Searched refs:invdt_history (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | metadynamics_utils.F | 699 IF (SIZE(hills_env%invdt_history) < n_hills + 1) THEN 701 tnp(1:n_hills) = hills_env%invdt_history 703 DEALLOCATE (hills_env%invdt_history) 704 hills_env%invdt_history => tnp 715 IF (wtcontrol) hills_env%invdt_history(n_hills) = invdt 742 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: invdt_history local 754 wtcontrol = PRESENT(invdt_history) 765 DEALLOCATE (invdt_history) 773 ALLOCATE (invdt_history(n_hills)) 838 invdt_history(i) = rval [all …]
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H A D | metadynamics_types.F | 51 REAL(KIND=dp), DIMENSION(:), POINTER :: invdt_history component 187 ALLOCATE (meta_env%hills_env%invdt_history(0)) 339 IF (ASSOCIATED(hills_env%invdt_history)) THEN 340 DEALLOCATE (hills_env%invdt_history)
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H A D | metadynamics.F | 867 invdt_history=hills_env%invdt_history) 932 V_to_fes = 1.0_dp + meta_env%wttemperature*hills_env%invdt_history(ih) 1043 …meta_env%well_tempered) dfunc = dfunc/(1.0_dp + meta_env%wttemperature*hills_env%invdt_history(ih))
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | metadynamics_utils.F | 699 IF (SIZE(hills_env%invdt_history) < n_hills + 1) THEN 701 tnp(1:n_hills) = hills_env%invdt_history 703 DEALLOCATE (hills_env%invdt_history) 704 hills_env%invdt_history => tnp 715 IF (wtcontrol) hills_env%invdt_history(n_hills) = invdt 742 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: invdt_history local 754 wtcontrol = PRESENT(invdt_history) 765 DEALLOCATE (invdt_history) 773 ALLOCATE (invdt_history(n_hills)) 838 invdt_history(i) = rval [all …]
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H A D | metadynamics_types.F | 52 REAL(KIND=dp), DIMENSION(:), POINTER :: invdt_history component 189 ALLOCATE (meta_env%hills_env%invdt_history(0)) 349 IF (ASSOCIATED(hills_env%invdt_history)) THEN 350 DEALLOCATE (hills_env%invdt_history)
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H A D | metadynamics.F | 868 invdt_history=hills_env%invdt_history) 933 V_to_fes = 1.0_dp + meta_env%wttemperature*hills_env%invdt_history(ih) 1044 …meta_env%well_tempered) dfunc = dfunc/(1.0_dp + meta_env%wttemperature*hills_env%invdt_history(ih))
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | input_cp2k_restarts.F | 2307 CALL val_create(my_val, r_val=meta_env%hills_env%invdt_history(irk))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | input_cp2k_restarts.F | 2301 CALL val_create(my_val, r_val=meta_env%hills_env%invdt_history(irk))
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