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https://github.com/triqs/dft_tools
synced 2024-06-26 07:02:19 +02:00
[transport] Remove the storing of results hdf
This commit is contained in:
Manuel Zingl
Priyanka Seth
parent
259fd64824
commit
14e200d0db
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@ -525,7 +525,7 @@ class SumkDFTTools(SumkDFT):
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return volumecc, volumepc
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def transport_distribution(self, dir_list=[(0,0)], broadening=0.01, energywindow=None, Om_mesh=[0.0], beta=40, with_Sigma=False, n_om=None, save_hdf=True, res_subgrp='transp_output'):
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def transport_distribution(self, dir_list=[(0,0)], broadening=0.01, energywindow=None, Om_mesh=[0.0], beta=40, with_Sigma=False, n_om=None):
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"""calculate Tr A(k,w) v(k) A(k, w+q) v(k) and optics.
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energywindow: regime for omega integral
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Om_mesh: contains the frequencies of the optic conductivitity. Om_mesh is repinned to the self-energy mesh
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@ -554,7 +554,7 @@ class SumkDFTTools(SumkDFT):
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assert self.k_dep_projection == 1, "Not implemented!"
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# Define mesh for Greens function and the used energy range
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if (with_Sigma == False):
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if (with_Sigma == True):
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self.omega = numpy.array([round(x.real,12) for x in self.Sigma_imp_w[0].mesh])
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mu = self.chemical_potential
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n_om = len(self.omega)
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@ -640,7 +640,7 @@ class SumkDFTTools(SumkDFT):
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MS[ibl] = self.hopping[ik,ind,0:n_orb,0:n_orb].real - mupat[ibl]
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S -= MS
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if (with_Sigma == False):
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if (with_Sigma == True):
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tmp = S.copy() # init temporary storage
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# form self energy from impurity self energy and double counting term.
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sigma_minus_dc = self.add_dc(iw_or_w="w")
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@ -698,27 +698,28 @@ class SumkDFTTools(SumkDFT):
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# put data to h5
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# If res_sugrp exists data will be overwritten!
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if mpi.is_master_node():
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if save_hdf:
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if not (res_subgrp in ar): ar.create_group(res_subgrp)
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things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list']
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for it in things_to_save: ar[res_subgrp][it] = getattr(self, it)
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del ar
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# if mpi.is_master_node():
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# if save_hdf:
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# if not (res_subgrp in ar): ar.create_group(res_subgrp)
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# things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list']
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# for it in things_to_save: ar[res_subgrp][it] = getattr(self, it)
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# del ar
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def conductivity_and_seebeck(self, beta=40, read_hdf=True, res_subgrp='transp_output'):
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def conductivity_and_seebeck(self, beta=40):
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""" #return 1/T*A0, that is Conductivity in unit 1/V
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calculate, save and return Conductivity
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"""
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if mpi.is_master_node():
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if read_hdf:
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things_to_read1 = ['Pw_optic','Om_meshr','omega','dir_list']
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things_to_read2 = ['latticetype', 'latticeconstants', 'latticeangles']
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read_value1 = self.read_input_from_hdf(subgrp = res_subgrp, things_to_read = things_to_read1)
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read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2)
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if not read_value1 and read_value2: return read_value
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else:
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assert hasattr(self,'Pw_optic'), "Run transport_distribution first or set read_hdf = True"
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# if read_hdf:
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# things_to_read1 = ['Pw_optic','Om_meshr','omega','dir_list']
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# things_to_read2 = ['latticetype', 'latticeconstants', 'latticeangles']
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# read_value1 = self.read_input_from_hdf(subgrp = res_subgrp, things_to_read = things_to_read1)
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# read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2)
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# if not read_value1 and read_value2: return read_value
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# else:
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assert hasattr(self,'Pw_optic'), "Run transport_distribution first or load data from h5!"
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assert hasattr(self,'latticetype'), "Run convert_transp_input first!"
