Searched refs:force_traj (Results 1 – 2 of 2) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | optimize_input.F | 181 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) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | optimize_input.F | 186 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) [all …]
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