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Searched refs:npe_f_ensemble (Results 1 – 25 of 40) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dvelocity_verlet_control.F16 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
93 CASE (npe_f_ensemble)
H A Dsimpar_methods.F25 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)
H A Dmd_energies.F38 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
H A Dmd_run.F41 ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
323 (simpar%ensemble == npe_f_ensemble) .OR. &
H A Dmd_conserved_quantities.F25 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
164 CASE (npe_f_ensemble, npe_i_ensemble)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dvelocity_verlet_control.F16 isokin_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
93 CASE (npe_f_ensemble)
H A Dsimpar_methods.F25 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)
H A Dmd_energies.F38 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
H A Dmd_run.F41 ehrenfest, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
323 (simpar%ensemble == npe_f_ensemble) .OR. &
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dbarostat_types.F17 USE input_constants, ONLY: npe_f_ensemble,&
97 simpar%ensemble == npe_f_ensemble .OR. &
H A Dbarostat_utils.F18 USE input_constants, ONLY: npe_f_ensemble,&
69 ELSE IF (simpar%ensemble == npt_f_ensemble .OR. simpar%ensemble == npe_f_ensemble) THEN
H A Dcsvr_system_mapping.F19 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)
H A Dal_system_mapping.F18 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, &
H A Dextended_system_mapping.F22 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)
H A Dextended_system_init.F29 npe_f_ensemble,&
102 CASE (npt_f_ensemble, npe_f_ensemble)
878 CASE (npe_f_ensemble)
H A Dgle_system_dynamics.F19 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, &
H A Dthermostat_methods.F50 do_thermo_same_as_part, npe_f_ensemble, npe_i_ensemble, npt_f_ensemble, npt_i_ensemble, &
174 (simpar%ensemble == npe_f_ensemble) .AND. &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dbarostat_types.F17 USE input_constants, ONLY: npe_f_ensemble,&
97 simpar%ensemble == npe_f_ensemble .OR. &
H A Dbarostat_utils.F18 USE input_constants, ONLY: npe_f_ensemble,&
69 ELSE IF (simpar%ensemble == npt_f_ensemble .OR. simpar%ensemble == npe_f_ensemble) THEN
H A Dcsvr_system_mapping.F19 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)
H A Dal_system_mapping.F18 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, &
H A Dextended_system_mapping.F22 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)
H A Dextended_system_init.F29 npe_f_ensemble,&
103 CASE (npt_f_ensemble, npe_f_ensemble)
879 CASE (npe_f_ensemble)
H A Dgle_system_dynamics.F19 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, &
H A Dthermostat_methods.F50 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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