Map Compton subshell data to atomic relaxation data

[amandalund]

Description

A known issue in our Compton scattering model is that the subshell data from Biggs et al. doesn't match the ENDF/B atomic relaxation data (which often has more subshells). As a result, we are sometimes ejecting an electron in Compton scattering and filling a different vacancy in atomic relaxation. I think one reasonable solution is to create a mapping of the Compton to relaxation subshells based on the binding energy. While the number of electrons still won't always match, this isn't used in atomic relaxation, so I think it's ok.

For completeness, this is a summary of all the subshells that are mismatched and remapped

Compton subshell index	Mapped AR subshell index	Compton binding energy	Mapped AR binding energy	Unmapped AR binding energy
V
3	4	76.42	76.42	524.54
4	5	50.65	50.65	76.42
5	7	9.61	9.61	50.65
6	9	6.63	6.63	49.79
Na
3	4	5.15	5.15	36.22
Sc
3	4	60.91	60.91	408.86
4	5	39.60	39.60	60.91
5	7	7.08	7.08	39.60
6	9	5.90	5.90	39.06
Nd
14	16	44.80	44.80	8.32
15	17	28.12	28.12	7.85
16	18	24.88	24.88	44.80
17	18	24.88	24.88	28.12
18	19	4.96	4.96	24.88
S
3	4	20.95	20.95	171.40
4	5	10.34	10.34	20.95
K
3	4	40.50	40.50	298.64
4	5	23.75	23.75	40.50
5	7	4.22	4.22	23.75
Al
3	4	10.16	10.16	80.73
4	5	4.88	4.88	10.16
Sm
14	16	47.74	47.74	9.37
15	17	29.79	29.79	8.75
16	18	26.02	26.02	47.74
17	19	5.09	5.09	29.79
18	19	5.09	5.09	26.02
Ir
21	20	6.79	6.79	OOB
Pm
14	16	46.27	46.27	8.88
15	17	28.96	28.96	8.35
16	18	25.46	25.46	46.27
17	19	5.03	5.03	28.96
18	19	5.03	5.03	25.46
Si
3	4	13.63	13.63	107.98
4	5	6.55	6.55	13.63
Cl
3	4	24.84	24.84	207.70
4	5	12.42	12.42	24.84
Zn
3	4	137.43	137.43	1026.00
4	6	90.59	90.59	137.43
5	7	16.85	16.85	93.74
6	9	8.61	8.61	90.59
Mn
3	4	92.58	92.58	652.22
4	5	62.09	62.09	92.58
5	7	11.85	11.85	62.09
6	9	7.25	7.25	60.78
Cu
3	4	121.26	121.26	937.49
4	5	80.50	80.50	121.26
5	8	9.80	9.80	80.50
6	9	7.11	7.11	77.86
Ti
3	4	68.61	68.61	465.24
4	5	45.10	45.10	68.61
5	7	8.39	8.39	45.10
6	9	6.28	6.28	44.42
Ni
3	4	118.64	118.64	867.02
4	5	80.48	80.48	118.64
5	8	14.66	14.66	80.48
6	9	8.09	8.09	78.21
Ar
3	4	28.92	28.92	247.09
4	5	14.62	14.62	28.92
Cr
3	4	79.19	79.19	580.81
4	5	51.25	51.25	79.19
5	7	6.46	6.46	51.25
6	9	5.96	5.96	50.20
Br
3	4	251.49	251.49	1553.60
4	5	191.82	191.82	251.49
5	8	78.45	78.45	191.82
6	9	24.18	24.18	184.78
7	10	11.59	11.59	79.59
Pr
14	16	43.30	43.30	7.65
15	17	27.26	27.26	7.24
16	18	24.26	24.26	43.30
17	19	4.89	4.89	27.26
18	19	4.89	4.89	24.26
Co
3	4	109.69	109.69	792.29
4	5	74.17	74.17	109.69
5	7	13.93	13.93	74.17
6	9	7.81	7.81	72.26
As
3	4	202.02	202.02	1328.30
4	5	148.95	148.95	202.02
5	8	50.55	50.55	148.95
6	9	17.86	17.86	143.78
7	10	8.12	8.12	51.32
Ge
3	4	179.25	179.25	1222.80
4	5	129.38	129.38	179.25
5	8	38.19	38.19	129.38
6	9	14.78	14.78	124.98
7	10	6.50	6.50	38.82
Mg
3	4	6.89	6.89	56.24
Fe
3	4	101.01	101.01	720.69
4	5	68.04	68.04	101.01
5	7	12.91	12.91	68.04
6	9	7.53	7.53	66.45
Se
3	4	226.10	226.10	1438.60
4	5	169.77	169.77	226.10
5	8	63.97	63.97	169.77
6	9	20.99	20.99	163.71
7	10	9.82	9.82	64.91
Ga
3	4	157.75	157.75	1122.00
4	5	111.01	111.01	157.75
5	9	11.69	11.69	111.01
6	10	5.00	5.00	107.28
7	11	4.88	4.88	27.37
P
3	4	17.21	17.21	138.18
4	5	8.38	8.38	17.21
Ca
3	4	53.16	53.16	355.20
4	5	34.01	34.01	53.16
5	7	5.45	5.45	34.01

Fixes #1942

Checklist

• I have performed a self-review of my own code
• I have run clang-format (version 15) on any C++ source files (if applicable)
• I have followed the style guidelines for Python source files (if applicable)
• I have made corresponding changes to the documentation (if applicable)
• I have added tests that prove my fix is effective or that my feature works (if applicable)

[paulromano]

Thanks for the improvement @amandalund!