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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/
H A Dcheck.py46 for ecut in cutoffs:
47 atoms.calc = GPAW(mode=PW(ecut),
54 con.write(atoms, name=name, test='pw1', ecut=ecut)
83 for ecut in cutoffs:
84 atoms.calc = GPAW(mode=PW(ecut),
91 con.write(atoms, name=name, test='pw2', ecut=ecut)
162 decut = ecut - 0.5 * ecut2
163 energies = abs(ecut - ecut[-1])
167 eg -= ecut[-1]
171 eL -= ecut[-1]
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/
H A Dtest_factories.py55 multi = ebands_input(self.si_structure, self.si_pseudo, kppa=10, ecut=2)
118 shifts=(0.5, 0.5, 0.5), ecut=2)
153 ecut=2)
253 ecut = 4
254 multi = scf_phonons_inputs(self.si_structure, self.si_pseudo, scf_kppa, ecut=ecut)
369 ecut = 2
370 … gs_inp = gs_input(self.si_structure, self.si_pseudo, kppa=100, ecut=ecut, spin_mode="polarized")
372 assert "ecutsigx" in hyb_inp and hyb_inp["ecutsigx"] == ecut * 2
384 scf_inp = scf_for_phonons(self.si_structure, self.si_pseudo, kppa=1000, ecut=3)
405 gs_inp = gs_input(self.gan_structure, pseudos, kppa=None, ecut=2,
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/EXX_example/
H A Drun_example270 ecut=80
288 ecutwfc = $ecut ,
309 $PW_COMMAND < o.inp > o.$xc.$ps.out-$ecut
333 ecutwfc = $ecut ,
354 $PW_COMMAND < c.inp > c.$xc.$ps.out-$ecut
378 ecutwfc = $ecut ,
399 $PW_COMMAND < n.inp > n.$xc.$ps.out-$ecut
424 ecutwfc = $ecut ,
446 $PW_COMMAND < n2.inp > n2.$xc.$ps.out-$ecut
471 ecutwfc = $ecut ,
[all …]
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/ralda/
H A Dtest_ralda_energy_Si.py39 E_rpa1 = rpa.calculate(ecut=[25, 50])
42 E_rpa2 = fxc.calculate(ecut=[25, 50])
45 E_ralda = fxc.calculate(ecut=[25, 50])
48 E_rapbe = fxc.calculate(ecut=[25, 50])
51 E_raldawave = fxc.calculate(ecut=[25, 50])
54 E_rapbewave = fxc.calculate(ecut=[25, 50])
58 E_JGMs = fxc.calculate(ecut=[25, 50])
62 E_CPdyn = fxc.calculate(ecut=[25, 50])
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/rpa/
H A Dtest_rpa_energy_Na.py11 ecut = 350
12 calc = GPAW(mode=PW(ecut),
28 ecut = 120
30 rpa = RPACorrelation(calc, txt='rpa_%s.txt' % ecut)
31 E = rpa.calculate(ecut=[ecut])
H A Dtest_rpa_energy_Si.py20 ecut = 50
22 E_rpa_noqsym = rpa.calculate(ecut=[ecut])
25 E_rpa_qsym = rpa.calculate(ecut=[ecut])
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/big/dcdft/
H A Dpbe_abinit_fhi.py16 ecut = 120 variable
24 code = 'abinit' + '-' + '_c' + str(ecut) + '_e' + linspacestr
49 id = c.reserve(name=name, ecut=ecut,
62 ecut=ecut * Rydberg,
77 name=name, ecut=ecut,
H A Dpbe_abinit_hgh.py24 ecut = 250 variable
36 code = 'abinit' + '-' + '_c' + str(ecut) + '_e' + linspacestr
60 id = c.reserve(name=name, ecut=ecut,
75 ecut=ecut * Rydberg,
93 name=name, ecut=ecut,
H A Dpbe_abinit_paw.py24 ecut = 100 variable
37 code = 'abinit' + '-' + '_c' + str(ecut) + str(pawecutdg) + '_e' + linspacestr
61 id = c.reserve(name=name, ecut=ecut, pawecutdg=pawecutdg,
76 ecut=ecut * Rydberg,
95 name=name, ecut=ecut, pawecutdg=pawecutdg,
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/ESM_example/reference/
H A DAl001_bc3_vp05.out149 iteration # 1 ecut= 20.00 Ry beta=0.30
167 iteration # 2 ecut= 20.00 Ry beta=0.30
179 iteration # 3 ecut= 20.00 Ry beta=0.30
191 iteration # 4 ecut= 20.00 Ry beta=0.30
201 iteration # 5 ecut= 20.00 Ry beta=0.30
211 iteration # 6 ecut= 20.00 Ry beta=0.30
221 iteration # 7 ecut= 20.00 Ry beta=0.30
373 iteration # 1 ecut= 20.00 Ry beta=0.30
