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update _dispersion_real|imag_cu|mo#21

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COMCIFS:mainfrom
rowlesmr:update-dispersion-coeffs
Jul 20, 2026
Merged

update _dispersion_real|imag_cu|mo#21
4 commits merged into
COMCIFS:mainfrom
rowlesmr:update-dispersion-coeffs

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@rowlesmr

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Now matches values given in Table 4.2.6.8 in ITC 2004

core to be updated with reference if accepted

@rowlesmr

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Difference between new and old. +ve is new is bigger

diff																			
save_dispersion_real_cu																			
[	H	]	0	[	D	]	0	[	He	]	0	[	Li	]	-0.0002	[	Be	]	0.0008
[	B	]	0.001	[	C	]	0.0011	[	N	]	0.0021	[	O	]	0.0022	[	F	]	0.0037
[	Ne	]	0.0049	[	Na	]	0.0063	[	Mg	]	0.0069	[	Al	]	0.009	[	Si	]	0.0101
[	P	]	0.0125	[	S	]	0.0141	[	Cl	]	0.0159	[	Ar	]	0.0183	[	K	]	0.0218
[	Ca	]	0.0231	[	Sc	]	0.0269	[	Ti	]	0.0301	[	V	]	0.0337	[	Cr	]	0.0345
[	Mn	]	0.0381	[	Fe	]	0.0454	[	Co	]	0.0987	[	Ni	]	-0.0469	[	Cu	]	0.0544
[	Zn	]	0.0629	[	Ga	]	0.0694	[	Ge	]	0.0745	[	As	]	0.081	[	Se	]	0.0847
[	Br	]	0.0907	[	Kr	]	0.0993	[	Rb	]	0.1052	[	Sr	]	0.1122	[	Y	]	0.119
[	Zr	]	0.1278	[	Nb	]	0.1359	[	Mo	]	0.1427	[	Tc	]	0.1507	[	Ru	]	0.1602
[	Rh	]	0.1697	[	Pd	]	0.1805	[	Ag	]	0.1906	[	Cd	]	0.1975	[	In	]	0.2082
[	Sn	]	0.2199	[	Sb	]	0.2308	[	Te	]	0.2421	[	I	]	0.2533	[	Xe	]	0.2651
[	Cs	]	0.2763	[	Ba	]	0.2884	[	La	]	0.3066	[	Ce	]	0.3218	[	Pr	]	0.5226
[	Nd	]	0.2503	[	Pm	]	0.2972	[	Sm	]	0.3724	[	Eu	]	-1.2114	[	Gd	]	0.404
[	Tb	]	0.3508	[	Dy	]	0.6184	[	Ho	]	-2.7184	[	Er	]	0.2963	[	Tm	]	0.4487
[	Yb	]	0.4902	[	Lu	]	0.5151	[	Hf	]	0.5356	[	Ta	]	0.5551	[	W	]	0.5746
[	Re	]	0.5817	[	Os	]	0.6009	[	Ir	]	0.62	[	Pt	]	0.6398	[	Au	]	0.6763
[	Hg	]	0.6977	[	Tl	]	0.7203	[	Pb	]	0.7427	[	Bi	]	0.7649	[	Po	]	0.789
[	At	]	0.8132	[	Rn	]	0.8383	[	Fr	]	0.8641	[	Ra	]	0.8892	[	Ac	]	0.9146
[	Th	]	0.9419	[	Pa	]	0.9687	[	U	]	0.9952	[	Np	]	1.0237	[	Pu	]	1.0557
[	Am	]	1.0817	[	Cm	]	1.1149	[	Bk	]	1.1499	[	Cf	]	1.2435				
save_dispersion_imag_cu																			
[	H	]	0	[	D	]	0	[	He	]	0	[	Li	]	0.0003	[	Be	]	0.0004
[	B	]	-0.0001	[	C	]	0.0001	[	N	]	0	[	O	]	0.0002	[	F	]	0.0004
