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https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
vectorize loop over frequencies in spaghettis
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@ -850,15 +850,15 @@ class SumkDFTTools(SumkDFT):
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if mu is None:
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if mu is None:
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mu = self.chemical_potential
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mu = self.chemical_potential
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spn = self.spin_block_names[self.SO]
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spn = self.spin_block_names[self.SO]
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mesh = [x.real for x in self.Sigma_imp_w[0].mesh]
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mesh = numpy.array([x.real for x in self.Sigma_imp_w[0].mesh])
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n_om = len(mesh)
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if plot_range is None:
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if plot_range is None:
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om_minplot = mesh[0] - 0.001
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om_minplot = mesh[0] - 0.001
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om_maxplot = mesh[n_om - 1] + 0.001
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om_maxplot = mesh[-1] + 0.001
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else:
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else:
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om_minplot = plot_range[0]
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om_minplot = plot_range[0]
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om_maxplot = plot_range[1]
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om_maxplot = plot_range[1]
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n_om = len(mesh[(mesh > om_minplot)&(mesh < om_maxplot)])
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if ishell is None:
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if ishell is None:
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Akw = {sp: numpy.zeros([self.n_k, n_om], numpy.float_)
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Akw = {sp: numpy.zeros([self.n_k, n_om], numpy.float_)
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@ -882,14 +882,11 @@ class SumkDFTTools(SumkDFT):
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if ishell is None:
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if ishell is None:
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# Non-projected A(k,w)
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# Non-projected A(k,w)
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for iom in range(n_om):
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if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
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for bname, gf in G_latt_w:
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for bname, gf in G_latt_w:
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Akw[bname][ik, iom] += gf.data[iom, :,
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Akw[bname][ik] = -gf.data[numpy.where((mesh > om_minplot)&(mesh < om_maxplot))].imag.trace(axis1=1, axis2=2)/numpy.pi
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:].imag.trace() / (-1.0 * numpy.pi)
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# shift Akw for plotting stacked k-resolved eps(k)
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# shift Akw for plotting stacked k-resolved eps(k)
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# curves
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# curves
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Akw[bname][ik, iom] += ik * plot_shift
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Akw[bname][ik] += ik * plot_shift
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else: # ishell not None
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else: # ishell not None
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# Projected A(k,w):
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# Projected A(k,w):
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@ -907,13 +904,9 @@ class SumkDFTTools(SumkDFT):
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G_loc[bname] << self.rotloc(
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G_loc[bname] << self.rotloc(
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ishell, gf, direction='toLocal', shells='all')
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ishell, gf, direction='toLocal', shells='all')
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for iom in range(n_om):
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if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
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for ish in range(self.shells[ishell]['dim']):
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for ish in range(self.shells[ishell]['dim']):
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for sp in spn:
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for sp in spn:
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Akw[sp][ish, ik, iom] = G_loc[sp].data[
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Akw[sp][ish, ik] = -gf.data[numpy.where((mesh > om_minplot)&(mesh < om_maxplot))].imag.trace(axis1=1, axis2=2)/numpy.pi
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iom, ish, ish].imag / (-1.0 * numpy.pi)
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# Collect data from mpi
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# Collect data from mpi
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for sp in spn:
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for sp in spn:
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Akw[sp] = mpi.all_reduce(mpi.world, Akw[sp], lambda x, y: x + y)
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Akw[sp] = mpi.all_reduce(mpi.world, Akw[sp], lambda x, y: x + y)
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