/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | metadynamics_types.F | 159 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 …]
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H A D | metadynamics.F | 388 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 …]
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H A D | metadynamics_utils.F | 131 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 …]
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H A D | force_env_types.F | 139 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 …]
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H A D | f77_interface.F | 584 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)
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H A D | force_env_methods.F | 715 … 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | metadynamics_types.F | 158 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 …]
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H A D | metadynamics.F | 387 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 …]
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H A D | metadynamics_utils.F | 131 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 …]
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H A D | force_env_types.F | 139 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 …]
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H A D | f77_interface.F | 582 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)
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H A D | force_env_methods.F | 753 … 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | tamc_run.F | 301 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | tamc_run.F | 304 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_run.F | 314 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 …]
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H A D | wiener_process.F | 212 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, &
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H A D | input_cp2k_restarts.F | 568 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 …]
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H A D | integrator.F | 785 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 …]
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H A D | free_energy_methods.F | 96 IF (.NOT. ASSOCIATED(force_env%meta_env) .AND. ASSOCIATED(fe_env)) THEN
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_run.F | 314 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 …]
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H A D | wiener_process.F | 214 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,…
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H A D | input_cp2k_restarts.F | 570 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 …]
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H A D | integrator.F | 788 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 …]
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H A D | free_energy_methods.F | 96 IF (.NOT. ASSOCIATED(force_env%meta_env) .AND. ASSOCIATED(fe_env)) THEN
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