[	Ne	]	0.0003	[	Na	]	-0.0001	[	Mg	]	0.0001	[	Al	]	-0.0005	[	Si	]	0.0002
[	P	]	-0.0005	[	S	]	-0.0003	[	Cl	]	-0.0002	[	Ar	]	-0.0003	[	K	]	-0.0003
[	Ca	]	-0.0005	[	Sc	]	1E-04	[	Ti	]	-1E-04	[	V	]	-0.0003	[	Cr	]	0.0009
[	Mn	]	-0.0028	[	Fe	]	-0.0066	[	Co	]	0.0063	[	Ni	]	1E-04	[	Cu	]	-0.0002
[	Zn	]	-0.0002	[	Ga	]	-0.0007	[	Ge	]	-0.0005	[	As	]	-0.0009	[	Se	]	-0.0018
[	Br	]	-0.0025	[	Kr	]	-0.0005	[	Rb	]	-1E-04	[	Sr	]	0	[	Y	]	-0.0006
[	Zr	]	-0.0001	[	Nb	]	0.0006	[	Mo	]	-0.0011	[	Tc	]	-1E-04	[	Ru	]	0
[	Rh	]	-0.0005	[	Pd	]	-0.0003	[	Ag	]	0	[	Cd	]	0.0003	[	In	]	-1E-04
[	Sn	]	0.0001	[	Sb	]	0.0006	[	Te	]	0.0011	[	I	]	0.0012	[	Xe	]	0.002
[	Cs	]	0.0012	[	Ba	]	0.0017	[	La	]	0.0016	[	Ce	]	0.0116	[	Pr	]	-0.253
[	Nd	]	-0.0251	[	Pm	]	-0.0617	[	Sm	]	-0.1022	[	Eu	]	-0.0903	[	Gd	]	-0.0303
[	Tb	]	-0.0529	[	Dy	]	0.0997	[	Ho	]	0.0006	[	Er	]	0.001	[	Tm	]	0.0011
[	Yb	]	0.0009	[	Lu	]	0.0007	[	Hf	]	0.0006	[	Ta	]	0.0008	[	W	]	0.0004
[	Re	]	0.0013	[	Os	]	0.0006	[	Ir	]	0.0007	[	Pt	]	0.0014	[	Au	]	0.001
[	Hg	]	-0.0011	[	Tl	]	0.001	[	Pb	]	0.001	[	Bi	]	0.001	[	Po	]	0.0004
[	At	]	0.0003	[	Rn	]	0.0011	[	Fr	]	0.0008	[	Ra	]	0.0009	[	Ac	]	0.0004
[	Th	]	-0.0004	[	Pa	]	1E-04	[	U	]	0	[	Np	]	-0.0004	[	Pu	]	-0.1631
[	Am	]	0.0007	[	Cm	]	0.0015	[	Bk	]	0.002	[	Cf	]	-0.1872				
save_dispersion_real_mo																			
[	H	]	0	[	D	]	0	[	He	]	0	[	Li	]	-0.0003	[	Be	]	0.0005
[	B	]	0.0013	[	C	]	0.0013	[	N	]	0.0021	[	O	]	0.0026	[	F	]	0.0031
[	Ne	]	0.0049	[	Na	]	0.0062	[	Mg	]	0.0066	[	Al	]	0.0085	[	Si	]	0.0097
[	P	]	0.0123	[	S	]	0.0146	[	Cl	]	0.0164	[	Ar	]	0.0193	[	K	]	0.0219
[	Ca	]	0.0232	[	Sc	]	0.0259	[	Ti	]	0.0296	[	V	]	0.0335	[	Cr	]	0.0369
[	Mn	]	0.0418	[	Fe	]	0.0453	[	Co	]	0.0504	[	Ni	]	0.0543	[	Cu	]	0.0571
[	Zn	]	0.0619	[	Ga	]	0.0677	[	Ge	]	0.0737	[	As	]	0.0799	[	Se	]	0.0851
[	Br	]	0.0839	[	Kr	]	0.0946	[	Rb	]	0.1047	[	Sr	]	0.1263	[	Y	]	0.1548
[	Zr	]	-0.0023	[	Nb	]	0.1243	[	Mo	]	0.1418	[	Tc	]	0.151	[	Ru	]	0.1606
[	Rh	]	0.1692	[	Pd	]	0.1782	[	Ag	]	0.1879	[	Cd	]	0.1975	[	In	]	0.2084
[	Sn	]	0.2193	[	Sb	]	0.2294	[	Te	]	0.2412	[	I	]	0.2518	[	Xe	]	0.2635
[	Cs	]	0.276	[	Ba	]	0.2886	[	La	]	0.3009	[	Ce	]	0.3154	[	Pr	]	0.312
[	Nd	]	0.3407	[	Pm	]	0.3547	[	Sm	]	0.3692	[	Eu	]	0.3842	[	Gd	]	0.3987
[	Tb	]	0.4187	[	Dy	]	0.4298	[	Ho	]	0.4485	[	Er	]	0.4644	[	Tm	]	0.4811
