/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_environment_types.F | 110 ALLOCATE (md_env) 113 md_env%ref_count = 1 115 NULLIFY (md_env%itimes) 117 NULLIFY (md_env%t) 118 NULLIFY (md_env%cell) 119 NULLIFY (md_env%simpar) 133 ALLOCATE (md_env%t) 134 md_env%itimes = -1 137 md_env%t = 0.0_dp 138 md_env%init = .TRUE. [all …]
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H A D | velocity_verlet_control.F | 71 CALL nve_respa(md_env) 73 CALL nve(md_env, globenv) 76 CALL nvt(md_env, globenv) 80 CALL isokin(md_env) 82 CALL npt_i(md_env, globenv) 84 CALL npt_f(md_env, globenv) 86 CALL nph_uniaxial(md_env) 90 CALL reftraj(md_env) 92 CALL langevin(md_env) 94 CALL npt_f(md_env, globenv) [all …]
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H A D | md_run.F | 140 NULLIFY (md_env, para_env) 147 CALL set_md_env(md_env, averages=averages) 154 CALL md_env_release(md_env) 248 CALL set_md_env(md_env, md_ener=md_ener) 279 CALL set_md_env(md_env, reftraj=reftraj) 301 CALL set_md_env(md_env=md_env, simpar=simpar, fe_env=fe_env, cell=cell, & 306 IF (need_per_atom_wiener_process(md_env)) CALL create_wiener_process(md_env) 424 CALL md_energy(md_env, md_ener) 478 CALL velocity_verlet(md_env, globenv) 523 CALL md_energy(md_env, md_ener) [all …]
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H A D | md_conserved_quantities.F | 101 CALL get_md_env(md_env=md_env, & 115 nfree_qm = calc_nfree_qm(md_env, md_ener) 150 CALL get_econs_nve(md_env, md_ener, para_env) 152 CALL get_econs_nvt(md_env, md_ener, para_env) 154 CALL get_econs_npt(md_env, md_ener, para_env) 157 CALL get_econs_nph_uniaxial(md_env, md_ener) 160 CALL get_econs_nph_uniaxial(md_env, md_ener) 175 CALL set_md_env(md_env=md_env, constant=constant) 178 CALL get_md_env(md_env=md_env, constant=constant) 209 CALL get_md_env(md_env, force_env=force_env) [all …]
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H A D | mdctrl_methods.F | 36 SUBROUTINE mdctrl_callback(mdctrl, md_env, should_stop) argument 38 TYPE(md_environment_type), POINTER :: md_env local 44 CPASSERT(ASSOCIATED(md_env)) 48 CALL glbopt_md_callback(mdctrl%glbopt, md_env, should_stop)
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H A D | glbopt_callback.F | 41 SUBROUTINE glbopt_md_callback(mdctrl_data, md_env, should_stop) argument 43 TYPE(md_environment_type), POINTER :: md_env local 58 CPASSERT(ASSOCIATED(md_env)) 64 CALL get_md_env(md_env=md_env, md_ener=md_ener, itimes=itimes, force_env=force_env)
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H A D | md_util.F | 51 SUBROUTINE md_output(md_env, md_section, root_section, forced_io) argument 52 TYPE(md_environment_type), POINTER :: md_env local 70 CALL md_write_output(md_env) 71 CALL write_restart(md_env=md_env, root_section=root_section)
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H A D | integrator.F | 126 SUBROUTINE langevin(md_env) argument 165 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 427 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 626 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 758 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 968 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 1218 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 1682 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, npt=npt, & 1928 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, npt=npt, & 2186 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & [all …]
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H A D | wiener_process.F | 61 SUBROUTINE create_wiener_process(md_env) argument 63 TYPE(md_environment_type), POINTER :: md_env local 84 CPASSERT(ASSOCIATED(md_env)) 86 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env, & 90 IF (need_per_atom_wiener_process(md_env)) THEN
