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Use scipy.integrate.simpson instead of scipy.integrate.simps (#255)
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@ -764,7 +764,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
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beta : double
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beta : double
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Inverse temperature :math:`\beta`.
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Inverse temperature :math:`\beta`.
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method : string
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method : string
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Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
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Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
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Note that the sampling points of the the self-energy are used!
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Note that the sampling points of the the self-energy are used!
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Returns
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Returns
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@ -774,7 +774,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
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"""
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"""
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from scipy.interpolate import interp1d
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from scipy.interpolate import interp1d
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from scipy.integrate import simps, quad
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from scipy.integrate import simpson, quad
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if not (mpi.is_master_node()):
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if not (mpi.is_master_node()):
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return None
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return None
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@ -796,9 +796,9 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
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A = quad(A_int_interp, min(omega), max(omega),
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A = quad(A_int_interp, min(omega), max(omega),
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epsabs=1.0e-12, epsrel=1.0e-12, limit=500)
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epsabs=1.0e-12, epsrel=1.0e-12, limit=500)
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A = A[0]
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A = A[0]
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elif method == 'simps':
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elif method == 'simpson':
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# simpson rule for w-grid
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# simpson rule for w-grid
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A = simps(A_int, omega)
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A = simpson(A_int, omega)
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elif method == 'trapz':
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elif method == 'trapz':
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# trapezoidal rule for w-grid
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# trapezoidal rule for w-grid
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A = numpy.trapz(A_int, omega)
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A = numpy.trapz(A_int, omega)
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@ -835,7 +835,7 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
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beta : double
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beta : double
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Inverse temperature :math:`\beta`.
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Inverse temperature :math:`\beta`.
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method : string
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method : string
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Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
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Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise)
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Note that the sampling points of the the self-energy are used!
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Note that the sampling points of the the self-energy are used!
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Returns
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Returns
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