[	Yb	]	0.499	[	Lu	]	0.516	[	Hf	]	0.535	[	Ta	]	0.5528	[	W	]	0.572
[	Re	]	0.5795	[	Os	]	0.5995	[	Ir	]	0.6218	[	Pt	]	0.6487	[	Au	]	0.6747
[	Hg	]	0.6946	[	Tl	]	0.7202	[	Pb	]	0.7386	[	Bi	]	0.7533	[	Po	]	0.803
[	At	]	-0.4682	[	Rn	]	0.7961	[	Fr	]	0.6896	[	Ra	]	0.8496	[	Ac	]	0.8756
[	Th	]	0.887	[	Pa	]	0.9266	[	U	]	0.9963	[	Np	]	22.6517	[	Pu	]	0.315
[	Am	]	1.0274	[	Cm	]	1.0912	[	Bk	]	1.1402	[	Cf	]	1.0269				
save_dispersion_imag_mo																			
[	H	]	0	[	D	]	0	[	He	]	0	[	Li	]	0.0001	[	Be	]	0.0002
[	B	]	-0.0003	[	C	]	-0.0004	[	N	]	0.0003	[	O	]	0	[	F	]	0.0003
[	Ne	]	0.0004	[	Na	]	-0.0001	[	Mg	]	0.0003	[	Al	]	-0.0006	[	Si	]	-0.0006
[	P	]	-0.0008	[	S	]	-0.0006	[	Cl	]	-0.0005	[	Ar	]	-0.0007	[	K	]	-0.0006
[	Ca	]	0.0004	[	Sc	]	-0.0004	[	Ti	]	-0.0003	[	V	]	-0.0006	[	Cr	]	-0.0004
[	Mn	]	-0.0007	[	Fe	]	-0.0006	[	Co	]	-0.0009	[	Ni	]	-0.0006	[	Cu	]	-0.0009
[	Zn	]	-0.0009	[	Ga	]	-0.0007	[	Ge	]	-0.0009	[	As	]	-0.0012	[	Se	]	0.0029
[	Br	]	0.0035	[	Kr	]	-0.0051	[	Rb	]	-0.0054	[	Sr	]	-0.0142	[	Y	]	0.0247
[	Zr	]	-0.0003	[	Nb	]	0.0005	[	Mo	]	-0.0023	[	Tc	]	0.0003	[	Ru	]	0.0003
[	Rh	]	-0.0003	[	Pd	]	0.0002	[	Ag	]	0.0005	[	Cd	]	0.0004	[	In	]	0
[	Sn	]	0.0006	[	Sb	]	1E-04	[	Te	]	1E-04	[	I	]	-1E-04	[	Xe	]	-0.0002
[	Cs	]	0.0002	[	Ba	]	-0.0001	[	La	]	0.0003	[	Ce	]	0.0011	[	Pr	]	-0.0236
[	Nd	]	-1E-04	[	Pm	]	-0.0001	[	Sm	]	-0.0002	[	Eu	]	-0.0008	[	Gd	]	-0.0005
[	Tb	]	0.0027	[	Dy	]	-0.0002	[	Ho	]	0.0003	[	Er	]	-0.0004	[	Tm	]	0.0003
[	Yb	]	0.0006	[	Lu	]	0.0004	[	Hf	]	0.0002	[	Ta	]	-0.0003	[	W	]	0.0002
[	Re	]	-0.001	[	Os	]	-0.002	[	Ir	]	-0.0013	[	Pt	]	0.0025	[	Au	]	0.0042
[	Hg	]	0.0036	[	Tl	]	0.0098	[	Pb	]	0.0091	[	Bi	]	-0.3024	[	Po	]	0.0076
[	At	]	0.0167	[	Rn	]	0.055	[	Fr	]	0.0307	[	Ra	]	0.0385	[	Ac	]	0.0458
[	Th	]	0.0279	[	Pa	]	-0.0033	[	U	]	0.0106	[	Np	]	0.0013	[	Pu	]	-0.0244
[	Am	]	0.0015	[	Cm	]	0.001	[	Bk	]	0.0006	[	Cf	]	-0.0285				

@vaitkus

vaitkus commented Jul 19, 2026

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Adding the ENUMERATION_SOURCE for these would be useful.

@rowlesmr

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I thought I had? Mustn't have pushed that change.

@jamesrhester jamesrhester closed this pull request by merging all changes into COMCIFS:main in 1e47bf3 Jul 20, 2026
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