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 D | init_us_0.f90 | 62 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
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H A D | init_us_b0.f90 | 32 …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
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/tests/ |
H A D | bonded.cpp | 440 iListInput setAnharmPolarization(real alpha, real drcut, real khyp) in setAnharmPolarization() 445 iparams.anharm_polarize.drcut = drcut; in setAnharmPolarization()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/topology/ |
H A D | idef.h | 107 real alpha, drcut, khyp; member
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H A D | idef.cpp | 149 iparams.anharm_polarize.alpha, iparams.anharm_polarize.drcut, in printInteractionParameters()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/ |
H A D | convparm.cpp | 235 newparam->anharm_polarize.drcut = old[1]; in assign_param()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/listed_forces/ |
H A D | bonded.cpp | 746 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()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
H A D | tpxio.cpp | 1851 serializer->doReal(&iparams->anharm_polarize.drcut); in do_iparams()
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