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

/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dinit_us_0.f9062 REAL(DP) :: qmax, rcut, drcut local
71 drcut = ABS(LOG(eps8))/SQRT(ecutrho)
76 WRITE (stdout,*) 'RCUT:', rcut, drcut, rcut+drcut
78 IF ( rgrid(nt)%r(ir) < rcut+drcut ) upf(nt)%kkbeta=ir
H A Dinit_us_b0.f9032 …REAL(DP) :: rcut, drcut ! beta function cutoff radius and its estimated increase due to the filter… local
56 drcut = 3.D0 * ABS(LOG(eps)) / SQRT(ecutwfc)/ 2.D0 ! estimate (to be restricted later)
73 IF ( rgrid(nt)%r(ir) < rcut + drcut ) upf(nt)%kkbeta=ir
/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/tests/
H A Dbonded.cpp440 iListInput setAnharmPolarization(real alpha, real drcut, real khyp) in setAnharmPolarization()
445 iparams.anharm_polarize.drcut = drcut; in setAnharmPolarization()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/topology/
H A Didef.h107 real alpha, drcut, khyp; member
H A Didef.cpp149 iparams.anharm_polarize.alpha, iparams.anharm_polarize.drcut, in printInteractionParameters()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/
H A Dconvparm.cpp235 newparam->anharm_polarize.drcut = old[1]; in assign_param()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/
H A Dbonded.cpp746 real dr, dr2, fbond, vbond, vtot, ksh, khyp, drcut, ddr, ddr3; in anharm_polarize() local
757 drcut = forceparams[type].anharm_polarize.drcut; in anharm_polarize()
770 if (dr > drcut) in anharm_polarize()
772 ddr = dr - drcut; in anharm_polarize()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/
H A Dtpxio.cpp1851 serializer->doReal(&iparams->anharm_polarize.drcut); in do_iparams()