/dports/science/quantum-espresso/q-e-qe-6.7.0/GUI/QE-modes/qe-modes.templates/ |
H A D | ld1.in | 31 nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) [ jjs(1) ] 32 nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) [ jjs(2) ] 34 nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) [ jjs(nwfs) ]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/ |
H A D | pseudo_types.f90 | 136 REAL(DP), ALLOCATABLE :: rcutus(:)! ultrasoft cut-off radius (nbeta) component 178 REAL(DP),ALLOCATABLE :: rcutus(:) ! US cutoff radius component 208 IF ( ALLOCATED(conf%rcutus)) DEALLOCATE(conf%rcutus) 231 IF( ALLOCATED( upf%rcutus ) ) DEALLOCATE( upf%rcutus )
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H A D | read_upf_v1.f90 | 147 IF(upf%rcutus(1)<1.e-9_DP) THEN 378 ALLOCATE( upf%rcutus( 1 ) ) 387 ALLOCATE( upf%rcutus( upf%nbeta ) ) 395 upf%rcutus = 0.0_DP 406 read (iunps, *, err=200,iostat=ios) upf%rcut(nb), upf%rcutus(nb) 774 idummy, rdummy, upf%rcut(nb), upf%rcutus (nb), rdummy 787 upf%rcutus(nb:upf%nbeta) = -1.0 811 upf%rcutus(1), &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | paw_type.f90 | 37 rcutus (:), & ! the cutoff component 83 ALLOCATE ( paw%rcutus(size_nwfc) ) 109 IF( ASSOCIATED( paw%rcutus ) ) DEALLOCATE( paw%rcutus )
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H A D | el_config.f90 | 305 isws, jjs, enls, rcut, rcutus ) argument 320 rcut(nwfsx), rcutus(nwfsx) local 337 rcut(n), rcutus(n), isws(n) 345 rcut(n), rcutus(n) 354 rcut(n), rcutus(n), jjs(n) 370 if (rcut(n) > rcutus(n)) &
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H A D | occ_spin.f90 | 144 real(DP) :: oc(nwfx), jj(nwfx), rcut(nwfx), rcutus(nwfx), enls(nwfx) local 173 rcutus(m+1)=rcutus(m) 181 rcutus(n+1)=rcutus(n)
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H A D | export_upf.f90 | 17 nnts, rcutusts, rcutts, rcut, rcutus, els, ikk, nwfs, & 164 upf%rcut(nbeta), upf%rcutus(nbeta)) 169 upf%rcutus(nb) = rcutus(nb) 188 at_conf%rcutus(nwfs),& 195 at_conf%rcutus(1:nwfs) = rcutus(1:nwfs) ! outer cutoff radius
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H A D | ld1_readin.f90 | 24 el, nn, ll, jj, oc, isw, nwf,rcut, rcutus, & 421 isws, jjs, enls, rcut, rcutus ) 425 (nwfs,nwfsx,els,nns,lls,jjs,ocs,rcut,rcutus,enls,isws,rel_dist) 430 if (pseudotype < 3) rcutus(ns) = rcut(ns) 438 if (rcut(ns) /= rcutus(ns)) then 804 rcutus 817 call mp_bcast( rcutus, ionode_id, world_comm )
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H A D | run_test.f90 | 23 rcut, rcutus, rcutts, rcutusts, etot, etots0, etots, & 92 rcutus(n1)>1.e-3_DP)) then 94 rcutusts(n)=rcutus(n1)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/paw_examples/reference/ |
H A D | Na-2s2p.out | 68 Wfc-us 2S rcutus= 2.287 Estimated cut-off energy= 11.10 Ry 72 Wfc-us 3S rcutus= 2.287 Estimated cut-off energy= 7.82 Ry 76 Wfc-us 3S rcutus= 2.287 Estimated cut-off energy= 8.18 Ry 80 Wfc-us 2P rcutus= 2.287 Estimated cut-off energy= 16.55 Ry 84 Wfc-us 3P rcutus= 2.287 Estimated cut-off energy= 12.99 Ry 88 Wfc-us 3P rcutus= 2.287 Estimated cut-off energy= 13.37 Ry
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H A D | Cu.out | 78 Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 27.19 Ry 82 Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 47.22 Ry 86 Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.02 Ry 90 Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.82 Ry 94 Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 13.47 Ry 98 Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 14.19 Ry
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H A D | Fe.out | 82 Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 24.27 Ry 86 Wfc-us 3D rcutus= 2.208 Estimated cut-off energy= 28.10 Ry 90 Wfc-us 4S rcutus= 2.208 Estimated cut-off energy= 8.87 Ry 94 Wfc-us 4S rcutus= 2.208 Estimated cut-off energy= 9.87 Ry 98 Wfc-us 4P rcutus= 2.321 Estimated cut-off energy= 13.16 Ry 102 Wfc-us 4P rcutus= 2.321 Estimated cut-off energy= 13.90 Ry
