Comments (5)
I am not able to reproduce the problem described. please post the exact steps you use in the calculation.
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I am sorry for the lack of information. First, I calculated the basic atomic database of N03 and N04 by pfac.atom. I then computed the population data of N04 by pfac.spm. The Python code I ran is as follows. However, the obtained population value of the ground state in N04a_d00t00i2.sp is very small as shown below.
Environment:
Apple M1 Macbook Pro
macOS: Ventura 13.4.1
Python: Python 3.11.4
import numpy
import pfac.atom
import pfac.fac
import pfac.spm
import subprocess
if __name__=="__main__":
atomic_number = 7
atomic_symbol = pfac.fac.ATOMICSYMBOL[atomic_number]
electron_number = 4
densities = 1e-10*numpy.logspace(1, 1, 1)
temperatures = 1e+00*numpy.logspace(1, 1, 1)
populations = len(temperatures)*[(1+atomic_number)*[1.0]]
directory01 = "database/{0:s}/".format(atomic_symbol)
directory02 = "database/{0:s}/".format(atomic_symbol)
subprocess.run("mkdir {0:s}".format(directory01), shell=True)
subprocess.run("mkdir {0:s}".format(directory02), shell=True)
pfac.atom.atomic_data(nele=[electron_number-1, electron_number], asym=atomic_symbol, dir=directory01)
pfac.spm.spectrum(neles=[electron_number], temp=temperatures, den=densities, population=populations, pref=atomic_symbol, dir0=directory01, dir1=directory02, nion=2, ai=1, ce=1, ci=1, rr=1, rrc=1)
FAC 1.1.5
Endian = 0
TSess = 1689041061
Type = 7
Verbose = 1
N Z = 7.0
NBlocks = 2319
NELE = 4
NTRANS = 1
TYPE = 0000000
IBLK = 6
ICOMP = 1*2.2*2
FBLK = 0
FCOMP =
0 0 9.418330E+03 1.3418E-05 1.0000E+00 2.8015E-07
from fac.
i cannot reproduce the results with your script. the ground state population shows below in my run.
NELE = 4
NTRANS = 1
TYPE = 0000000
IBLK = 6
ICOMP = 12.22
FBLK = 0
FCOMP =
0 0 9.418330E+03 9.7816E-01 1.0000E+00 2.8015E-07
can you do two things.
- try update FAC to the current version on github. if you still get the same result,
- try to run the same script on a linux machine. maybe there is something peculiar about the apple M1/M2 chip, which I haven't had a chance to test.
from fac.
Thank you for your reply.
Try updating FAC to the current version on github. if you still get the same result,
Two weeks ago I was using the latest version of the flexible atomic code.
Today I updated the flexible atomic code. As a result, I get the following segmentation fault. How can I work around this?
ATOM = N, Z = 7
EN...
Structure: ground complex
Structure: ionized complexes
['ion.0.0']
['ion.1.0']
['ion.2.0']
Structure: excited complexes
['exc.0.4.0']
['exc.0.5.0']
['exc.0.6.0']
['exc.0.7.0']
(['ion.0.0'], 8)
zsh: segmentation fault /opt/homebrew/bin/python3 spectrum.py
from fac.
The seg.fault. was recently introduced. the new update has the fix.
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