/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_metal/ |
H A D | benchmark.out.git.inp=lambda.in.args=5 | 1 lambda = 0.292209 ( 0.292210 ) <log w>= 392.169 K N(Ef)= 1.339210 at degauss= 0.005 2 lambda = 0.434897 ( 0.435054 ) <log w>= 352.859 K N(Ef)= 1.881761 at degauss= 0.010 3 lambda = 0.426162 ( 0.426485 ) <log w>= 341.089 K N(Ef)= 2.123229 at degauss= 0.015 4 lambda = 0.397723 ( 0.398071 ) <log w>= 336.034 K N(Ef)= 2.249739 at degauss= 0.020 5 lambda = 0.376434 ( 0.376754 ) <log w>= 332.234 K N(Ef)= 2.329803 at degauss= 0.025 6 lambda = 0.366955 ( 0.367242 ) <log w>= 328.919 K N(Ef)= 2.396029 at degauss= 0.030 7 lambda = 0.366119 ( 0.366383 ) <log w>= 326.236 K N(Ef)= 2.455226 at degauss= 0.035 8 lambda = 0.370428 ( 0.370681 ) <log w>= 324.210 K N(Ef)= 2.507873 at degauss= 0.040 9 lambda = 0.376898 ( 0.377147 ) <log w>= 322.720 K N(Ef)= 2.552966 at degauss= 0.045 10 lambda = 0.383794 ( 0.384041 ) <log w>= 321.634 K N(Ef)= 2.589582 at degauss= 0.050
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | set_occupations.f90 | 22 REAL(dp), INTENT(INOUT) :: degauss local 35 IF ( degauss /= 0.D0 ) THEN 38 degauss = 0.D0 44 lgauss = ( degauss > 0.0_dp ) 71 degauss = 0.0_dp 78 degauss = 0.0_dp 85 degauss = 0.0_dp 91 degauss = 0.0_dp
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H A D | gweights.f90 | 39 REAL(DP), INTENT(IN) :: degauss local 52 ef = efermig( et, nbnd, nks, nelec, wk, degauss, ngauss, is, isk ) 56 CALL gweights_only( nks, wk, is, isk, nbnd, nelec, degauss, & 93 REAL(DP), INTENT(IN) :: degauss local 118 wgauss( (ef-et(ibnd,kpoint))/degauss, ngauss ) 129 degauss * w1gauss( (ef-et(ibnd,kpoint))/degauss, ngauss )
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H A D | weights.f90 | 18 USE klist, ONLY : ltetra, lgauss, degauss, ngauss, nks, & 114 CALL gweights( nks, wk, nbnd, nelup, degauss, & 116 CALL gweights( nks, wk, nbnd, neldw, degauss, & 123 CALL gweights( nks, wk, nbnd, nelec, degauss, & 171 USE klist, ONLY : ltetra, lgauss, degauss, ngauss, nks, & 259 CALL gweights_only( nks, wk, 1, isk, nbnd, nelup, degauss, & 261 CALL gweights_only( nks, wk, 2, isk, nbnd, neldw, degauss, & 268 CALL gweights_only( nks, wk, 0, isk, nbnd, nelec, degauss, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | dos.f90 | 51 NAMELIST /dos/ outdir, prefix, fildos, degauss, ngauss, & local 75 degauss= 0.d0 84 degauss1 = degauss 155 degauss=degauss1 158 & "ngauss,degauss=",i4,f12.6/)') ngauss,degauss 163 & "ngauss,degauss=",i4,f12.6/)') ngauss,degauss 166 degauss=DeltaE/rytoev 169 & "ngauss,degauss=",i4,f12.6/)') ngauss,degauss 178 IF ( degauss > 0.0_dp ) Emin = Emin - 3.0_dp * degauss 184 IF ( degauss > 0.0_dp ) Emax = Emax + 3.0_dp * degauss [all …]
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H A D | molecularpdos.f90 | 64 REAL(DP) :: degauss, Emax, Emin, DeltaE variable 71 fileout, Emin, Emax, DeltaE, ngauss, degauss, kresolveddos local 119 degauss= 0.d0 262 IF (degauss/=0.d0) THEN 263 Eup = Eup + 3d0 * degauss 264 Elw = Elw - 3d0 * degauss 270 ie_delta = 5 * degauss / DeltaE + 1 301 delta=w0gauss((Emin+DeltaE*ie-etev)/degauss,ngauss) & 302 / degauss / rytoev 316 delta=w0gauss((Emin+DeltaE*ie-etev)/degauss,ngauss) & [all …]
