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xTB spin polarization data files and input adjustments

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Juerg Hutter 2026-07-20 10:49:27 +02:00
parent 66fc195e3c
commit cc38c72c45
5 changed files with 186 additions and 83 deletions
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82
data/xTB_sp_param_030 Normal file
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# Spin paramters for gfn1-xTB (units Eh)
#
#High-throughput screening of spin states for transition metal
#complexes with spin-polarized extended tight-binding methods
#Hagen Neugebauer, Benedikt Baedorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
#J Comput Chem. 44:2120-2129 (2023)
#
# Sign change from suppl material needed!
#
# element Wss Wsp Wpp Wsd Wpd Wdd
1 -0.071550 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
2 -0.614675 -0.033587 -0.125800 -0.000000 -0.000000 -0.000000
3 -0.017775 -0.013937 -0.018050 -0.000000 -0.000000 -0.000000
4 -0.022850 -0.018612 -0.017575 -0.000000 -0.000000 -0.000000
5 -0.027325 -0.022037 -0.019600 -0.000000 -0.000000 -0.000000
6 -0.030200 -0.025025 -0.022725 -0.000000 -0.000000 -0.000000
7 -0.033000 -0.027475 -0.025475 -0.000000 -0.000000 -0.000000
8 -0.035100 -0.029500 -0.027825 -0.000000 -0.000000 -0.000000
9 -0.036900 -0.031200 -0.029900 -0.000000 -0.000000 -0.000000
10 -0.055008 -0.012830 -0.022600 -0.011925 -0.016737 -0.080725
11 -0.015100 -0.013337 -0.023025 -0.000000 -0.000000 -0.000000
12 -0.016500 -0.013175 -0.017400 -0.000000 -0.000000 -0.000000
13 -0.018250 -0.013837 -0.014000 -0.008175 -0.011637 -0.012875
14 -0.019525 -0.015000 -0.014350 -0.008437 -0.011637 -0.014075
15 -0.020550 -0.016112 -0.014900 -0.009300 -0.011975 -0.014825
16 -0.021325 -0.017012 -0.015500 -0.009987 -0.012137 -0.014950
17 -0.021825 -0.017712 -0.016075 -0.010987 -0.012612 -0.015075
18 -0.342475 -0.077825 -0.120675 -0.015500 -0.023075 -0.051925
19 -0.010650 -0.010900 -0.016375 -0.000000 -0.000000 -0.000000
20 -0.011800 -0.010387 -0.013350 -0.005562 -0.003512 -0.010200
21 -0.012725 -0.010912 -0.013850 -0.004787 -0.002412 -0.012525
22 -0.013525 -0.011225 -0.014675 -0.004350 -0.001975 -0.013900
23 -0.014075 -0.011512 -0.015275 -0.004037 -0.001725 -0.014900
24 -0.015175 -0.012450 -0.021225 -0.004150 -0.001662 -0.013875
25 -0.015000 -0.011787 -0.016725 -0.003550 -0.001325 -0.016525
26 -0.015400 -0.011925 -0.017850 -0.003300 -0.001162 -0.017125
27 -0.015825 -0.012037 -0.018700 -0.003137 -0.001050 -0.017750
28 -0.016150 -0.012175 -0.019700 -0.002987 -0.000950 -0.018300
29 -0.017150 -0.013175 -0.030375 -0.002775 -0.000650 -0.017475
30 -0.016850 -0.012312 -0.021450 -0.000000 -0.000000 -0.000000
31 -0.017225 -0.012787 -0.013400 -0.008525 -0.013000 -0.015775
32 -0.017550 -0.013375 -0.013575 -0.008112 -0.012825 -0.017525
33 -0.017750 -0.013762 -0.013600 -0.007987 -0.012387 -0.017550
