/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | velocity_verlet_control.F | 16 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 93 CASE (npe_f_ensemble)
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H A D | simpar_methods.F | 25 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 131 IF ((simpar%ensemble == npe_f_ensemble .OR. simpar%ensemble == npe_i_ensemble) & 138 simpar%ensemble == npe_f_ensemble) THEN 174 simpar%ensemble == npe_f_ensemble) THEN 332 npt_f_ensemble, npt_i_ensemble, npe_f_ensemble, npe_i_ensemble)
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H A D | md_energies.F | 38 USE input_constants, ONLY: npe_f_ensemble,& 673 simpar%ensemble == npe_f_ensemble) & 752 simpar%ensemble == npe_f_ensemble) THEN 764 simpar%ensemble == npe_f_ensemble) THEN
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H A D | md_run.F | 41 ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 323 (simpar%ensemble == npe_f_ensemble) .OR. &
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H A D | md_conserved_quantities.F | 25 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 164 CASE (npe_f_ensemble, npe_i_ensemble)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | velocity_verlet_control.F | 16 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 93 CASE (npe_f_ensemble)
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H A D | simpar_methods.F | 25 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 131 IF ((simpar%ensemble == npe_f_ensemble .OR. simpar%ensemble == npe_i_ensemble) & 138 simpar%ensemble == npe_f_ensemble) THEN 174 simpar%ensemble == npe_f_ensemble) THEN 332 npt_f_ensemble, npt_i_ensemble, npe_f_ensemble, npe_i_ensemble)
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H A D | md_energies.F | 38 USE input_constants, ONLY: npe_f_ensemble,& 673 simpar%ensemble == npe_f_ensemble) & 752 simpar%ensemble == npe_f_ensemble) THEN 764 simpar%ensemble == npe_f_ensemble) THEN
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H A D | md_run.F | 41 ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 323 (simpar%ensemble == npe_f_ensemble) .OR. &
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | barostat_types.F | 17 USE input_constants, ONLY: npe_f_ensemble,& 97 simpar%ensemble == npe_f_ensemble .OR. &
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H A D | barostat_utils.F | 18 USE input_constants, ONLY: npe_f_ensemble,& 69 ELSE IF (simpar%ensemble == npt_f_ensemble .OR. simpar%ensemble == npe_f_ensemble) THEN
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H A D | csvr_system_mapping.F | 19 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 132 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, & 281 … CASE (nve_ensemble, npe_f_ensemble, npe_i_ensemble, nvt_ensemble, npt_i_ensemble, npt_f_ensemble)
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H A D | al_system_mapping.F | 18 npe_f_ensemble, npe_i_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, & 79 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, &
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H A D | extended_system_mapping.F | 22 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 160 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, & 590 … CASE (nve_ensemble, nvt_ensemble, npe_f_ensemble, npe_i_ensemble, npt_i_ensemble, npt_f_ensemble)
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H A D | extended_system_init.F | 29 npe_f_ensemble,& 102 CASE (npt_f_ensemble, npe_f_ensemble) 878 CASE (npe_f_ensemble)
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H A D | gle_system_dynamics.F | 19 npe_f_ensemble, npe_i_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, & 352 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, &
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H A D | thermostat_methods.F | 50 do_thermo_same_as_part, npe_f_ensemble, npe_i_ensemble, npt_f_ensemble, npt_i_ensemble, & 174 (simpar%ensemble == npe_f_ensemble) .AND. &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | barostat_types.F | 17 USE input_constants, ONLY: npe_f_ensemble,& 97 simpar%ensemble == npe_f_ensemble .OR. &
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H A D | barostat_utils.F | 18 USE input_constants, ONLY: npe_f_ensemble,& 69 ELSE IF (simpar%ensemble == npt_f_ensemble .OR. simpar%ensemble == npe_f_ensemble) THEN
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H A D | csvr_system_mapping.F | 19 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 132 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, & 281 … CASE (nve_ensemble, npe_f_ensemble, npe_i_ensemble, nvt_ensemble, npt_i_ensemble, npt_f_ensemble)
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H A D | al_system_mapping.F | 18 npe_f_ensemble, npe_i_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, & 79 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, &
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H A D | extended_system_mapping.F | 22 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, & 160 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, & 590 … CASE (nve_ensemble, nvt_ensemble, npe_f_ensemble, npe_i_ensemble, npt_i_ensemble, npt_f_ensemble)
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H A D | extended_system_init.F | 29 npe_f_ensemble,& 103 CASE (npt_f_ensemble, npe_f_ensemble) 879 CASE (npe_f_ensemble)
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H A D | gle_system_dynamics.F | 19 npe_f_ensemble, npe_i_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, & 357 CASE (nve_ensemble, isokin_ensemble, npe_f_ensemble, npe_i_ensemble, nph_uniaxial_ensemble, &
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H A D | thermostat_methods.F | 50 do_thermo_same_as_part, npe_f_ensemble, npe_i_ensemble, npt_f_ensemble, npt_i_ensemble, & 174 (simpar%ensemble == npe_f_ensemble) .AND. &
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