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Searched refs:meta_env (Results 1 – 24 of 24) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmetadynamics_types.F159 ALLOCATE (meta_env)
163 meta_env%rng, &
169 meta_env%ref_count = 1
177 meta_env%ekin_s = 0.0_dp
178 meta_env%epot_s = 0.0_dp
180 meta_env%n_steps = 0
181 meta_env%dt = dt
229 ALLOCATE (meta_env%rng(meta_env%n_colvar))
231 NULLIFY (meta_env%rng(meta_env%n_colvar)%stream)
269 meta_env%ref_count = meta_env%ref_count + 1
[all …]
H A Dmetadynamics.F388 meta_env => force_env%meta_env
397 IF (.NOT. meta_env%restart) meta_env%n_steps = meta_env%n_steps + 1
400 IF (meta_env%restart .AND. meta_env%extended_lagrange) THEN
454 IF (meta_env%do_hills) CALL hills(meta_env)
506 meta_env%epot_s = meta_env%epot_s + cv%epot_s
644 meta_env => force_env%meta_env
654 IF (meta_env%do_hills) CALL hills(meta_env)
700 meta_env => force_env%meta_env
743 meta_env => force_env%meta_env
767 meta_env%epot_s = meta_env%epot_s + cv%epot_s
[all …]
H A Dmetadynamics_utils.F131 meta_env%plumed_input_file = TRIM(meta_env%plumed_input_file)//CHAR(0)
151 meta_env%hills_env%min_nt_hills = meta_env%hills_env%nt_hills
157 check = meta_env%hills_env%nt_hills >= meta_env%hills_env%min_nt_hills
188 meta_env%hills_env%wtcontrol = meta_env%hills_env%wtcontrol .OR. check
205 CALL metavar_read(meta_env%metavar(i), meta_env%extended_lagrange, &
230 … ALLOCATE (meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
247 meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walker_id)
319 meta_env%avg_temp
321 IF (meta_env%do_hills) THEN
887 SUBROUTINE meta_walls(meta_env) argument
[all …]
H A Dforce_env_types.F139 TYPE(meta_env_type), POINTER :: meta_env component
258 CALL meta_env_release(force_env%meta_env)
435 IF (ASSOCIATED(force_env%meta_env)) THEN
438 force_env%meta_env%epot_s + &
439 force_env%meta_env%epot_walls + &
463 IF (PRESENT(meta_env)) meta_env => force_env%meta_env
635 IF (PRESENT(meta_env)) THEN
636 IF (ASSOCIATED(meta_env)) THEN
637 CALL meta_env_retain(meta_env)
639 CALL meta_env_release(force_env%meta_env)
[all …]
H A Df77_interface.F584 TYPE(meta_env_type), POINTER :: meta_env local
598 NULLIFY (para_env, force_env, timer_env, mp_perf_env, globenv, meta_env, &
858 NULLIFY (meta_env, fp_env)
862 CALL metadyn_read(meta_env, my_force_env, root_section, my_para_env, fe_section)
863 CALL force_env_set(my_force_env, meta_env=meta_env)
864 CALL meta_env_release(meta_env)
H A Dforce_env_methods.F715 … qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, & argument
724 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env local
741 force_env%meta_env, force_env%sub_force_env, &
825 IF (PRESENT(meta_env)) THEN
826 force_env%meta_env => meta_env
827 CALL meta_env_retain(meta_env)
829 NULLIFY (force_env%meta_env)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmetadynamics_types.F158 ALLOCATE (meta_env)
161 meta_env%time, &
167 meta_env%ref_count = 1
168 meta_env%restart = .TRUE.
