = md_ener%ekin + 0.5_dp*mass*v2
1457 md_ener%vcom(1) = md_ener%vcom(1) + mass*v(1)
1462 md_ener%vcom = md_ener%vcom/md_ener%total_mass
1463 md_ener%constant = md_ener%constant - ekin_old + md_ener%ekin
1465 md_ener%temp_part = 2.0_dp*md_ener%ekin/REAL(md_ener%nfree, KIND=dp)*kelvin
1503 md_ener%temp_part = 2.0_dp*md_ener%ekin/REAL(md_ener%nfree, KIND=dp)*kelvin
1505 md_ener%constant = md_ener%constant - ekin_old + md_ener%ekin
1590 md_ener%temp_part = 2.0_dp*md_ener%ekin/REAL(md_ener%nfree, KIND=dp)*kelvin
1592 md_ener%constant = md_ener%constant - ekin_old + md_ener%ekin
1789 md_ener%constant = md_ener%constant - ekin_shell_old + md_ener%ekin_shell
[all …]
H A Dmd_environment_types.F70 TYPE(md_ener_type), POINTER :: md_ener component
124 NULLIFY (md_env%md_ener)
176 CALL release_md_ener(md_env%md_ener)
217 thermostat_fast, thermostat_slow, md_ener, averages, & argument
237 TYPE(md_ener_type), OPTIONAL, POINTER :: md_ener local
290 IF (PRESENT(md_ener)) md_ener => md_env%md_ener
334 TYPE(md_ener_type), OPTIONAL, POINTER :: md_ener local
378 IF (PRESENT(md_ener)) THEN
379 CALL release_md_ener(md_env%md_ener)
380 CALL retain_md_ener(md_ener)
[all …]
H A Dmd_run.F201 TYPE(md_ener_type), POINTER :: md_ener local
247 CALL create_md_ener(md_ener)
248 CALL set_md_env(md_env, md_ener=md_ener)
249 CALL release_md_ener(md_ener)
311 md_ener=md_ener, t=time, used_time=used_time)
317 CALL initialize_md_ener(md_ener, force_env, simpar)
424 CALL md_energy(md_env, md_ener)
445 IF (PRESENT(hmc_e_initial)) hmc_e_initial = md_ener%ekin
523 CALL md_energy(md_env, md_ener)
528 CALL md_ener_reftraj(md_env, md_ener)
[all …]
H A Dglbopt_callback.F55 TYPE(md_ener_type), POINTER :: md_ener 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)
68 mdctrl_data%epot_history(1) = md_ener%epot
H A Daverages_types.F214 SUBROUTINE compute_averages(averages, force_env, md_ener, cell, virial, & argument
219 TYPE(md_ener_type), POINTER :: md_ener local
315 averages%avetemp_baro = md_ener%temp_baro
316 averages%avepot = md_ener%epot
317 averages%avekin = md_ener%ekin
318 averages%avetemp = md_ener%temp_part
319 averages%avekin_qm = md_ener%ekin_qm
320 averages%avetemp_qm = md_ener%temp_qm
351 CALL get_averages(averages%avepot, md_ener%epot, delta_t)
352 CALL get_averages(averages%avekin, md_ener%ekin, delta_t)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_ener_types.F71 ALLOCATE (md_ener)
75 md_ener%ref_count = 1
99 md_ener%ref_count = md_ener%ref_count + 1
117 md_ener%ref_count = md_ener%ref_count - 1
156 md_ener%ekin = 0.0_dp
161 md_ener%ekin_qm = 0.0_dp
162 md_ener%temp_qm = 0.0_dp
165 md_ener%constant = 0.0_dp
180 md_ener%baro_kin = 0.0_dp
181 md_ener%baro_pot = 0.0_dp
[all …]
H A Dmd_conserved_quantities.F163 md_ener%constant = md_ener%ekin + md_ener%epot
264 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell
268 … md_ener%constant = md_ener%constant + md_ener%thermostat_shell_kin + md_ener%thermostat_shell_pot
297 md_ener%constant = md_ener%ekin + md_ener%epot + &
331 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell + &
336 … md_ener%constant = md_ener%constant + md_ener%thermostat_shell_kin + md_ener%thermostat_shell_pot
371 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell &
415 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%ekin_shell &
422 … md_ener%constant = md_ener%constant + md_ener%thermostat_shell_kin + md_ener%thermostat_shell_pot
449 md_ener%constant = md_ener%ekin + md_ener%epot + md_ener%baro_kin + md_ener%baro_pot
[all …]
H A Dmd_energies.F125 CPASSERT(ASSOCIATED(md_ener))
136 md_ener%nfree = simpar%nfree
137 md_ener%nfree_shell = -HUGE(0)
147 md_ener%nfree_kind = 0
159 md_ener%epot = 0.0_dp
303 simpar=simpar, force_env=force_env, init=init, md_ener=md_ener, &
360 IF (simpar%e0 == 0._dp) simpar%e0 = md_ener%epot + md_ener%ekin
