Issue with data of the output file of ‘’Structure“ #801
Description
When I was calculating certain atomic configurations, I found that there was a problem with the energy calculated by the program.
Below is some content from the energy output file ".en":
18195 -1 9.35197952E+03 0 6830 63 12 28 36 681 3p4 68[30]1 3p+2(4)4 68[30]+1(61)63
18196 -1 9.35197952E+03 0 6830 65 12 28 36 681 3p4 68[30]1 3p+2(4)4 68[30]+1(61)65
18197 -1 9.37442728E+03 0 6000 1 12 28 36 601 3p4 60s1 3p+2(0)0 60s+1(1)1
18198 -1 9.37445479E+03 1 6001 1 12 28 36 601 3p4 60p1 3p+2(0)0 60p-1(1)1
18199 -1 9.37454557E+03 1 6001 3 12 28 36 601 3p4 60p1 3p+2(0)0 60p+1(3)3
The energy of the atomic state with n=60 is higher than that of the state with n=68, which is clearly unreasonable. So I'm wondering whether this is due to the precision of the FAC program or an issue with my operation?
Here is the code：
from pfac import fac
a=229.0317614
fac.SetAtom('Th',90,a)
fac.Config('grd.0','12 28 3s2 3[p-]2 3[p+]3')
fac.Config('grd.0','12 28 3s2 3[p-]2 3[p+]2 3[d-]1')
fac.Config('grd.0','12 28 3s2 3[p-]2 3[p+]2 3[d+]1')
fac.ConfigEnergy(0)
fac.OptimizeRadial(['grd.0'])
fac.ConfigEnergy(1)
n_list1 = [4,10,20,30,40,50,60,69]
for i in range(len(n_list1)-1):
for i1 in range(n_list1[i],n_list1[i+1]):
if i1<31:
fac.Config('ex.1.%d'%i,'12 28 3s2 3[p-]2 3[p+]2 %d1'%i1)
else:
for i2 in range(31):
fac.Config('ex.1.%d'%i,'12 28 3s2 3[p-]2 3[p+]2 %d[%d]1'%(i1,i2))
fac.Config('ex.1.other','12 28 3s2 3[p-]2 3[p+]2 69s1')
fac.Config('ex.1.other','12 28 3s2 3[p-]2 3[p+]2 69[1]1')
fac.Config('ex.2.0','12 2*8 3s2 3[p-]2 3[p+]2 69[2-]1')
config_list1=['grd.0']+['ex.1.%d'%i for i in range(len(n_list1)-1)]+['ex.1.other']
fac.Structure('74+_69_2_b.en',['grd.0'])
for i in range(len(n_list1)-1):
fac.Structure('74+_69_2_b.en',['ex.1.%d'%i])
fac.Structure('74+_69_2_b.en',['ex.1.other'])
fac.Structure('74+_69_2_b.en',['ex.2.0'])
fac.TransitionTable('74+_69_2_b.tr',config_list1,['ex.2.0'],-2)
fac.TransitionTable('74+_69_2_b.tr',config_list1,['ex.2.0'],-1)
fac.MemENTable('74+_69_2_b.en')
fac.PrintTable('74+_69_2_b.en','74+_69_2_a.en',1)
fac.PrintTable('74+_69_2_b.tr','74+_69_2_a.tr',1)