| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | integrator.F | 1314 roll_tol = -roll_tol_thrs
1361 roll_tol = 0.0_dp
1410 roll_tol = -roll_tol_thrs
1413 roll_tol = 0.0_dp
1743 roll_tol = -roll_tol_thrs
1792 roll_tol = 0._dp
1835 roll_tol = 0._dp
2040 roll_tol = 0._dp
2083 roll_tol = 0._dp
2311 roll_tol = 0.0_dp
[all …]
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| H A D | simpar_methods.F | 311 CALL section_vals_val_get(tmp_section, "ROLL_TOLERANCE", r_val=simpar%roll_tol)
312 IF (simpar%roll_tol <= EPSILON(0.0_dp)*1000.0_dp) &
316 simpar%roll_tol = MAX(EPSILON(0.0_dp)*1000.0_dp, simpar%roll_tol)
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| H A D | integrator_utils.F | 728 vector_v, roll_tol, iroll, infree, first, para_env, u) argument
745 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
783 … particle_set, vel, dt, simpar, vector_v, npt_loc%v, roll_tol, iroll, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | integrator.F | 1321 roll_tol = -roll_tol_thrs
1369 roll_tol = 0.0_dp
1418 roll_tol = -roll_tol_thrs
1421 roll_tol = 0.0_dp
1751 roll_tol = -roll_tol_thrs
1800 roll_tol = 0._dp
1843 roll_tol = 0._dp
2048 roll_tol = 0._dp
2091 roll_tol = 0._dp
2319 roll_tol = 0.0_dp
[all …]
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| H A D | simpar_methods.F | 311 CALL section_vals_val_get(tmp_section, "ROLL_TOLERANCE", r_val=simpar%roll_tol)
312 IF (simpar%roll_tol <= EPSILON(0.0_dp)*1000.0_dp) &
316 simpar%roll_tol = MAX(EPSILON(0.0_dp)*1000.0_dp, simpar%roll_tol)
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| H A D | integrator_utils.F | 728 vector_v, roll_tol, iroll, infree, first, para_env, u) argument
745 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
783 … particle_set, vel, dt, simpar, vector_v, npt_loc%v, roll_tol, iroll, &
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | constraint_util.F | 482 SUBROUTINE check_tol(roll_tol, iroll, char, matrix, veps) argument
484 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
500 roll_tol = -1.E10_dp
502 roll_tol = 0.0_dp
505 roll_tol = MAX(roll_tol, local_tol)
512 roll_tol = -1.E+10_dp
514 roll_tol = 0.0_dp
518 roll_tol = MAX(roll_tol, local_tol)
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| H A D | constraint.F | 341 … molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, & argument
352 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
459 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
487 veps, roll_tol, iroll, para_env, u, cell, local_particles) argument
499 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
600 CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
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| H A D | simpar_types.F | 64 REAL(KIND=dp) :: shake_tol, roll_tol component
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | constraint_util.F | 482 SUBROUTINE check_tol(roll_tol, iroll, char, matrix, veps) argument
484 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
500 roll_tol = -1.E10_dp
502 roll_tol = 0.0_dp
505 roll_tol = MAX(roll_tol, local_tol)
512 roll_tol = -1.E+10_dp
514 roll_tol = 0.0_dp
518 roll_tol = MAX(roll_tol, local_tol)
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| H A D | constraint.F | 341 … molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, & argument
352 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
459 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
487 veps, roll_tol, iroll, para_env, u, cell, local_particles) argument
499 REAL(KIND=dp), INTENT(OUT) :: roll_tol local
600 CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
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| H A D | simpar_types.F | 64 REAL(KIND=dp) :: shake_tol, roll_tol component
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