SF propagation (Python) about epsproc HOT 8 OPEN

Thank you so much for your answer!! My task is to calculate beta4 coefficient for sequential ionization of CH3I, using dipole matrix elements. Wish you happy life Shutao Zhang 祝您工作生活顺利. 张舒涛 发件人: Paul Hockett 发送时间: 2023年5月12日 8:34 收件人: phockett/ePSproc 抄送: 张舒涛; Comment 主题: Re: [phockett/ePSproc] SF propagation (Python) (#6) Good question, and apologies this is not documented elsewhere already! Short answer: you probably don't need to use the scale factor (SF). Longer answer for reference: • The SF is output by ePolyScat DumpIdy segments for matrix elements, which look something like: ---------------------------------------------------------------------- DumpIdy - dump out phase corrected and properly normalized dynamical coefs ---------------------------------------------------------------------- Use photoelectron kinetic energy = 0.810000 eV Corresponding photon energy = 14.402000 eV Scale Factor to square root of Mbarn = 0.20663304E+01 0.39041597E+01 Sym Cont =A2 Targ =A2 Total =A1 Sym Cont = 2 Targ = 2 Total = 1 NGroup = 4 Energy = 0.81000000E+00 LMax = 12 nrdimTarg = 1 NDipoleMatrixTypes = -100 m l mu ip it Value -2 2 0 1 1 -0.11977756E+00 -0.14663879E-01 2 2 0 1 1 0.11977756E+00 0.14663879E-01 ... (This is from the NO2 demo at https://github.com/phockett/ePSproc/blob/1c0b8fd409648f07c85f4f20628b5ea7627e0c4e/data/photoionization/no2_demo_ePS.out#L2128) • In ePSproc these Scale Factor to square root of Mbarn values are read, and stored in the Xarray metadata for each set of matrix elements. • In testing, I found that these are already incorporated in the matrix elements, so you don't need to worry about them in general for computing X-sections or AF/LF results (see https://epsproc.readthedocs.io/en/latest/methods/LF_AF_verification_tests_060720_tidy_100920.html which compares results from ePolyScat getCro segments for the LF, with results computed using the ePSproc routines from the matrix elements for the LF case - this is a good sanity test of the numerics), although I did leave in the option to multiply by the SF in the current dev code. • For changing the normalisation of the matrix elements you might want to use the SF, but I haven't explored this. Out of interest, what are you working on? — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you commented.Message ID: ***@***.***>