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H A D | partialdos.f90 | 14 USE klist, ONLY: wk, nkstot, degauss, ngauss, lgauss, ltetra 50 IF (degauss/=0.d0) THEN 51 Eup = Eup + 3d0 * degauss 52 Elw = Elw - 3d0 * degauss 76 ie_delta = 5 * degauss / DeltaE + 1 111 / degauss / rytoev 305 IF (degauss/=0.d0) THEN 306 Eup = Eup + 3d0 * degauss 307 Elw = Elw - 3d0 * degauss 331 ie_delta = 5 * degauss / DeltaE + 1 [all …]
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H A D | stm.f90 | 29 USE klist, ONLY: xk, lgauss, degauss, ngauss, wk, nks, nelec, ngk, igk_k 105 degauss = 0.00001d0 123 up1 = up + 3.d0 * degauss 124 down1 = down - 3.d0 * degauss 132 / degauss, ngauss) 135 / degauss, ngauss)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/ESM_example/ |
H A D | run_example | 102 occupations='smearing', smearing='mp', degauss=0.03, 141 occupations='smearing', smearing='mp', degauss=0.03, 186 occupations='smearing', smearing='mp', degauss=0.03 227 occupations='smearing', smearing='mp', degauss=0.03 268 occupations='smearing', smearing='mp', degauss=0.03 310 occupations='smearing', smearing='mp', degauss=0.03 352 occupations='smearing', smearing='mp', degauss=0.03 394 occupations='smearing', smearing='mp', degauss=0.03 437 occupations='smearing', smearing='mp', degauss=0.03 482 occupations='smearing', smearing='mp', degauss=0.03 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_ortho.f90 | 42 USE klist, ONLY : ngk, lgauss, degauss, ngauss 122 wg1 = wgauss ((ef-et(ibnd,ikk)) / degauss, ngauss) 123 w0g = w0gauss((ef-et(ibnd,ikk)) / degauss, ngauss) / degauss 125 wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) 127 theta = wgauss (deltae / degauss, 0) 360 wg1 = wgauss ((ef-et(ibnd,ikk)) / degauss, ngauss) 361 w0g = w0gauss((ef-et(ibnd,ikk)) / degauss, ngauss) / degauss 365 wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) 367 theta = wgauss (deltae / degauss, 0)
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H A D | orthogonalize_omega.f90 | 78 wg1 = wgauss ((ef-et(ibnd,ikk)) / degauss, ngauss) 79 w0g = w0gauss((ef-et(ibnd,ikk)) / degauss, ngauss) / degauss 81 wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) 83 theta = wgauss (deltae / degauss, 0)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/Doc/ |
H A D | INPUT_DOS.def | 63 default { 'smearing' if degauss is given in input; 83 var degauss -type REAL { 130 - a value for degauss is not given as input to namelist &dos 135 - if @ref degauss is set to some value in namelist &DOS, that value 138 - if @ref degauss is NOT set to any value in namelist &DOS, the 139 value of @ref degauss and of @ref ngauss are read from the input data 142 - if @ref degauss is NOT set to any value in namelist &DOS, AND 143 there is no value of @ref degauss and of @ref ngauss in the input data 144 file, @ref degauss=@ref DeltaE (in Ry) and @ref ngauss=0 will be used
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/MolDos_example/ |
H A D | run_example | 117 degauss = 0.01d0 168 degauss = 0.01d0 196 degauss = 0.01470 223 degauss=0.01470, 256 degauss = 0.01d0 306 degauss = 0.01d0 333 degauss = 0.01470 362 degauss=0.01470,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | lambda.f90 | 27 real(kind=8) :: q(3,npk), wk(npk), degauss(nsigx), w2(nmodex), & variable 101 degauss(ng)=degauss1 104 if (degauss(ng).ne.degauss1.or.ngauss.ne.ngauss1) & 151 write(6,9015) lambda(ng), lambda2, logavg,dosef(ng),degauss(ng) 153 degauss(ng), lambda(ng), lambda2, logavg,dosef(ng) 168 write(iuelph,9020) (degauss(ng),ng=1,nsig)
