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Searched refs:invdt_history (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmetadynamics_utils.F699 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 …]
H A Dmetadynamics_types.F51 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)
H A Dmetadynamics.F867 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))
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmetadynamics_utils.F699 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 …]
H A Dmetadynamics_types.F52 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)
H A Dmetadynamics.F868 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))
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dinput_cp2k_restarts.F2307 CALL val_create(my_val, r_val=meta_env%hills_env%invdt_history(irk))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dinput_cp2k_restarts.F2301 CALL val_create(my_val, r_val=meta_env%hills_env%invdt_history(irk))