Searched refs:transl_v (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_util.F | 400 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
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H A D | qmmm_types_low.F | 214 REAL(KIND=dp), DIMENSION(3) :: dOmmOqm, utrasl, transl_v component
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H A D | input_restart_force_eval.F | 217 work = force_env%qmmm_env%qm%transl_v
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H A D | qmmm_init.F | 1480 qmmm_env%transl_v = vec
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_util.F | 400 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
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H A D | qmmm_types_low.F | 214 REAL(KIND=dp), DIMENSION(3) :: dOmmOqm, utrasl, transl_v component
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H A D | input_restart_force_eval.F | 218 work = force_env%qmmm_env%qm%transl_v
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H A D | qmmm_init.F | 1480 qmmm_env%transl_v = vec
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_energies.F | 428 WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_energies.F | 428 WRITE (trsl, '(I10,3F15.10)') itimes, qmmm_env%qm%transl_v
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