All pastes #1514070 Raw Edit

Python

public python v1 · immutable
#1514070 ·published 2009-07-31 19:29 UTC
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#!/usr/bin/env pythonimport numpy as npnames = ['Hamiltonian:', 'Hamiltonian: atomic:', 'Hamiltonian: atomic: integrate ghat:', 'Hamiltonian: atomic: xc_correction:', 'Hamiltonian: xc 3D grid:', 'LCAO: dsygv/zhegv:', 'LCAO: potential matrix:', 'Orthonormalize:', 'Orthonormalize: calc_matrix:', 'Orthonormalize: inverse_cholesky:', 'Orthonormalize: rotate_psi:', 'Poisson:', 'RMM-DIIS:', 'Residuals:', 'Subspace diag:', 'Subspace diag: calc_matrix:', 'Subspace diag: dsyev/zheev:', 'Subspace diag: rotate_psi:', 'Wavefunction: lcao:']times222 = np.array([572.385, 234.746, 1.095, 233.583, 17.658, 3.969, 2.148, 258.341, 49.027, 0.554, 75.379, 267.493, 759.854, 0.000, 164.945, 87.932, 14.171, 62.819, 90.293])times224 = np.array([332.395, 78.384, 0.823, 77.538, 9.170, 4.329, 0.341, 161.471, 20.461, 0.530, 37.539, 140.835, 563.530, 0.000, 91.788, 44.861, 15.625, 31.281, 44.220])