/dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/ |
H A D | check.py | 46 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 …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/ |
H A D | test_factories.py | 55 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/EXX_example/ |
H A D | run_example | 270 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 …]
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/ralda/ |
H A D | test_ralda_energy_Si.py | 39 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])
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/rpa/ |
H A D | test_rpa_energy_Na.py | 11 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])
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H A D | test_rpa_energy_Si.py | 20 ecut = 50 22 E_rpa_noqsym = rpa.calculate(ecut=[ecut]) 25 E_rpa_qsym = rpa.calculate(ecut=[ecut])
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/big/dcdft/ |
H A D | pbe_abinit_fhi.py | 16 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,
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H A D | pbe_abinit_hgh.py | 24 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,
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H A D | pbe_abinit_paw.py | 24 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,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/ESM_example/reference/ |
H A D | Al001_bc3_vp05.out | 149 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 …]
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H A D | Al001_bc3_vm05.out | 149 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_workflow_vc-relax_scf/ |
H A D | benchmark.out.git.inp=vc-relax1.in.args=1 | 115 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_workflow_vc-relax_dos/ |
H A D | benchmark.out.git.inp=vc-relax1.in.args=1 | 115 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/pw_relax/ |
H A D | benchmark.out.git.inp=relax2.in | 107 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 …]
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H A D | benchmark.out.git.inp=relax2-bfgs_ndim3.in | 107 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 …]
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H A D | benchmark.out.git.inp=relax-el.in | 127 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 …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/ |
H A D | itest_gw.py | 39 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,
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/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/monoO_1x1x1_pp/dft-inputs/ |
H A D | scf.out | 165 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/examples/example05/reference/ |
H A D | CH4.scf.out | 131 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/example02/reference/ |
H A D | al001.mm.out | 123 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 …]
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H A D | al001.rx.out | 121 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 …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/ |
H A D | sigma_ppm.py | 20 ecut = 24 22 ecut=ecut, 23 pawecutdg=ecut*2 if paw else None, 49 ecutwfn=ecut, 59 ecutwfn=ecut, 61 ecutsigx=ecut,
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H A D | sigma_cd.py | 24 ecut = 14 26 ecut=ecut, 27 pawecutdg=ecut*4 if paw else None, 57 ecutwfn=ecut, 76 ecutwfn=ecut, 78 ecutsigx=ecut,
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/noexe_langevin/ |
H A D | benchmark.out.git.inp=langevin.in | 104 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 …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/tools/ |
H A D | fftprof.py | 56 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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