| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | velocity_verlet_control.F | 18 nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
89 CASE (reftraj_ensemble)
|
| H A D | md_run.F | 43 reftraj_ensemble
274 IF (simpar%ensemble == reftraj_ensemble .AND. ehrenfest_md) &
276 IF (simpar%ensemble == reftraj_ensemble) THEN
350 IF (simpar%ensemble /= reftraj_ensemble) THEN
522 IF (simpar%ensemble /= reftraj_ensemble) THEN
536 IF (simpar%ensemble == reftraj_ensemble) THEN
|
| H A D | md_energies.F | 44 reftraj_ensemble
349 IF (simpar%ensemble == reftraj_ensemble) THEN
365 IF (simpar%ensemble == reftraj_ensemble) reftraj%init = init
373 IF (simpar%ensemble == reftraj_ensemble) THEN
393 IF ((.NOT. init) .OR. (itimes == 0) .OR. simpar%ensemble == reftraj_ensemble) THEN
650 IF (simpar%ensemble /= reftraj_ensemble) THEN
717 IF (simpar%ensemble /= reftraj_ensemble) THEN
770 IF (simpar%ensemble == reftraj_ensemble) THEN
|
| H A D | simpar_methods.F | 27 nvt_ensemble, reftraj_ensemble
241 simpar%ensemble == reftraj_ensemble .OR. &
|
| H A D | md_conserved_quantities.F | 27 nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
147 CASE (reftraj_ensemble) ! no constant of motion available
|
| H A D | input_cp2k_md.F | 27 reftraj_ensemble
101 … reftraj_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | velocity_verlet_control.F | 18 nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
89 CASE (reftraj_ensemble)
|
| H A D | md_run.F | 43 reftraj_ensemble
274 IF (simpar%ensemble == reftraj_ensemble .AND. ehrenfest_md) &
276 IF (simpar%ensemble == reftraj_ensemble) THEN
350 IF (simpar%ensemble /= reftraj_ensemble) THEN
522 IF (simpar%ensemble /= reftraj_ensemble) THEN
536 IF (simpar%ensemble == reftraj_ensemble) THEN
|
| H A D | md_energies.F | 44 reftraj_ensemble
349 IF (simpar%ensemble == reftraj_ensemble) THEN
365 IF (simpar%ensemble == reftraj_ensemble) reftraj%init = init
373 IF (simpar%ensemble == reftraj_ensemble) THEN
393 IF ((.NOT. init) .OR. (itimes == 0) .OR. simpar%ensemble == reftraj_ensemble) THEN
650 IF (simpar%ensemble /= reftraj_ensemble) THEN
717 IF (simpar%ensemble /= reftraj_ensemble) THEN
770 IF (simpar%ensemble == reftraj_ensemble) THEN
|
| H A D | simpar_methods.F | 27 nvt_ensemble, reftraj_ensemble
241 simpar%ensemble == reftraj_ensemble .OR. &
|
| H A D | md_conserved_quantities.F | 27 nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
147 CASE (reftraj_ensemble) ! no constant of motion available
|
| H A D | input_cp2k_md.F | 27 reftraj_ensemble
101 … reftraj_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
| H A D | csvr_system_mapping.F | 21 nve_ensemble, nvt_ensemble, reftraj_ensemble
133 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
279 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | al_system_mapping.F | 19 npt_f_ensemble, npt_i_ensemble, nve_ensemble, nvt_ensemble, reftraj_ensemble
80 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | extended_system_mapping.F | 24 nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
161 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
588 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | gle_system_dynamics.F | 20 npt_f_ensemble, npt_i_ensemble, nve_ensemble, nvt_ensemble, reftraj_ensemble
353 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | thermostat_utils.F | 34 reftraj_ensemble
598 reftraj_ensemble, langevin_ensemble)
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
| H A D | csvr_system_mapping.F | 21 nve_ensemble, nvt_ensemble, reftraj_ensemble
133 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
279 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | al_system_mapping.F | 19 npt_f_ensemble, npt_i_ensemble, nve_ensemble, nvt_ensemble, reftraj_ensemble
80 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | extended_system_mapping.F | 24 nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, reftraj_ensemble
161 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
588 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| H A D | gle_system_dynamics.F | 20 npt_f_ensemble, npt_i_ensemble, nve_ensemble, nvt_ensemble, reftraj_ensemble
358 nph_uniaxial_damped_ensemble, reftraj_ensemble, langevin_ensemble)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
| H A D | tamc_run.F | 56 reftraj_ensemble
263 IF (simpar%ensemble == reftraj_ensemble) THEN
401 IF (simpar%ensemble /= reftraj_ensemble) THEN
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
| H A D | tamc_run.F | 56 reftraj_ensemble
266 IF (simpar%ensemble == reftraj_ensemble) THEN
405 IF (simpar%ensemble /= reftraj_ensemble) THEN
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | input_constants.F | 99 reftraj_ensemble = 9, & variable
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | input_constants.F | 99 reftraj_ensemble = 9, & variable
|