This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES).
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Error when using Hamiltonian Type Coupling in Analyse technique #73
In the Analyse technique the Coupling hamiltonian is not read with the new subroutine made for this leading to
an error message that the dipole file is not long enough. The code starting on the following line is the issues and
https://github.com/lacourjansenlab/NISE_2017/blob/8e502d7a55413e7166235db95b6294a7b2694d1d/src/analyse.c#L148
possibly changes have to made in the sample loop as well to avoid reading in the transition dipoles at later times instead of
using the first snapshot. This issue could play in other techniques as well.
In the Analyse technique the Coupling hamiltonian is not read with the new subroutine made for this leading to an error message that the dipole file is not long enough. The code starting on the following line is the issues and https://github.com/lacourjansenlab/NISE_2017/blob/8e502d7a55413e7166235db95b6294a7b2694d1d/src/analyse.c#L148 possibly changes have to made in the sample loop as well to avoid reading in the transition dipoles at later times instead of using the first snapshot. This issue could play in other techniques as well.