34 -0.017975 -0.014087 -0.013625 -0.008162 -0.011962 -0.017200
35 -0.018100 -0.014375 -0.013725 -0.008275 -0.011762 -0.016675
36 -0.299025 -0.066587 -0.101875 -0.012575 -0.021287 -0.048300
37 -0.009550 -0.009600 -0.016725 -0.000000 -0.000000 -0.000000
38 -0.010650 -0.009237 -0.012525 -0.000000 -0.000000 -0.000000
39 -0.011425 -0.009487 -0.012300 -0.006725 -0.003987 -0.009725
40 -0.011950 -0.009612 -0.013525 -0.006150 -0.003075 -0.010725
41 -0.012575 -0.010262 -0.019075 -0.006062 -0.002887 -0.010475
42 -0.012925 -0.010500 -0.022225 -0.005562 -0.002362 -0.010925
43 -0.013150 -0.010662 -0.024725 -0.005112 -0.002025 -0.011300
44 -0.013375 -0.010750 -0.027500 -0.004750 -0.001662 -0.011625
45 -0.013525 -0.010912 -0.032025 -0.004400 -0.001425 -0.011875
46 -0.018975 -0.023937 -0.180200 -0.002087 -0.001487 -0.011325
47 -0.013925 -0.011100 -0.039800 -0.003887 -0.001012 -0.012400
48 -0.013850 -0.010500 -0.019650 -0.000000 -0.000000 -0.000000
49 -0.014125 -0.010550 -0.011575 -0.005062 -0.009375 -0.010100
50 -0.014300 -0.010912 -0.011675 -0.004600 -0.009125 -0.011875
51 -0.014525 -0.011125 -0.011650 -0.004375 -0.008725 -0.012525
52 -0.014525 -0.011237 -0.011550 -0.004137 -0.008162 -0.012250
53 -0.014575 -0.011337 -0.011450 -0.004450 -0.008312 -0.012825
54 -0.255850 -0.055587 -0.085625 -0.004662 -0.013337 -0.037350
55 -0.008200 -0.008575 -0.015300 -0.000000 -0.000000 -0.000000
56 -0.009275 -0.008200 -0.011250 -0.000000 -0.000000 -0.000000
57 -0.009925 -0.008412 -0.011400 -0.005925 -0.003312 -0.009025
72 -0.012175 -0.009625 -0.012600 -0.007637 -0.004187 -0.010425
73 -0.012325 -0.009575 -0.013375 -0.007137 -0.003475 -0.010925
74 -0.012500 -0.009562 -0.014450 -0.006725 -0.002950 -0.011225
75 -0.012600 -0.009662 -0.014800 -0.006275 -0.002600 -0.011450
76 -0.012600 -0.009200 -0.020600 -0.005950 -0.002075 -0.011550
77 -0.012725 -0.009275 -0.021000 -0.005700 -0.001912 -0.011650
78 -0.013075 -0.010212 -0.033575 -0.005550 -0.001812 -0.011150
79 -0.013150 -0.009962 -0.053000 -0.005287 -0.001462 -0.011175
80 -0.013025 -0.009187 -0.029250 -0.000000 -0.000000 -0.000000
81 -0.013275 -0.009112 -0.010725 -0.000000 -0.000000 -0.000000
82 -0.013475 -0.009350 -0.010975 -0.000000 -0.000000 -0.000000
83 -0.013625 -0.009537 -0.010975 -0.000000 -0.000000 -0.000000
84 -0.013725 -0.009625 -0.010850 -0.000000 -0.000000 -0.000000
85 -0.013775 -0.009737 -0.010725 -0.002612 -0.007362 -0.011925
86 -0.254400 -0.050400 -0.080625 -0.001087 -0.011050 -0.035175

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data/xTB_sp_param_060 Normal file
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# Spin paramters for gfn1-xTB (units Eh)
#
#High-throughput screening of spin states for transition metal
#complexes with spin-polarized extended tight-binding methods
#Hagen Neugebauer, Benedikt Baedorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
#J Comput Chem. 44:2120-2129 (2023)
