Searched refs:pos_traj (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | optimize_input.F | 182 force_traj_read, force_var, pos_traj, & local
219 pos_traj(:, :, n_frames) = pos_traj_read(:, :, i_frame)
343 pos(i_el + 1) = pos_traj(1, i_atom, i_frame)
344 pos(i_el + 2) = pos_traj(2, i_atom, i_frame)
345 pos(i_el + 3) = pos_traj(3, i_atom, i_frame)
483 DEALLOCATE (pos, force, force_traj, pos_traj, force_var)
505 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: force_traj, pos_traj local
529 NULLIFY (local_parser, pos_traj, energy_traj, force_traj)
542 CALL reallocate(pos_traj, 1, 3, 1, nread, 1, n_frames_current)
552 pos_traj(:, i, n_frames) = vec*bohr
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | optimize_input.F | 187 force_traj_read, force_var, pos_traj, & local
224 pos_traj(:, :, n_frames) = pos_traj_read(:, :, i_frame)
348 pos(i_el + 1) = pos_traj(1, i_atom, i_frame)
349 pos(i_el + 2) = pos_traj(2, i_atom, i_frame)
350 pos(i_el + 3) = pos_traj(3, i_atom, i_frame)
488 DEALLOCATE (pos, force, force_traj, pos_traj, force_var)
510 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: force_traj, pos_traj local
534 NULLIFY (local_parser, pos_traj, energy_traj, force_traj)
547 CALL reallocate(pos_traj, 1, 3, 1, nread, 1, n_frames_current)
557 pos_traj(:, i, n_frames) = vec*bohr
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