| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
| H A D | gopt_param_types.F | 65 REAL(KIND=dp) :: max_dr, max_force, rms_dr, rms_force component
121 CALL section_vals_val_get(gopt_section, "MAX_DR", r_val=gopt_param%max_dr)
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| H A D | integrator_utils.F | 80 REAL(KIND=dp) :: max_dr, max_dsc component
1162 tmp%max_dr = 0.0_dp
1204 tmp%max_dr = MAX(tmp%max_dr, &
1247 tmp%max_dr = MAX(tmp%max_dr, &
1274 … tmp%max_dr = MAX(tmp%max_dr, ABS(particle_set(iparticle)%r(1) - tmp%pos(1, iparticle)), &
1306 tmp%max_dr = MAX(tmp%max_dr, &
1597 CALL mp_max(tmp%max_dr, para_env%group)
1598 IF (tmp%max_dr > simpar%dr_tol) THEN
1623 CALL mp_max(tmp%max_dr, para_env%group)
1624 IF (tmp%max_dr > simpar%dr_tol) THEN
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| H A D | neb_utils.F | 1020 REAL(KIND=dp) :: max_dr, max_force, my_max_dr, & local
1029 CALL section_vals_val_get(cc_section, "MAX_DR", r_val=max_dr)
1039 IF (my_max_dr < max_dr) labels(1) = "YES"
1053 'MAX DISPLACEMENT =', my_max_dr, max_dr, labels(1), &
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| H A D | gopt_f_methods.F | 519 dxcon = gopt_param%max_dr
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
| H A D | gopt_param_types.F | 65 REAL(KIND=dp) :: max_dr, max_force, rms_dr, rms_force component
121 CALL section_vals_val_get(gopt_section, "MAX_DR", r_val=gopt_param%max_dr)
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| H A D | integrator_utils.F | 80 REAL(KIND=dp) :: max_dr, max_dsc component
1162 tmp%max_dr = 0.0_dp
1204 tmp%max_dr = MAX(tmp%max_dr, &
1247 tmp%max_dr = MAX(tmp%max_dr, &
1274 … tmp%max_dr = MAX(tmp%max_dr, ABS(particle_set(iparticle)%r(1) - tmp%pos(1, iparticle)), &
1306 tmp%max_dr = MAX(tmp%max_dr, &
1597 CALL mp_max(tmp%max_dr, para_env%group)
1598 IF (tmp%max_dr > simpar%dr_tol) THEN
1623 CALL mp_max(tmp%max_dr, para_env%group)
1624 IF (tmp%max_dr > simpar%dr_tol) THEN
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| H A D | neb_utils.F | 1020 REAL(KIND=dp) :: max_dr, max_force, my_max_dr, & local
1029 CALL section_vals_val_get(cc_section, "MAX_DR", r_val=max_dr)
1039 IF (my_max_dr < max_dr) labels(1) = "YES"
1053 'MAX DISPLACEMENT =', my_max_dr, max_dr, labels(1), &
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| H A D | gopt_f_methods.F | 519 dxcon = gopt_param%max_dr
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
| H A D | gmx_disre.cpp | 534 real max_dr, in dump_disre_matrix() argument
646 if (max_dr > 0) in dump_disre_matrix()
648 if (hi > max_dr) in dump_disre_matrix()
652 max_dr, hi); in dump_disre_matrix()
654 hi = max_dr; in dump_disre_matrix()
684 static real max_dr = 0; in gmx_disre() local
695 { &max_dr }, in gmx_disre()
929 topInfo.mtop(), max_dr, nlevels, bThird); in gmx_disre()
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| /dports/science/octopus/octopus-10.5/ |
| H A D | ChangeLog | 34329 * max_dr gives now the largest displacement that will occurs in
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