update nist partition function, more complete levels

exoclime · Dec 4, 2020 · 44ce2b2 · 44ce2b2
1 parent 7278da4
commit 44ce2b2
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Showing 2 changed files with 16 additions and 10 deletions.
diff --git a/docs/helios_k/nist.rst b/docs/helios_k/nist.rst
@@ -25,7 +25,7 @@ This step can be done either manually or by using a script.
 Step 2, Generate the partition functions
 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
-Run ``python3 nist_partition.py - -Z <z> -I <i>``. This script will read
+Run ``python3 nist_partition.py -Z <z> -I <i>``. This script will read
 the previously produces file ``NIST_ELevels<Z><I>.dat``, and writes a ``*.pf`` file.
 
 

diff --git a/nist_partition.py b/nist_partition.py
@@ -56,15 +56,21 @@ def partition(z, I):
 		for i in range(len(g)):
 
 			try:
-				if(Term[i] != '' or z > 1):
-					gf = float(g[i])
-					Ef = float(E[i])
-					#exp(-h c E /(k_B T))
-					z = gf * np.exp(-1.4387770 * Ef/T)
-					if(t == 0):
-						print(i, gf, Ef, Z, z)
-
-					Z += gf * np.exp(-1.4387770 * Ef/T)
+				if((Conf[i].isnumeric() == True or Conf[i] == '1s') or z > 1):
+					#print(Conf[i], Term[i], J[i], '|',g[i],'|',E[i],'|')
+					if(g[i] != '' and E[i] != '' and E[i] != ' '):
+						# remove '[' and ']' from Energy
+						E[i] = E[i].replace('[', '')
+						E[i] = E[i].replace(']', '')
+						#print(Conf[i], Term[i], J[i], g[i], E[i])
+						gf = float(g[i])
+						Ef = float(E[i])
+						#exp(-h c E /(k_B T))
+						z0 = gf * np.exp(-1.4387770 * Ef/T)
+						if(t == 0):
+							print(i, gf, Ef, Z, z0)
+
+						Z += gf * np.exp(-1.4387770 * Ef/T)
 			except:
 				continue