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H A D | reftraj_util.F | 79 SUBROUTINE initialize_reftraj(reftraj, reftraj_section, md_env) argument 83 TYPE(md_environment_type), POINTER :: md_env local 98 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env, & 159 TYPE(md_environment_type), POINTER :: md_env local 197 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env) 320 SUBROUTINE compute_msd_reftraj(reftraj, md_env, particle_set) argument 323 TYPE(md_environment_type), POINTER :: md_env local 352 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env) 488 SUBROUTINE write_output_reftraj(md_env) argument 489 TYPE(md_environment_type), POINTER :: md_env local [all …]
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H A D | md_energies.F | 171 SUBROUTINE md_energy(md_env, md_ener) argument 173 TYPE(md_environment_type), POINTER :: md_env local 189 CALL get_md_env(md_env=md_env, force_env=force_env, & 219 SUBROUTINE md_ener_reftraj(md_env, md_ener) argument 220 TYPE(md_environment_type), POINTER :: md_env local 230 CALL get_md_env(md_env=md_env, force_env=force_env, reftraj=reftraj) 251 SUBROUTINE md_write_output(md_env) argument 253 TYPE(md_environment_type), POINTER :: md_env local 302 CALL get_md_env(md_env=md_env, itimes=itimes, t=time, used_time=used_time, & 312 qmmm = calc_nfree_qm(md_env, md_ener) > 0 [all …]
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H A D | md_vel_utils.F | 324 SUBROUTINE rescale_vel_region(part, md_env, simpar) argument 327 TYPE(md_environment_type), POINTER :: md_env local 340 CALL get_md_env(md_env, thermal_regions=thermal_regions) 550 md_env, & argument 837 CALL get_md_env(md_env, thermal_regions=thermal_regions) 846 CALL rescale_vel_region(part, md_env, simpar) 1373 CALL rescale_vel_region(part, md_env, simpar) 1546 CALL get_md_env(md_env, thermal_regions=thermal_regions) 1824 CALL get_md_env(md_env, simpar=simpar, npt=npt) 2165 md_env=md_env, & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_environment_types.F | 110 ALLOCATE (md_env) 113 md_env%ref_count = 1 115 NULLIFY (md_env%itimes) 117 NULLIFY (md_env%t) 118 NULLIFY (md_env%cell) 119 NULLIFY (md_env%simpar) 133 ALLOCATE (md_env%t) 134 md_env%itimes = -1 137 md_env%t = 0.0_dp 138 md_env%init = .TRUE. [all …]
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H A D | velocity_verlet_control.F | 71 CALL nve_respa(md_env) 73 CALL nve(md_env, globenv) 76 CALL nvt(md_env, globenv) 80 CALL isokin(md_env) 82 CALL npt_i(md_env, globenv) 84 CALL npt_f(md_env, globenv) 86 CALL nph_uniaxial(md_env) 90 CALL reftraj(md_env) 92 CALL langevin(md_env) 94 CALL npt_f(md_env, globenv) [all …]
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H A D | md_run.F | 140 NULLIFY (md_env, para_env) 147 CALL set_md_env(md_env, averages=averages) 154 CALL md_env_release(md_env) 248 CALL set_md_env(md_env, md_ener=md_ener) 279 CALL set_md_env(md_env, reftraj=reftraj) 301 CALL set_md_env(md_env=md_env, simpar=simpar, fe_env=fe_env, cell=cell, & 306 IF (need_per_atom_wiener_process(md_env)) CALL create_wiener_process(md_env) 424 CALL md_energy(md_env, md_ener) 478 CALL velocity_verlet(md_env, globenv) 523 CALL md_energy(md_env, md_ener) [all …]
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H A D | md_conserved_quantities.F | 101 CALL get_md_env(md_env=md_env, & 115 nfree_qm = calc_nfree_qm(md_env, md_ener) 150 CALL get_econs_nve(md_env, md_ener, para_env) 152 CALL get_econs_nvt(md_env, md_ener, para_env) 154 CALL get_econs_npt(md_env, md_ener, para_env) 157 CALL get_econs_nph_uniaxial(md_env, md_ener) 160 CALL get_econs_nph_uniaxial(md_env, md_ener) 175 CALL set_md_env(md_env=md_env, constant=constant) 178 CALL get_md_env(md_env=md_env, constant=constant) 209 CALL get_md_env(md_env, force_env=force_env) [all …]
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H A D | mdctrl_methods.F | 36 SUBROUTINE mdctrl_callback(mdctrl, md_env, should_stop) argument 38 TYPE(md_environment_type), POINTER :: md_env local 44 CPASSERT(ASSOCIATED(md_env)) 48 CALL glbopt_md_callback(mdctrl%glbopt, md_env, should_stop)
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H A D | glbopt_callback.F | 41 SUBROUTINE glbopt_md_callback(mdctrl_data, md_env, should_stop) argument 43 TYPE(md_environment_type), POINTER :: md_env local 58 CPASSERT(ASSOCIATED(md_env)) 64 CALL get_md_env(md_env=md_env, md_ener=md_ener, itimes=itimes, force_env=force_env)