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volcc, volpc = self.cellvolume(self.latticetype, self.latticeconstants, self.latticeangles)
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@ -726,8 +727,8 @@ class SumkDFTTools(SumkDFT):
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omegaT = self.omega * beta
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A0 = numpy.empty((n_direction,n_q), dtype=numpy.float_)
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q_0 = False
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seebeck = numpy.zeros((n_direction, 1), dtype=numpy.float_)
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seebeck[:] = numpy.NAN
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self.seebeck = numpy.zeros((n_direction, 1), dtype=numpy.float_)
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self.seebeck[:] = numpy.NAN
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d_omega = self.omega[1] - self.omega[0]
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for iq in xrange(n_q):
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@ -740,7 +741,7 @@ class SumkDFTTools(SumkDFT):
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for iw in xrange(n_w):
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A0[im, iq] += beta * self.Pw_optic[im, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw])
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A1[im] += beta * self.Pw_optic[im, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw]) * numpy.float(omegaT[iw])
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seebeck[im] = -A1[im] / A0[im, iq]
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self.seebeck[im] = -A1[im] / A0[im, iq]
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print "A0", A0[im, iq] *d_omega/beta
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print "A1", A1[im, iq] *d_omega/beta
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# treat q ~= 0, calculate optical conductivity
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@ -753,27 +754,27 @@ class SumkDFTTools(SumkDFT):
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#cond = beta * self.tdintegral(beta, 0)[index]
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print "V in bohr^3 ", volpc
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# transform to standard unit as in resistivity
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optic_cond = A0 * 10700.0 / volpc
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seebeck *= 86.17
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self.optic_cond = A0 * 10700.0 / volpc
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self.seebeck *= 86.17
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# print
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for im in xrange(n_direction):
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for iq in xrange(n_q):
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print "Conductivity in direction %s for Om_mesh %d %.4f x 10^4 Ohm^-1 cm^-1" % (self.dir_list[im], iq, optic_cond[im, iq])
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print "Resistivity in direction %s for Om_mesh %d %.4f x 10^-4 Ohm cm" % (self.dir_list[im], iq, 1.0 / optic_cond[im, iq])
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print "Conductivity in direction %s for Om_mesh %d %.4f x 10^4 Ohm^-1 cm^-1" % (self.dir_list[im], iq, self.optic_cond[im, iq])
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print "Resistivity in direction %s for Om_mesh %d %.4f x 10^-4 Ohm cm" % (self.dir_list[im], iq, 1.0 / self.optic_cond[im, iq])
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if q_0:
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print "Seebeck in direction %s for q = 0 %.4f x 10^(-6) V/K" % (self.dir_list[im], seebeck[im])
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print "Seebeck in direction %s for q = 0 %.4f x 10^(-6) V/K" % (self.dir_list[im], self.seebeck[im])
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ar = HDFArchive(self.hdf_file, 'a')
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if not (res_subgrp in ar): ar.create_group(res_subgrp)
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things_to_save = ['seebeck', 'optic_cond']
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for it in things_to_save: ar[res_subgrp][it] = locals()[it]
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ar[res_subgrp]['seebeck'] = seebeck
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ar[res_subgrp]['optic_cond'] = optic_cond
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del ar
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# ar = HDFArchive(self.hdf_file, 'a')
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# if not (res_subgrp in ar): ar.create_group(res_subgrp)
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# things_to_save = ['seebeck', 'optic_cond']
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# for it in things_to_save: ar[res_subgrp][it] = locals()[it]
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# ar[res_subgrp]['seebeck'] = seebeck
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# ar[res_subgrp]['optic_cond'] = optic_cond
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# del ar
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return optic_cond, seebeck
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# return optic_cond, seebeck
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def fermi_dis(self, x):
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BIN
test/SrVO3.h5
BIN
test/SrVO3.h5
Binary file not shown.
Binary file not shown.
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@ -29,7 +29,6 @@ beta = 40
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Converter = Wien2kConverter(filename='SrVO3', repacking=True)
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Converter.convert_dft_input()
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Converter.convert_transport_input()
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Converter.convert_parproj_input()
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SK = SumkDFTTools(hdf_file='SrVO3.h5', use_dft_blocks=True)
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@ -38,6 +37,9 @@ Sigma = ar['dmft_transp_output']['Sigma']
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SK.put_Sigma(Sigma_imp = [Sigma])
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del ar
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SK.transport_distribution(dir_list=[(0,0)], broadening=0.0, energywindow=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, with_Sigma=False, save_hdf=False)
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SK.transport_distribution(dir_list=[(0,0)], broadening=0.0, energywindow=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, with_Sigma=True)
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#SK.save(['Pw_optic','Om_meshr','omega','dir_list'])
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#SK.load(['Pw_optic','Om_meshr','omega','dir_list'])
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SK.conductivity_and_seebeck(beta=beta)
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SK.hdf_file = 'srvo3_transp.output.h5'
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SK.conductivity_and_seebeck(beta=beta, read_hdf=False, res_subgrp='results')
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SK.save(['seebeck','optic_cond'])
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