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H A D | compute_weight.f90 | 19 USE klist, ONLY : wk, lgauss, degauss, ngauss, ltetra 80 theta = wgauss ( (et (jbnd,ikq) - et (ibnd,ikk) ) / degauss, 0) 81 wg2 = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss)
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H A D | ef_shift.f90 | 33 USE klist, ONLY : degauss, ngauss, ngk, ltetra 141 wfshift = 0.5d0 * def(ipert) * w0gauss( (ef-et(ibnd,ik))/degauss, ngauss) / degauss 188 USE klist, ONLY : degauss, ngauss, ngk, ltetra 295 wfshift = 0.5d0 * def(ipert) * w0gauss( (ef-et(ibnd,ik))/degauss, ngauss) / degauss
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/ForceTheorem_example/ |
H A D | run_example | 97 degauss=0.005 152 degauss=0.005 203 degauss=0.005 242 degauss = 0.005 263 degauss = 0.005
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example06/ |
H A D | run_example | 94 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 208 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 256 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 309 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 353 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02 450 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02 530 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02 690 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | orthogonalize.f90 | 32 USE klist, ONLY : lgauss, degauss, ngauss, ltetra, wk 90 wg1 = wgauss ((ef-et(ibnd,ikk)) / degauss, ngauss) 91 w0g = w0gauss((ef-et(ibnd,ikk)) / degauss, ngauss) / degauss 93 wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) 95 theta = wgauss (deltae / degauss, 0)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/gatefield/ |
H A D | run_example | 106 degauss = 0.002, 163 degauss = 0.002, 220 degauss = 0.002, 278 degauss = 0.002, 331 degauss = 0.002,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GUI/PWgui/modules/dos/ |
H A D | dos-event.tcl | 5 widget degauss disable 9 widget degauss enable
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/simple_transport/src/ |
H A D | ef.f90 | 163 double precision function sumk (et,nbnd,nks,wk,degauss,ngauss,ee) 171 double precision, intent(in) :: ee,degauss local 196 fd = 1.d0 / ( 1.d0+exp( (et(i,ik)-ee)/degauss ) ) 208 x = (ee-et(i,ik))/degauss/dsqrt(2.d0) 222 x = (ee-et(i,ik))/degauss/dsqrt(2.d0)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/projected_bands_example/ |
H A D | run_example | 110 occupations='smearing', smearing='mv', degauss=0.02 201 occupations='smearing', smearing='mv', degauss=0.02 321 ngauss=0, degauss=0.036748 424 degauss=0.02, 463 degauss=0.02, 585 ngauss=0, degauss=0.036748 741 ngauss=0, degauss=0.036748
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/examples/example01/ |
H A D | run_example | 109 degauss=0.01 170 degauss=0.01 232 degauss=0.01 294 degauss=0.01 331 degauss=0.01
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/VCSexample/ |
H A D | run_example | 112 degauss = 0.005 , 179 degauss = 0.005 , 238 degauss = 0.005 , 291 degauss = 0.005 ,
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