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Searched refs:rcutus (Results 1 – 25 of 54) sorted by relevance

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/dports/science/quantum-espresso/q-e-qe-6.7.0/GUI/QE-modes/qe-modes.templates/
H A Dld1.in31 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) ]
/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/
H A Dpseudo_types.f90136 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 )
H A Dread_upf_v1.f90147 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), &
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dpaw_type.f9037 rcutus (:), & ! the cutoff component
83 ALLOCATE ( paw%rcutus(size_nwfc) )
109 IF( ASSOCIATED( paw%rcutus ) ) DEALLOCATE( paw%rcutus )
H A Del_config.f90305 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)) &
H A Docc_spin.f90144 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)
H A Dexport_upf.f9017 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
H A Dld1_readin.f9024 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 )
H A Drun_test.f9023 rcut, rcutus, rcutts, rcutusts, etot, etots0, etots, &
92 rcutus(n1)>1.e-3_DP)) then
94 rcutusts(n)=rcutus(n1)
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/paw_examples/reference/
H A DNa-2s2p.out68 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
H A DCu.out78 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
H A DFe.out82 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
H A DPd.out93 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
H A DO-lda.out59 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
H A DO.out59 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
H A DBe.out59 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
H A DC.out59 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
H A DN.out60 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
H A DP.out66 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
H A DS.out66 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
H A DSi.out66 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
H A DCl.out66 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
H A DGe.out78 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
H A DLi-1s.out56 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/examples/pseudo-gen/reference/
H A Do.out50 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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