workflow_ET.py 文件源码

def write_ETR(mtx, dt, i):
    """
    Save the ETR in human readable format
    """
    file_name = "electronTranferRates_fragment_{}.txt".format(i)
    header = 'electron_Density electron_ETR(Nonadiabatic Adibatic) hole_density hole_ETR(Nonadiabatic Adibatic)'
    # Density of Electron/hole
    density_electron = mtx[1:, 0]
    density_hole = mtx[1:, 3]
    # Integrate the nonadiabatic/adiabatic components of the electron/hole ETR
    int_elec_nonadia, int_elec_adia, int_hole_nonadia, int_hole_adia = [
        integrate.cumtrapz(mtx[:, k], dx=dt) for k in [1, 2, 4, 5]]

    # Join the data
    data = np.stack(
        (density_electron, int_elec_nonadia, int_elec_adia, density_hole,
         int_hole_nonadia, int_hole_adia), axis=1)

    # save the data in human readable format
    np.savetxt(file_name, data, fmt='{:^3}'.format('%e'), header=header)