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H A D | md_util.F | 51 SUBROUTINE md_output(md_env, md_section, root_section, forced_io) argument 52 TYPE(md_environment_type), POINTER :: md_env local 70 CALL md_write_output(md_env) 71 CALL write_restart(md_env=md_env, root_section=root_section)
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H A D | integrator.F | 128 SUBROUTINE langevin(md_env) argument 168 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 429 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 628 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 761 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 973 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 1225 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & 1690 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, npt=npt, & 1936 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, npt=npt, & 2194 CALL get_md_env(md_env=md_env, simpar=simpar, force_env=force_env, & [all …]
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H A D | reftraj_util.F | 79 SUBROUTINE initialize_reftraj(reftraj, reftraj_section, md_env) argument 83 TYPE(md_environment_type), POINTER :: md_env local 98 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env, & 159 TYPE(md_environment_type), POINTER :: md_env local 197 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env) 320 SUBROUTINE compute_msd_reftraj(reftraj, md_env, particle_set) argument 323 TYPE(md_environment_type), POINTER :: md_env local 352 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env) 488 SUBROUTINE write_output_reftraj(md_env) argument 489 TYPE(md_environment_type), POINTER :: md_env local [all …]
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H A D | wiener_process.F | 61 SUBROUTINE create_wiener_process(md_env) argument 63 TYPE(md_environment_type), POINTER :: md_env local 84 CPASSERT(ASSOCIATED(md_env)) 86 CALL get_md_env(md_env=md_env, force_env=force_env, para_env=para_env, & 90 IF (need_per_atom_wiener_process(md_env)) THEN
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H A D | md_energies.F | 171 SUBROUTINE md_energy(md_env, md_ener) argument 173 TYPE(md_environment_type), POINTER :: md_env local 189 CALL get_md_env(md_env=md_env, force_env=force_env, & 219 SUBROUTINE md_ener_reftraj(md_env, md_ener) argument 220 TYPE(md_environment_type), POINTER :: md_env local 230 CALL get_md_env(md_env=md_env, force_env=force_env, reftraj=reftraj) 251 SUBROUTINE md_write_output(md_env) argument 253 TYPE(md_environment_type), POINTER :: md_env local 302 CALL get_md_env(md_env=md_env, itimes=itimes, t=time, used_time=used_time, & 312 qmmm = calc_nfree_qm(md_env, md_ener) > 0 [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | tamc_run.F | 186 TYPE(md_environment_type), POINTER :: md_env local 204 NULLIFY (md_env, para_env, fs_section, virial) 248 CALL set_md_env(md_env, md_ener=md_ener) 266 CALL set_md_env(md_env, reftraj=reftraj) 287 CALL set_md_env(md_env=md_env, simpar=simpar, fe_env=fe_env, cell=cell, & 476 CALL md_energy(md_env, md_ener) 480 CALL get_md_env(md_env, reftraj=reftraj) 531 CALL write_restart(md_env=md_env, root_section=force_env%root_section) 632 CALL write_restart(md_env=md_env, root_section=force_env%root_section) 645 CALL md_env_release(md_env) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | tamc_run.F | 189 TYPE(md_environment_type), POINTER :: md_env local 207 NULLIFY (md_env, para_env, fs_section, virial) 251 CALL set_md_env(md_env, md_ener=md_ener) 269 CALL set_md_env(md_env, reftraj=reftraj) 290 CALL set_md_env(md_env=md_env, simpar=simpar, fe_env=fe_env, cell=cell, & 482 CALL md_energy(md_env, md_ener) 486 CALL get_md_env(md_env, reftraj=reftraj) 537 CALL write_restart(md_env=md_env, root_section=force_env%root_section) 638 CALL write_restart(md_env=md_env, root_section=force_env%root_section) 651 CALL md_env_release(md_env) [all …]
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