Searched refs:shift_qm (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | optimize_input.F | 70 REAL(KIND=dp) :: shift_qm component
177 re, rf, shift_mm, shift_qm, t1, t2, & local
269 shift_qm = oi_env%fm_env%shift_qm
382 shift_qm = SUM(energy_traj)/n_frames
384 re = SQRT(SUM(((energy_var - shift_mm) - (energy_traj - shift_qm))**2)/n_frames)
406 e1 = energy_traj(i_frame) - shift_qm
671 CALL section_vals_val_get(fm_section, "SHIFT_QM", r_val=oi_env%fm_env%shift_qm)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | optimize_input.F | 73 REAL(KIND=dp) :: shift_qm component
182 re, rf, shift_mm, shift_qm, t1, t2, & local
274 shift_qm = oi_env%fm_env%shift_qm
387 shift_qm = SUM(energy_traj)/n_frames
389 re = SQRT(SUM(((energy_var - shift_mm) - (energy_traj - shift_qm))**2)/n_frames)
411 e1 = energy_traj(i_frame) - shift_qm
676 CALL section_vals_val_get(fm_section, "SHIFT_QM", r_val=oi_env%fm_env%shift_qm)
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