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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_environment_types.F110 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.
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H A Dvelocity_verlet_control.F71 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)
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H A Dmd_run.F140 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)
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H A Dmd_conserved_quantities.F101 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)
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H A Dmdctrl_methods.F36 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)
H A Dglbopt_callback.F41 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)
H A Dmd_util.F51 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)
H A Dintegrator.F126 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, &
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H A Dwiener_process.F61 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
H A Dreftraj_util.F79 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
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H A Dmd_energies.F171 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
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H A Dmd_vel_utils.F324 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_environment_types.F110 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.
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H A Dvelocity_verlet_control.F71 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)
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H A Dmd_run.F140 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)
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H A Dmd_conserved_quantities.F101 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)
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H A Dmdctrl_methods.F36 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)
H A Dglbopt_callback.F41 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)
H A Dmd_util.F51 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)
H A Dintegrator.F128 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, &
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H A Dreftraj_util.F79 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
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H A Dwiener_process.F61 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
H A Dmd_energies.F171 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F186 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F189 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)
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