Is it possible from psi4 to access the internal functions in PCMsolver?
More specifically I would like to get the surface functions from the PCM calculation that can be saved to an npy file by pcmsolver_save_surface_functions api
Is it possible, and if yes how?
Hi! Depends a bit what you mean by “from Psi4”. If it’s C-side, yes, absolutely. You’ll need to put a call to
pcmsolver_save_surface_functions (to get all of them) somewhere here If you mean Python-side, sadly not, because the API of PCMSolver is not Python-bound. That’s a long-term plan that’s becoming more and more a pipe dream of mine… Some Python-binding of the PCM functionality will come with this PR which should be merged to
Thank, and yes I was looking for a python interface, so fixed the .cc code
Next problem: Why can I not run with Type = Vacuum in Green ?
1280_1.txt (119.6 KB)
The case where you mimick vacuum by setting the permittivities inside and outside to 1.0 is ill-defined both for CPCM and isotropic IEFPCM In general the derivation of the integral equations upon which the implementation is based relies heavily on the assumption that the permittivity inside is 1.0 (vacuum) and something else than 1.0 outside (not necessarily isotropic, however)
Hello, referring to the previous question by termo, I would be very curious if the python side access to the surface functions has been implemented since the last reply. I believe there are a lot of use cases for this functionality, which would be greatly facilitated if the compilation step could be avoided.