175 meta_env%ekin_s = 0.0_dp
176 meta_env%epot_s = 0.0_dp
178 meta_env%n_steps = 0
179 meta_env%dt = dt
227 ALLOCATE (meta_env%rng(meta_env%n_colvar))
264 meta_env%ref_count = meta_env%ref_count + 1
[all …]
H A Dmetadynamics.F387 meta_env => force_env%meta_env
396 IF (.NOT. meta_env%restart) meta_env%n_steps = meta_env%n_steps + 1
399 IF (meta_env%restart .AND. meta_env%extended_lagrange) THEN
453 IF (meta_env%do_hills) CALL hills(meta_env)
505 meta_env%epot_s = meta_env%epot_s + cv%epot_s
643 meta_env => force_env%meta_env
653 IF (meta_env%do_hills) CALL hills(meta_env)
699 meta_env => force_env%meta_env
742 meta_env => force_env%meta_env
766 meta_env%epot_s = meta_env%epot_s + cv%epot_s
[all …]
H A Dmetadynamics_utils.F131 meta_env%plumed_input_file = TRIM(meta_env%plumed_input_file)//CHAR(0)
151 meta_env%hills_env%min_nt_hills = meta_env%hills_env%nt_hills
157 check = meta_env%hills_env%nt_hills >= meta_env%hills_env%min_nt_hills
188 meta_env%hills_env%wtcontrol = meta_env%hills_env%wtcontrol .OR. check
205 CALL metavar_read(meta_env%metavar(i), meta_env%extended_lagrange, &
230 … ALLOCATE (meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walkers_tot_nr))
247 meta_env%multiple_walkers%walkers_status(meta_env%multiple_walkers%walker_id)
319 meta_env%avg_temp
321 IF (meta_env%do_hills) THEN
887 SUBROUTINE meta_walls(meta_env) argument
[all …]
H A Dforce_env_types.F139 TYPE(meta_env_type), POINTER :: meta_env component
258 CALL meta_env_release(force_env%meta_env)
435 IF (ASSOCIATED(force_env%meta_env)) THEN
438 force_env%meta_env%epot_s + &
439 force_env%meta_env%epot_walls + &
463 IF (PRESENT(meta_env)) meta_env => force_env%meta_env
635 IF (PRESENT(meta_env)) THEN
636 IF (ASSOCIATED(meta_env)) THEN
637 CALL meta_env_retain(meta_env)
639 CALL meta_env_release(force_env%meta_env)
[all …]
H A Df77_interface.F582 TYPE(meta_env_type), POINTER :: meta_env local
596 NULLIFY (para_env, force_env, timer_env, mp_perf_env, globenv, meta_env, &
856 NULLIFY (meta_env, fp_env)
860 CALL metadyn_read(meta_env, my_force_env, root_section, my_para_env, fe_section)
861 CALL force_env_set(my_force_env, meta_env=meta_env)
862 CALL meta_env_release(meta_env)
H A Dforce_env_methods.F753 … qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, & argument
762 TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env local
779 force_env%meta_env, force_env%sub_force_env, &
863 IF (PRESENT(meta_env)) THEN
864 force_env%meta_env => meta_env
865 CALL meta_env_retain(meta_env)
867 NULLIFY (force_env%meta_env)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F301 force_env%meta_env%dt = force_env%meta_env%zdt
686 meta_env => force_env%meta_env
700 meta_env%epot_walls = meta_env%epot_walls + cv%epot_walls
726 meta_env => force_env%meta_env
776 meta_env => force_env%meta_env
785 IF (.NOT. meta_env%restart) meta_env%n_steps = meta_env%n_steps + 1
841 meta_env%epot_s = meta_env%epot_s + cv%epot_s
1279 meta_env => force_env%meta_env
1358 meta_env => force_env%meta_env
1403 meta_env%avg_temp = (meta_env%avg_temp*REAL(meta_env%n_steps, KIND=dp) + &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F304 force_env%meta_env%dt = force_env%meta_env%zdt
693 meta_env => force_env%meta_env
707 meta_env%epot_walls = meta_env%epot_walls + cv%epot_walls
733 meta_env => force_env%meta_env
783 meta_env => force_env%meta_env
792 IF (.NOT. meta_env%restart) meta_env%n_steps = meta_env%n_steps + 1
848 meta_env%epot_s = meta_env%epot_s + cv%epot_s
1289 meta_env => force_env%meta_env
1368 meta_env => force_env%meta_env
1413 meta_env%avg_temp = (meta_env%avg_temp*REAL(meta_env%n_steps, KIND=dp) + &
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_run.F314 CALL set_meta_env(force_env%meta_env, time=time)
379 IF (ASSOCIATED(force_env%meta_env)) THEN
384 IF (force_env%meta_env%langevin) THEN
387 IF (force_env%meta_env%well_tempered) THEN
