From d1f118af09a67f6984f7da375dc4d289a588d94d Mon Sep 17 00:00:00 2001 From: Nils Wentzell Date: Mon, 1 Jul 2024 06:50:33 -0400 Subject: [PATCH] Use scipy.integrate.simpson instead of scipy.integrate.simps (#255) --- python/triqs_dft_tools/sumk_dft_transport.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/python/triqs_dft_tools/sumk_dft_transport.py b/python/triqs_dft_tools/sumk_dft_transport.py index ea7f4f56..970eb55a 100644 --- a/python/triqs_dft_tools/sumk_dft_transport.py +++ b/python/triqs_dft_tools/sumk_dft_transport.py @@ -764,7 +764,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction, beta : double Inverse temperature :math:`\beta`. method : string - Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise) + Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise) Note that the sampling points of the the self-energy are used! Returns @@ -774,7 +774,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction, """ from scipy.interpolate import interp1d - from scipy.integrate import simps, quad + from scipy.integrate import simpson, quad if not (mpi.is_master_node()): return None @@ -796,9 +796,9 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction, A = quad(A_int_interp, min(omega), max(omega), epsabs=1.0e-12, epsrel=1.0e-12, limit=500) A = A[0] - elif method == 'simps': + elif method == 'simpson': # simpson rule for w-grid - A = simps(A_int, omega) + A = simpson(A_int, omega) elif method == 'trapz': # trapezoidal rule for w-grid A = numpy.trapz(A_int, omega) @@ -835,7 +835,7 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth beta : double Inverse temperature :math:`\beta`. method : string - Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simps'), trapezoidal rule ('trapz'), rectangular integration (otherwise) + Integration method: cubic spline and scipy.integrate.quad ('quad'), simpson rule ('simpson'), trapezoidal rule ('trapz'), rectangular integration (otherwise) Note that the sampling points of the the self-energy are used! Returns