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Searched refs:force_traj (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Doptimize_input.F181 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: cell_traj, cell_traj_read, force_traj, & local
218 force_traj(:, :, n_frames) = force_traj_read(:, :, i_frame)
419 e1 = SQRT(SUM((force_var(:, :, i_frame) - force_traj(:, :, i_frame))**2))
420 e2 = SQRT(SUM((force_traj(:, :, i_frame))**2))
421 e3 = SQRT(SUM(SUM(force_traj(:, :, i_frame), DIM=2)**2))
483 DEALLOCATE (pos, force, force_traj, pos_traj, force_var)
502 SUBROUTINE read_reference_data(oi_env, para_env, force_traj, pos_traj, energy_traj, cell_traj) argument
505 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: force_traj, pos_traj local
529 NULLIFY (local_parser, pos_traj, energy_traj, force_traj)
560 CALL reallocate(force_traj, 1, 3, 1, nread, 1, n_frames_current)
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Doptimize_input.F186 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: cell_traj, cell_traj_read, force_traj, & local
223 force_traj(:, :, n_frames) = force_traj_read(:, :, i_frame)
424 e1 = SQRT(SUM((force_var(:, :, i_frame) - force_traj(:, :, i_frame))**2))
425 e2 = SQRT(SUM((force_traj(:, :, i_frame))**2))
426 e3 = SQRT(SUM(SUM(force_traj(:, :, i_frame), DIM=2)**2))
488 DEALLOCATE (pos, force, force_traj, pos_traj, force_var)
507 SUBROUTINE read_reference_data(oi_env, para_env, force_traj, pos_traj, energy_traj, cell_traj) argument
510 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: force_traj, pos_traj local
534 NULLIFY (local_parser, pos_traj, energy_traj, force_traj)
565 CALL reallocate(force_traj, 1, 3, 1, nread, 1, n_frames_current)
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