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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/ph_metal/
H A Dbenchmark.out.git.inp=lambda.in.args=51 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dset_occupations.f9022 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
H A Dgweights.f9039 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 )
H A Dweights.f9018 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, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Ddos.f9051 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 …]
H A Dmolecularpdos.f9064 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 …]
H A Dpartialdos.f9014 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 …]
H A Dstm.f9029 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/ESM_example/
H A Drun_example102 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dlr_ortho.f9042 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)
H A Dorthogonalize_omega.f9078 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/Doc/
H A DINPUT_DOS.def63 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/MolDos_example/
H A Drun_example117 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,
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dlambda.f9027 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)
H A Dcompute_weight.f9019 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)
H A Def_shift.f9033 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/ForceTheorem_example/
H A Drun_example97 degauss=0.005
152 degauss=0.005
203 degauss=0.005
242 degauss = 0.005
263 degauss = 0.005
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example06/
H A Drun_example94 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dorthogonalize.f9032 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/gatefield/
H A Drun_example106 degauss = 0.002,
163 degauss = 0.002,
220 degauss = 0.002,
278 degauss = 0.002,
331 degauss = 0.002,
/dports/science/quantum-espresso/q-e-qe-6.7.0/GUI/PWgui/modules/dos/
H A Ddos-event.tcl5 widget degauss disable
9 widget degauss enable
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/simple_transport/src/
H A Def.f90163 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)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/projected_bands_example/
H A Drun_example110 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/examples/example01/
H A Drun_example109 degauss=0.01
170 degauss=0.01
232 degauss=0.01
294 degauss=0.01
331 degauss=0.01
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/VCSexample/
H A Drun_example112 degauss = 0.005 ,
179 degauss = 0.005 ,
238 degauss = 0.005 ,
291 degauss = 0.005 ,

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