390 dummy = force_env%meta_env%wttemperature*(force_env%meta_env%wtgamma - 1._dp)
398 force_env%meta_env%delta_t = dummy
401 force_env%meta_env%wtgamma = 1._dp &
402 … + force_env%meta_env%delta_t/force_env%meta_env%wttemperature
404 force_env%meta_env%invdt = 1._dp/force_env%meta_env%delta_t
432 IF (ASSOCIATED(force_env%meta_env)) THEN
[all …]
H A Dwiener_process.F212 SUBROUTINE create_wiener_process_cv(meta_env) argument
214 TYPE(meta_env_type), POINTER :: meta_env local
224 IF (.NOT. ASSOCIATED(meta_env)) RETURN
231 ALLOCATE (seed(3, 2, meta_env%n_colvar))
234 DO i_c = 2, meta_env%n_colvar
239 initial_seed = next_rng_seed(seed(:, :, meta_env%n_colvar))
242 DO i_c = 1, meta_env%n_colvar
245 meta_env%rng(i_c) = rng_stream_type(name=name, distribution_type=GAUSSIAN, &
H A Dinput_cp2k_restarts.F568 meta_env => force_env%meta_env
768 IF (ASSOCIATED(meta_env)) THEN
781 IF (meta_env%do_hills .AND. meta_env%hills_env%n_hills /= 0) THEN
788 IF (meta_env%well_tempered) THEN
793 IF (meta_env%extended_lagrange) THEN
797 DO irep = 1, meta_env%n_colvar
802 DO irep = 1, meta_env%n_colvar
808 DO irep = 1, meta_env%n_colvar
813 DO irep = 1, meta_env%n_colvar
2232 lsize = meta_env%hills_env%n_hills
[all …]
H A Dintegrator.F785 IF (ASSOCIATED(force_env%meta_env)) THEN
787 IF (force_env%meta_env%langevin) THEN
828 IF (ASSOCIATED(force_env%meta_env)) THEN
829 IF (force_env%meta_env%langevin) THEN
901 IF (ASSOCIATED(force_env%meta_env)) THEN
902 IF (force_env%meta_env%langevin) THEN
995 IF (ASSOCIATED(force_env%meta_env)) THEN
997 IF (force_env%meta_env%langevin) THEN
1035 IF (ASSOCIATED(force_env%meta_env)) THEN
1036 IF (force_env%meta_env%langevin) THEN
[all …]
H A Dfree_energy_methods.F96 IF (.NOT. ASSOCIATED(force_env%meta_env) .AND. ASSOCIATED(fe_env)) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_run.F314 CALL set_meta_env(force_env%meta_env, time=time)
379 IF (ASSOCIATED(force_env%meta_env)) THEN
384 IF (force_env%meta_env%langevin) THEN
387 IF (force_env%meta_env%well_tempered) THEN
390 dummy = force_env%meta_env%wttemperature*(force_env%meta_env%wtgamma - 1._dp)
398 force_env%meta_env%delta_t = dummy
401 force_env%meta_env%wtgamma = 1._dp &
402 … + force_env%meta_env%delta_t/force_env%meta_env%wttemperature
404 force_env%meta_env%invdt = 1._dp/force_env%meta_env%delta_t
432 IF (ASSOCIATED(force_env%meta_env)) THEN
[all …]
H A Dwiener_process.F214 SUBROUTINE create_wiener_process_cv(meta_env) argument
216 TYPE(meta_env_type), POINTER :: meta_env local
226 IF (.NOT. ASSOCIATED(meta_env)) RETURN
230 DO i_c = 1, meta_env%n_colvar
231 NULLIFY (meta_env%rng(i_c)%stream)
237 ALLOCATE (seed(3, 2, meta_env%n_colvar))
240 DO i_c = 2, meta_env%n_colvar
245 initial_seed = next_rng_seed(seed(:, :, meta_env%n_colvar))
248 DO i_c = 1, meta_env%n_colvar
251 …CALL create_rng_stream(rng_stream=meta_env%rng(i_c)%stream, name=name, distribution_type=GAUSSIAN,…
H A Dinput_cp2k_restarts.F570 meta_env => force_env%meta_env
770 IF (ASSOCIATED(meta_env)) THEN
783 IF (meta_env%do_hills .AND. meta_env%hills_env%n_hills /= 0) THEN
790 IF (meta_env%well_tempered) THEN
795 IF (meta_env%extended_lagrange) THEN
799 DO irep = 1, meta_env%n_colvar
804 DO irep = 1, meta_env%n_colvar
810 DO irep = 1, meta_env%n_colvar
815 DO irep = 1, meta_env%n_colvar
2238 lsize = meta_env%hills_env%n_hills
[all …]
H A Dintegrator.F788 IF (ASSOCIATED(force_env%meta_env)) THEN
790 IF (force_env%meta_env%langevin) THEN
831 IF (ASSOCIATED(force_env%meta_env)) THEN
832 IF (force_env%meta_env%langevin) THEN
905 IF (ASSOCIATED(force_env%meta_env)) THEN
906 IF (force_env%meta_env%langevin) THEN
1000 IF (ASSOCIATED(force_env%meta_env)) THEN
1002 IF (force_env%meta_env%langevin) THEN
1040 IF (ASSOCIATED(force_env%meta_env)) THEN
1041 IF (force_env%meta_env%langevin) THEN
[all …]
H A Dfree_energy_methods.F96 IF (.NOT. ASSOCIATED(force_env%meta_env) .AND. ASSOCIATED(fe_env)) THEN