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Improve check of energy_window

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This commit is contained in:
Manuel Zingl 2015-02-18 10:55:03 +01:00
parent 373764f680
commit c19babd33a
1 changed files with 12 additions and 8 deletions
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20
python/sumk_dft_tools.py
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@ -502,6 +502,17 @@ class SumkDFTTools(SumkDFT):
# positive Om_mesh # positive Om_mesh
assert all(Om >= 0.0 for Om in Om_mesh), "transport_distribution: Om_mesh should not contain negative values!" assert all(Om >= 0.0 for Om in Om_mesh), "transport_distribution: Om_mesh should not contain negative values!"
# Check if energy_window is sufficiently large and correct
if (energy_window[0] >= energy_window[1] or energy_window[0] >= 0 or energy_window[1] <= 0):
assert 0, "transport_distribution: energy_window wrong!"
if (abs(self.fermi_dis(energy_window[0]*beta)*self.fermi_dis(-energy_window[0]*beta)) > 1e-5
or abs(self.fermi_dis(energy_window[1]*beta)*self.fermi_dis(-energy_window[1]*beta)) > 1e-5):
mpi.report("\n####################################################################")
mpi.report("transport_distribution: WARNING - energy window might be too narrow!")
mpi.report("####################################################################\n")
n_inequiv_spin_blocks = self.SP + 1 - self.SO # up and down are equivalent if SP = 0 n_inequiv_spin_blocks = self.SP + 1 - self.SO # up and down are equivalent if SP = 0
self.directions = directions self.directions = directions
dir_to_int = {'x':0, 'y':1, 'z':2} dir_to_int = {'x':0, 'y':1, 'z':2}
@ -515,7 +526,7 @@ class SumkDFTTools(SumkDFT):
mesh = None mesh = None
mu = self.chemical_potential mu = self.chemical_potential
n_om = len(self.omega) n_om = len(self.omega)
print "Using omega mesh provided by Sigma!" mpi.report("Using omega mesh provided by Sigma!")
if energy_window is not None: if energy_window is not None:
# Find according window in Sigma mesh # Find according window in Sigma mesh
@ -544,13 +555,6 @@ class SumkDFTTools(SumkDFT):
mesh = [energy_window[0]-max(Om_mesh), energy_window[1]+max(Om_mesh), n_om] mesh = [energy_window[0]-max(Om_mesh), energy_window[1]+max(Om_mesh), n_om]
mu = 0.0 mu = 0.0
# Check if energy_window is sufficiently large
if (abs(self.fermi_dis(self.omega[0]*beta)*self.fermi_dis(-self.omega[0]*beta)) > 1e-5
or abs(self.fermi_dis(self.omega[-1]*beta)*self.fermi_dis(-self.omega[-1]*beta)) > 1e-5):
print "\n####################################################################"
print "transport_distribution: WARNING - energy window might be too narrow!"
print "####################################################################\n"
# Define mesh for optic conductivity # Define mesh for optic conductivity
d_omega = round(numpy.abs(self.omega[0] - self.omega[1]), 12) d_omega = round(numpy.abs(self.omega[0] - self.omega[1]), 12)
iOm_mesh = numpy.array([round((Om / d_omega),0) for Om in Om_mesh]) iOm_mesh = numpy.array([round((Om / d_omega),0) for Om in Om_mesh])