Searched refs:diff_ss (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | metadynamics.F | 484 diff_ss = cv%ss - cv%ss0 487 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 490 cv%ff_s = cv%lambda*(diff_ss) 660 diff_ss = cv%ss - cv%ss0 663 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 666 cv%ff_s = cv%lambda*(diff_ss) 758 diff_ss = cv%ss - cv%ss0 761 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 764 cv%ff_s = cv%lambda*(diff_ss) 1022 diff_ss(i) = SIGN(1.0_dp, ASIN(SIN(diff_ss(i))))*ACOS(COS(diff_ss(i))) [all …]
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H A D | metadynamics_utils.F | 909 diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos 912 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 914 efunc = colvars(ih)%walls(iwall)%k_quadratic*diff_ss**2 918 IF (diff_ss > 0.0_dp) THEN 923 IF (diff_ss < 0.0_dp) THEN 932 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 934 efunc = colvars(ih)%walls(iwall)%k_quartic*diff_ss*diff_ss**4 938 IF (diff_ss > 0.0_dp) THEN 943 IF (diff_ss < 0.0_dp) THEN 952 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | metadynamics.F | 485 diff_ss = cv%ss - cv%ss0 488 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 491 cv%ff_s = cv%lambda*(diff_ss) 661 diff_ss = cv%ss - cv%ss0 664 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 667 cv%ff_s = cv%lambda*(diff_ss) 759 diff_ss = cv%ss - cv%ss0 762 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 765 cv%ff_s = cv%lambda*(diff_ss) 1023 diff_ss(i) = SIGN(1.0_dp, ASIN(SIN(diff_ss(i))))*ACOS(COS(diff_ss(i))) [all …]
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H A D | metadynamics_utils.F | 909 diff_ss = colvars(ih)%ss0 - colvars(ih)%walls(iwall)%pos 912 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 914 efunc = colvars(ih)%walls(iwall)%k_quadratic*diff_ss**2 918 IF (diff_ss > 0.0_dp) THEN 923 IF (diff_ss < 0.0_dp) THEN 932 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 934 efunc = colvars(ih)%walls(iwall)%k_quartic*diff_ss*diff_ss**4 938 IF (diff_ss > 0.0_dp) THEN 943 IF (diff_ss < 0.0_dp) THEN 952 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | tamc_run.F | 766 REAL(kind=dp) :: diff_ss, dt, rval local 834 diff_ss = cv%ss - cv%ss0 837 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 839 cv%epot_s = 0.5_dp*cv%lambda*diff_ss*diff_ss 840 cv%ff_s = cv%lambda*(diff_ss)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | tamc_run.F | 773 REAL(kind=dp) :: diff_ss, dt, rval local 841 diff_ss = cv%ss - cv%ss0 844 diff_ss = SIGN(1.0_dp, ASIN(SIN(diff_ss)))*ACOS(COS(diff_ss)) 846 cv%epot_s = 0.5_dp*cv%lambda*diff_ss*diff_ss 847 cv%ff_s = cv%lambda*(diff_ss)
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