compas / grasp

General Relativistic Atomic Structure Package
https://compas.github.io/grasp/
MIT License
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Radial grid parameters in rci #120

Open tarjear opened 7 months ago

tarjear commented 7 months ago

Hi,

When I was checking something in a .csum file, I noticed that it reported the grid parameters as the default ones. Since I'm doing calculations on bismuth, I use non-default grid options in all routines where I'm prompted about it. I checked the code (src/appl/rci90/getcid.f90), and found that the possibility of updating the grid parameters for this routine has been commented out.

My question is, since the .csum files report the grid parameters, are they used for the rci routine, and if yes, why is it not possible to change them?