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Searched refs:transl_v (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_util.F400 REAL(KIND=dp), DIMENSION(3) :: max_coord, min_coord, transl_v local
488 transl_v = (max_coord + min_coord)/2.0_dp
494 transl_v(:) = transl_v(:) - SUM(qm_cell%hmat, 2)/2.0_dp
497 transl_v = REAL(FLOOR(transl_v/qmmm_env%qm%utrasl), KIND=dp)* &
500 qmmm_env%qm%transl_v = qmmm_env%qm%transl_v + transl_v
503 particles_mm(ip)%r = particles_mm(ip)%r - transl_v
507 …v%qm%added_shells%added_particles(ip)%r = qmmm_env%qm%added_shells%added_particles(ip)%r - transl_v
508 … qmmm_env%qm%added_shells%added_cores(ip)%r = qmmm_env%qm%added_shells%added_cores(ip)%r - transl_v
H A Dqmmm_types_low.F214 REAL(KIND=dp), DIMENSION(3) :: dOmmOqm, utrasl, transl_v component
H A Dinput_restart_force_eval.F217 work = force_env%qmmm_env%qm%transl_v
H A Dqmmm_init.F1480 qmmm_env%transl_v = vec
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_util.F400 REAL(KIND=dp), DIMENSION(3) :: max_coord, min_coord, transl_v local
488 transl_v = (max_coord + min_coord)/2.0_dp
494 transl_v(:) = transl_v(:) - SUM(qm_cell%hmat, 2)/2.0_dp
497 transl_v = REAL(FLOOR(transl_v/qmmm_env%qm%utrasl), KIND=dp)* &
500 qmmm_env%qm%transl_v = qmmm_env%qm%transl_v + transl_v
503 particles_mm(ip)%r = particles_mm(ip)%r - transl_v
507 …v%qm%added_shells%added_particles(ip)%r = qmmm_env%qm%added_shells%added_particles(ip)%r - transl_v
508 … qmmm_env%qm%added_shells%added_cores(ip)%r = qmmm_env%qm%added_shells%added_cores(ip)%r - transl_v
H A Dqmmm_types_low.F214 REAL(KIND=dp), DIMENSION(3) :: dOmmOqm, utrasl, transl_v component
H A Dinput_restart_force_eval.F218 work = force_env%qmmm_env%qm%transl_v
H A Dqmmm_init.F1480 qmmm_env%transl_v = vec
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_energies.F428 WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_energies.F428 WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v