Home
last modified time | relevance | path

Searched refs:diff_ss (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmetadynamics.F484 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 …]
H A Dmetadynamics_utils.F909 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmetadynamics.F485 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 …]
H A Dmetadynamics_utils.F909 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F766 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F773 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)