fundamental constants should be updated

xraypy / feff85exafs

Feff8L: Open Source theoretical EXAFS fitting standards

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fundamental constants should be updated #34

Closed newville closed 7 years ago

newville commented 7 years ago

There are many file which have ever-so-slightly inaccurate values for fundamental constants:

bohr is given as 0.529177249 in code, should be 0.52917721067 src/POT/feffphases.h src/OPCONSAT/oca_constants.f90 src/XSPH/getedg.f src/HEADERS/const.h
ryd is given as 13.605698, should be 13.60569301

src/XSPH/getedg.f src/HEADERS/const.h

hbar is given as 1.054572666e-34, should be 1.054571800e-34 src/DEBYE/sigcl.f (and others here) src/OPCONSAT/oca_constants.f90

bruceravel commented 7 years ago

All of those numbers are wrong in Feff6 as well.

newville commented 7 years ago

@bruceravel they might just be out-of-date. They're all sort of at the 7th decimal place. Still, I think we should update them in Feff8L.

For updating them in Feff6L, I'm less sure. Do we value "guaranteed reproducible" over "correct" for Feff6L? No strong opinion on that, but I might lean toward "leave as is".

bruceravel commented 7 years ago

Definitely "leave as is". I was just noticing that the wrong values for bohr et al have been in use for a looooong time.

bruceravel commented 7 years ago

The value for the fine structure constant is wrong also.

newville commented 7 years ago

this has been fixed now