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H A D | Pd.out | 93 Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 19.61 Ry 97 Wfc-us 4D rcutus= 2.451 Estimated cut-off energy= 33.69 Ry 101 Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.19 Ry 105 Wfc-us 5S rcutus= 2.451 Estimated cut-off energy= 7.73 Ry 109 Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 10.53 Ry 113 Wfc-us 5P rcutus= 2.576 Estimated cut-off energy= 11.82 Ry
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H A D | O-lda.out | 59 Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 26.85 Ry 63 Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.52 Ry 67 Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.34 Ry 71 Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.92 Ry
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H A D | O.out | 59 Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 26.90 Ry 63 Wfc-us 2S rcutus= 1.344 Estimated cut-off energy= 35.75 Ry 67 Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 32.37 Ry 71 Wfc-us 2P rcutus= 1.561 Estimated cut-off energy= 37.78 Ry
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H A D | Be.out | 59 Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 16.59 Ry 63 Wfc-us 2S rcutus= 1.590 Estimated cut-off energy= 18.86 Ry 67 Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 28.77 Ry 71 Wfc-us 2P rcutus= 1.590 Estimated cut-off energy= 29.20 Ry
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H A D | C.out | 59 Wfc-us 2S rcutus= 1.295 Estimated cut-off energy= 26.88 Ry 63 Wfc-us 2S rcutus= 1.295 Estimated cut-off energy= 29.06 Ry 67 Wfc-us 2P rcutus= 1.467 Estimated cut-off energy= 35.34 Ry 71 Wfc-us 2P rcutus= 1.467 Estimated cut-off energy= 36.66 Ry
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H A D | N.out | 60 Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 28.14 Ry 64 Wfc-us 2S rcutus= 1.289 Estimated cut-off energy= 32.23 Ry 68 Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 36.25 Ry 72 Wfc-us 2P rcutus= 1.461 Estimated cut-off energy= 38.64 Ry
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H A D | P.out | 66 Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 17.51 Ry 70 Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 21.29 Ry 74 Wfc-us 3P rcutus= 1.595 Estimated cut-off energy= 28.73 Ry 78 Wfc-us 3P rcutus= 1.595 Estimated cut-off energy= 31.10 Ry
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H A D | S.out | 66 Wfc-us 3S rcutus= 1.612 Estimated cut-off energy= 17.82 Ry 70 Wfc-us 3S rcutus= 1.612 Estimated cut-off energy= 21.98 Ry 74 Wfc-us 3P rcutus= 1.612 Estimated cut-off energy= 28.82 Ry 78 Wfc-us 3P rcutus= 1.612 Estimated cut-off energy= 30.59 Ry
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H A D | Si.out | 66 Wfc-us 3S rcutus= 1.797 Estimated cut-off energy= 13.77 Ry 70 Wfc-us 3S rcutus= 1.797 Estimated cut-off energy= 19.91 Ry 74 Wfc-us 3P rcutus= 1.797 Estimated cut-off energy= 22.52 Ry 78 Wfc-us 3P rcutus= 1.797 Estimated cut-off energy= 27.15 Ry
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H A D | Cl.out | 66 Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 18.70 Ry 70 Wfc-us 3S rcutus= 1.595 Estimated cut-off energy= 24.76 Ry 74 Wfc-us 3P rcutus= 1.807 Estimated cut-off energy= 23.76 Ry 78 Wfc-us 3P rcutus= 1.807 Estimated cut-off energy= 27.16 Ry
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H A D | Ge.out | 78 Wfc-us 4S rcutus= 2.361 Estimated cut-off energy= 8.71 Ry 82 Wfc-us 4S rcutus= 2.361 Estimated cut-off energy= 16.02 Ry 86 Wfc-us 4P rcutus= 2.361 Estimated cut-off energy= 13.55 Ry 90 Wfc-us 4P rcutus= 2.361 Estimated cut-off energy= 17.30 Ry
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H A D | Li-1s.out | 56 Wfc-us 1S rcutus= 1.780 Estimated cut-off energy= 17.40 Ry 60 Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.08 Ry 64 Wfc-us 2S rcutus= 2.120 Estimated cut-off energy= 9.41 Ry
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/pseudo-gen/reference/ |
H A D | o.out | 50 Wfc-us 2S rcutus= 1.683 Estimated cut-off energy= 17.92 Ry 55 Wfc-us 2S rcutus= 1.683 Estimated cut-off energy= 33.87 Ry 60 Wfc-us 2P rcutus= 1.683 Estimated cut-off energy= 28.04 Ry 65 Wfc-us 2P rcutus= 1.683 Estimated cut-off energy= 35.27 Ry
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