361 hugoniot = md_ener%epot + md_ener%ekin - simpar%e0 - 0.5_dp*(pv_xx_nc + simpar%p0)* &
369 hugoniot = md_ener%epot + md_ener%ekin - simpar%e0 - 0.5_dp*(pv_xx_nc + simpar%p0)* &
405 …itimes, time*femtoseconds, md_ener%ekin, md_ener%temp_part, md_ener%epot, md_ener%constant, used_t…
[all …]
H A Dmd_vel_utils.F1460 md_ener%ekin = md_ener%ekin + 0.5_dp*mass*v2
1461 md_ener%vcom(1) = md_ener%vcom(1) + mass*v(1)
1466 md_ener%vcom = md_ener%vcom/md_ener%total_mass
1467 md_ener%constant = md_ener%constant - ekin_old + md_ener%ekin
1469 md_ener%temp_part = 2.0_dp*md_ener%ekin/REAL(md_ener%nfree, KIND=dp)*kelvin
1507 md_ener%temp_part = 2.0_dp*md_ener%ekin/REAL(md_ener%nfree, KIND=dp)*kelvin
1509 md_ener%constant = md_ener%constant - ekin_old + md_ener%ekin
1594 md_ener%temp_part = 2.0_dp*md_ener%ekin/REAL(md_ener%nfree, KIND=dp)*kelvin
1596 md_ener%constant = md_ener%constant - ekin_old + md_ener%ekin
1793 md_ener%constant = md_ener%constant - ekin_shell_old + md_ener%ekin_shell
[all …]
H A Dmd_environment_types.F70 TYPE(md_ener_type), POINTER :: md_ener component
124 NULLIFY (md_env%md_ener)
176 CALL release_md_ener(md_env%md_ener)
217 thermostat_fast, thermostat_slow, md_ener, averages, & argument
237 TYPE(md_ener_type), OPTIONAL, POINTER :: md_ener local
290 IF (PRESENT(md_ener)) md_ener => md_env%md_ener
334 TYPE(md_ener_type), OPTIONAL, POINTER :: md_ener local
378 IF (PRESENT(md_ener)) THEN
379 CALL release_md_ener(md_env%md_ener)
380 CALL retain_md_ener(md_ener)
[all …]
H A Dmd_run.F201 TYPE(md_ener_type), POINTER :: md_ener local
247 CALL create_md_ener(md_ener)
248 CALL set_md_env(md_env, md_ener=md_ener)
249 CALL release_md_ener(md_ener)
311 md_ener=md_ener, t=time, used_time=used_time)
317 CALL initialize_md_ener(md_ener, force_env, simpar)
424 CALL md_energy(md_env, md_ener)
445 IF (PRESENT(hmc_e_initial)) hmc_e_initial = md_ener%ekin
523 CALL md_energy(md_env, md_ener)
528 CALL md_ener_reftraj(md_env, md_ener)
[all …]
H A Dglbopt_callback.F55 TYPE(md_ener_type), POINTER :: md_ener 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)
68 mdctrl_data%epot_history(1) = md_ener%epot
H A Daverages_types.F214 SUBROUTINE compute_averages(averages, force_env, md_ener, cell, virial, & argument
219 TYPE(md_ener_type), POINTER :: md_ener local
315 averages%avetemp_baro = md_ener%temp_baro
316 averages%avepot = md_ener%epot
317 averages%avekin = md_ener%ekin
318 averages%avetemp = md_ener%temp_part
319 averages%avekin_qm = md_ener%ekin_qm
320 averages%avetemp_qm = md_ener%temp_qm
351 CALL get_averages(averages%avepot, md_ener%epot, delta_t)
352 CALL get_averages(averages%avekin, md_ener%ekin, delta_t)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F185 TYPE(md_ener_type), POINTER :: md_ener local
217 md_ener, thermostats, barostat, reftraj, force_env_section, &
247 CALL create_md_ener(md_ener)
248 CALL set_md_env(md_env, md_ener=md_ener)
249 CALL release_md_ener(md_ener)
295 md_ener=md_ener, t=time, used_time=used_time)
302 CALL initialize_md_ener(md_ener, force_env, simpar)
476 CALL md_energy(md_env, md_ener)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F188 TYPE(md_ener_type), POINTER :: md_ener local
220 md_ener, thermostats, barostat, reftraj, force_env_section, &
250 CALL create_md_ener(md_ener)
251 CALL set_md_env(md_env, md_ener=md_ener)
252 CALL release_md_ener(md_ener)
298 md_ener=md_ener, t=time, used_time=used_time)
305 CALL initialize_md_ener(md_ener, force_env, simpar)
482 CALL md_energy(md_env, md_ener)
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-ot/
H A DTEST_FILES_RESET134 # numerics after change in the md_ener structure
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gpw-3/
H A DTEST_FILES_RESET271 # numerics after change in the md_ener structure