394 iteration # 2 ecut= 20.00 Ry beta=0.30
404 iteration # 3 ecut= 20.00 Ry beta=0.30
[all …]
H A DAl001_bc3_vm05.out149 iteration # 1 ecut= 20.00 Ry beta=0.30
167 iteration # 2 ecut= 20.00 Ry beta=0.30
179 iteration # 3 ecut= 20.00 Ry beta=0.30
191 iteration # 4 ecut= 20.00 Ry beta=0.30
201 iteration # 5 ecut= 20.00 Ry beta=0.30
211 iteration # 6 ecut= 20.00 Ry beta=0.30
221 iteration # 7 ecut= 20.00 Ry beta=0.30
373 iteration # 1 ecut= 20.00 Ry beta=0.30
389 iteration # 2 ecut= 20.00 Ry beta=0.30
399 iteration # 3 ecut= 20.00 Ry beta=0.30
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_workflow_vc-relax_scf/
H A Dbenchmark.out.git.inp=vc-relax1.in.args=1115 iteration # 1 ecut= 25.00 Ry beta= 0.70
124 iteration # 2 ecut= 25.00 Ry beta= 0.70
133 iteration # 3 ecut= 25.00 Ry beta= 0.70
142 iteration # 4 ecut= 25.00 Ry beta= 0.70
151 iteration # 5 ecut= 25.00 Ry beta= 0.70
160 iteration # 6 ecut= 25.00 Ry beta= 0.70
169 iteration # 7 ecut= 25.00 Ry beta= 0.70
178 iteration # 8 ecut= 25.00 Ry beta= 0.70
256 iteration # 1 ecut= 25.00 Ry beta= 0.70
265 iteration # 2 ecut= 25.00 Ry beta= 0.70
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_workflow_vc-relax_dos/
H A Dbenchmark.out.git.inp=vc-relax1.in.args=1115 iteration # 1 ecut= 25.00 Ry beta= 0.70
124 iteration # 2 ecut= 25.00 Ry beta= 0.70
133 iteration # 3 ecut= 25.00 Ry beta= 0.70
142 iteration # 4 ecut= 25.00 Ry beta= 0.70
151 iteration # 5 ecut= 25.00 Ry beta= 0.70
160 iteration # 6 ecut= 25.00 Ry beta= 0.70
169 iteration # 7 ecut= 25.00 Ry beta= 0.70
178 iteration # 8 ecut= 25.00 Ry beta= 0.70
256 iteration # 1 ecut= 25.00 Ry beta= 0.70
265 iteration # 2 ecut= 25.00 Ry beta= 0.70
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_relax/
H A Dbenchmark.out.git.inp=relax2.in107 iteration # 1 ecut= 12.00 Ry beta= 0.30
119 iteration # 2 ecut= 12.00 Ry beta= 0.30
129 iteration # 3 ecut= 12.00 Ry beta= 0.30
139 iteration # 4 ecut= 12.00 Ry beta= 0.30
149 iteration # 5 ecut= 12.00 Ry beta= 0.30
159 iteration # 6 ecut= 12.00 Ry beta= 0.30
169 iteration # 7 ecut= 12.00 Ry beta= 0.30
179 iteration # 8 ecut= 12.00 Ry beta= 0.30
189 iteration # 9 ecut= 12.00 Ry beta= 0.30
199 iteration # 10 ecut= 12.00 Ry beta= 0.30
[all …]
H A Dbenchmark.out.git.inp=relax2-bfgs_ndim3.in107 iteration # 1 ecut= 12.00 Ry beta= 0.30
119 iteration # 2 ecut= 12.00 Ry beta= 0.30
129 iteration # 3 ecut= 12.00 Ry beta= 0.30
139 iteration # 4 ecut= 12.00 Ry beta= 0.30
149 iteration # 5 ecut= 12.00 Ry beta= 0.30
159 iteration # 6 ecut= 12.00 Ry beta= 0.30
169 iteration # 7 ecut= 12.00 Ry beta= 0.30
179 iteration # 8 ecut= 12.00 Ry beta= 0.30
189 iteration # 9 ecut= 12.00 Ry beta= 0.30
199 iteration # 10 ecut= 12.00 Ry beta= 0.30
[all …]
H A Dbenchmark.out.git.inp=relax-el.in127 iteration # 1 ecut= 25.00 Ry beta= 0.50
137 iteration # 2 ecut= 25.00 Ry beta= 0.50
149 iteration # 3 ecut= 25.00 Ry beta= 0.50
161 iteration # 4 ecut= 25.00 Ry beta= 0.50
173 iteration # 5 ecut= 25.00 Ry beta= 0.50
183 iteration # 6 ecut= 25.00 Ry beta= 0.50
193 iteration # 7 ecut= 25.00 Ry beta= 0.50
205 iteration # 8 ecut= 25.00 Ry beta= 0.50
215 iteration # 9 ecut= 25.00 Ry beta= 0.50
225 iteration # 10 ecut= 25.00 Ry beta= 0.50
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/
H A Ditest_gw.py39 ecut = 4
42 ecut=ecut,
43 pawecutdg=ecut*2 if multi.ispaw else None,
64 ecutwfn=ecut,
83 ecutwfn=ecut,
226 ecut, ecuteps, ecutsigx = 4, 2, 3
231 ecut=ecut,
