Corrected passing of mmax parameter in multipole_electrostatics#1
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robin-dahl wants to merge 1 commit intomainfrom
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Corrected passing of mmax parameter in multipole_electrostatics#1robin-dahl wants to merge 1 commit intomainfrom
robin-dahl wants to merge 1 commit intomainfrom
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I am currently working on using ddX together with a multipole-expanded solute density. While implementing this, I noticed that in
multipole_electrostaticsthe argumentmmaxis strictly passed asmmax=0to its subsequent subroutines. This prevents setting up a suitable potential beyond monopoles.I corrected the corresponding arguments to use the more general
mmax, which should already be defined when the host code calls the function. I suppose this was the original intention, since other routines in theddx_multipolar_solutesmodule passmmaxas well. The routinesmultipole_electrostatics_1–multipole_electrostatics_3likewise expectmmaxas an argument and do not need to be restricted to 0.This should therefore be a straightforward bug fix and is not expected to introduce further issues.