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Check default nuclear masses #31

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fsmoncadaa opened this issue Aug 7, 2023 · 2 comments · Fixed by #104
Closed

Check default nuclear masses #31

fsmoncadaa opened this issue Aug 7, 2023 · 2 comments · Fixed by #104
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enhancement New feature or request help wanted Extra attention is needed

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@fsmoncadaa
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When we were running calculations with ^3He we noticed that the default mass (5494.8926 a.u.) is not exactly the mass of the isotope minus two electrons (5495.88509 a.u.).
The mass for this isotope in the lib/databases/atomicElements.lib is the correct one.
Are we still calculating the mass of the nucleus as the sum of the number of protons and electrons? (This is not an exact estimate)
We should update the default mass for the nucleus to first read the atomicElements.lib file and then if the mass is not found estimate it from the number of protons and neutrons
@jacharrym
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I agree

@jacharrym jacharrym closed this as not planned Won't fix, can't repro, duplicate, stale Aug 7, 2023
@jacharrym
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Sorry I marked as closed

@jacharrym jacharrym reopened this Aug 7, 2023
@jacharrym jacharrym added enhancement New feature or request help wanted Extra attention is needed labels Feb 12, 2024
fsmoncadaa added a commit that referenced this issue Nov 27, 2024
@fsmoncadaa
Adding options to add custom potentials and particles. Also setting t…
9c10e1a 
…he mass from the isotope as the default value for the nuclear mass. Solves issues #31 and #100

Added the option to define "eta" (particles per orbital) directly from the input. As example, one test defining positron in closed shell.
Removed the TIP4P particles and potentials from lib/databases, and now they are passed directly from the input (see these tests as examples).
Added a test for the isotopes mass.
Merged externalPotential and interPotential into a single module GTFpotential
Now the script moves the fchk to/from the scratch. Also, when looking for the coefficients from these files, now it does not stop when it fails to find a fchk for a species, instead does a HCore guess. However, the fchks tests are still missing (related to #103)
@fsmoncadaa fsmoncadaa mentioned this issue Nov 27, 2024
Merged
@fsmoncadaa fsmoncadaa linked a pull request Nov 27, 2024 that will close this issue
Adding options to add custom potentials and particles. Also setting t… #104
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Adding options to add custom potentials and particles. Also setting t… efposadac/openLOWDIN
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@jacharrym @fsmoncadaa