239 ecut=ecut, pawecutdg=None,
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/monoO_1x1x1_pp/dft-inputs/
H A Dscf.out165 iteration # 1 ecut= 250.00 Ry beta=0.70
175 iteration # 2 ecut= 250.00 Ry beta=0.70
185 iteration # 3 ecut= 250.00 Ry beta=0.70
195 iteration # 4 ecut= 250.00 Ry beta=0.70
205 iteration # 5 ecut= 250.00 Ry beta=0.70
215 iteration # 6 ecut= 250.00 Ry beta=0.70
225 iteration # 7 ecut= 250.00 Ry beta=0.70
235 iteration # 8 ecut= 250.00 Ry beta=0.70
245 iteration # 9 ecut= 250.00 Ry beta=0.70
255 iteration # 10 ecut= 250.00 Ry beta=0.70
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example05/reference/
H A DCH4.scf.out131 iteration # 1 ecut= 25.00 Ry beta= 0.70
143 iteration # 2 ecut= 25.00 Ry beta= 0.70
155 iteration # 3 ecut= 25.00 Ry beta= 0.70
167 iteration # 4 ecut= 25.00 Ry beta= 0.70
179 iteration # 5 ecut= 25.00 Ry beta= 0.70
191 iteration # 6 ecut= 25.00 Ry beta= 0.70
201 iteration # 7 ecut= 25.00 Ry beta= 0.70
211 iteration # 8 ecut= 25.00 Ry beta= 0.70
221 iteration # 9 ecut= 25.00 Ry beta= 0.70
231 iteration # 10 ecut= 25.00 Ry beta= 0.70
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example02/reference/
H A Dal001.mm.out123 iteration # 1 ecut= 12.00 Ry beta=0.30
135 iteration # 2 ecut= 12.00 Ry beta=0.30
145 iteration # 3 ecut= 12.00 Ry beta=0.30
155 iteration # 4 ecut= 12.00 Ry beta=0.30
165 iteration # 5 ecut= 12.00 Ry beta=0.30
175 iteration # 6 ecut= 12.00 Ry beta=0.30
185 iteration # 7 ecut= 12.00 Ry beta=0.30
195 iteration # 8 ecut= 12.00 Ry beta=0.30
205 iteration # 9 ecut= 12.00 Ry beta=0.30
215 iteration # 10 ecut= 12.00 Ry beta=0.30
[all …]
H A Dal001.rx.out121 iteration # 1 ecut= 12.00 Ry beta=0.30
133 iteration # 2 ecut= 12.00 Ry beta=0.30
143 iteration # 3 ecut= 12.00 Ry beta=0.30
153 iteration # 4 ecut= 12.00 Ry beta=0.30
163 iteration # 5 ecut= 12.00 Ry beta=0.30
173 iteration # 6 ecut= 12.00 Ry beta=0.30
183 iteration # 7 ecut= 12.00 Ry beta=0.30
193 iteration # 8 ecut= 12.00 Ry beta=0.30
203 iteration # 9 ecut= 12.00 Ry beta=0.30
213 iteration # 10 ecut= 12.00 Ry beta=0.30
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/
H A Dsigma_ppm.py20 ecut = 24
22 ecut=ecut,
23 pawecutdg=ecut*2 if paw else None,
49 ecutwfn=ecut,
59 ecutwfn=ecut,
61 ecutsigx=ecut,
H A Dsigma_cd.py24 ecut = 14
26 ecut=ecut,
27 pawecutdg=ecut*4 if paw else None,
57 ecutwfn=ecut,
76 ecutwfn=ecut,
78 ecutsigx=ecut,
/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/noexe_langevin/
H A Dbenchmark.out.git.inp=langevin.in104 iteration # 1 ecut= 25.00 Ry beta=0.30
114 iteration # 2 ecut= 25.00 Ry beta=0.30
124 iteration # 3 ecut= 25.00 Ry beta=0.30
134 iteration # 4 ecut= 25.00 Ry beta=0.30
144 iteration # 5 ecut= 25.00 Ry beta=0.30
154 iteration # 6 ecut= 25.00 Ry beta=0.30
164 iteration # 7 ecut= 25.00 Ry beta=0.30
174 iteration # 8 ecut= 25.00 Ry beta=0.30
184 iteration # 9 ecut= 25.00 Ry beta=0.30
236 iteration # 1 ecut= 25.00 Ry beta=0.30
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/tools/
H A Dfftprof.py56 def __init__(self, ecut, ngfft, wall_time, info): argument
64 self.ecut = np.asarray(ecut)
65 self.necut = len(ecut)
84 return FFT_Test(self.ecut, self.ngfft, self.wall_time, info)
92 xx = self.ecut
213 for ecut, ndiv in zip(t0.ecut, t0.ngfft):
214 if abs(ecut - xecut) < 0.1:
228 ax2.plot(t0.ecut, ideal, "b-", linewidth=3.0)
283 ecut, ngfft = [], []
286 ecut.append(vals[0])
[all …]

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