#
# Sign change from suppl material needed!
#
# element Wss Wsp Wpp Wsd Wpd Wdd
1 -0.0716250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 -0.0865500 -0.0386630 -0.0674250 0.0000000 0.0000000 0.0000000
3 -0.0178000 -0.0139500 -0.0180500 0.0000000 0.0000000 0.0000000
4 -0.0229750 -0.0186250 -0.0175750 0.0000000 0.0000000 0.0000000
5 -0.0272500 -0.0219370 -0.0195750 0.0000000 0.0000000 0.0000000
6 -0.0305000 -0.0250250 -0.0226750 0.0000000 0.0000000 0.0000000
7 -0.0330750 -0.0275000 -0.0254500 0.0000000 0.0000000 0.0000000
8 -0.0350750 -0.0295380 -0.0278500 0.0000000 0.0000000 0.0000000
9 -0.0369000 -0.0311870 -0.0299250 0.0000000 0.0000000 0.0000000
10 -0.0383000 -0.0326250 -0.0317250 -0.0141250 -0.0152500 -0.0413500
11 -0.0150750 -0.0133370 -0.0229250 0.0000000 0.0000000 0.0000000
12 -0.0165000 -0.0130750 -0.0175000 -0.0093750 -0.0179630 -0.0223500
13 -0.0182500 -0.0138380 -0.0139750 -0.0082250 -0.0117000 -0.0129000
14 -0.0195250 -0.0150000 -0.0143750 -0.0084500 -0.0116120 -0.0140000
15 -0.0205750 -0.0161250 -0.0149000 -0.0093000 -0.0119870 -0.0148250
16 -0.0213250 -0.0170130 -0.0155000 -0.0100370 -0.0121750 -0.0149500
17 -0.0217500 -0.0177130 -0.0160500 -0.0109750 -0.0126620 -0.0150750
18 -0.0221500 -0.0183630 -0.0165500 -0.0118870 -0.0131130 -0.0153000
19 -0.0106500 -0.0109000 -0.0164750 0.0000000 0.0000000 0.0000000
20 -0.0118000 -0.0104500 -0.0134500 -0.0055000 -0.0035130 -0.0101750
21 -0.0127250 -0.0108620 -0.0138500 -0.0047880 -0.0024130 -0.0125250
22 -0.0134250 -0.0112380 -0.0146500 -0.0043380 -0.0019750 -0.0138750
23 -0.0140750 -0.0114630 -0.0152750 -0.0040500 -0.0017250 -0.0149250
24 -0.0144750 -0.0116120 -0.0160000 -0.0037250 -0.0014630 -0.0157750
25 -0.0149000 -0.0118000 -0.0167250 -0.0034870 -0.0013120 -0.0165000
26 -0.0154000 -0.0120250 -0.0177500 -0.0032880 -0.0011630 -0.0171250
27 -0.0157000 -0.0120250 -0.0187000 -0.0031500 -0.0010250 -0.0177500
28 -0.0161500 -0.0122000 -0.0197000 -0.0030370 -0.0009130 -0.0183000
29 -0.0166500 -0.0123500 -0.0203000 -0.0028250 -0.0008620 -0.0188250
30 -0.0168500 -0.0123250 -0.0214500 0.0000000 0.0000000 0.0000000
31 -0.0172250 -0.0128120 -0.0134000 -0.0085250 -0.0130000 -0.0157750
32 -0.0174500 -0.0133500 -0.0135500 -0.0081120 -0.0128130 -0.0175250
33 -0.0178750 -0.0137630 -0.0135750 -0.0080500 -0.0123250 -0.0176500
34 -0.0180000 -0.0141250 -0.0136250 -0.0081500 -0.0120130 -0.0172000
35 -0.0181000 -0.0143750 -0.0136750 -0.0082750 -0.0117500 -0.0167750
36 -0.0181250 -0.0145500 -0.0137000 -0.0086880 -0.0118000 -0.0164250
37 -0.0095500 -0.0096000 -0.0167250 0.0000000 0.0000000 0.0000000
38 -0.0105750 -0.0092870 -0.0125500 -0.0074000 -0.0059000 -0.0079500
39 -0.0115000 -0.0098250 -0.0136000 -0.0072880 -0.0046250 -0.0090000
40 -0.0121500 -0.0099880 -0.0162250 -0.0066250 -0.0036250 -0.0098750
41 -0.0125750 -0.0102620 -0.0191750 -0.0060630 -0.0029250 -0.0104750
42 -0.0129000 -0.0105000 -0.0222250 -0.0055750 -0.0024250 -0.0109000
43 -0.0131250 -0.0106250 -0.0247250 -0.0051250 -0.0020120 -0.0113000
44 -0.0133500 -0.0107620 -0.0276000 -0.0047370 -0.0016750 -0.0116000
45 -0.0135500 -0.0108380 -0.0320500 -0.0043750 -0.0014250 -0.0118750
46 -0.0136500 -0.0109440 -0.0287000 -0.0041250 -0.0012880 -0.0121250
47 -0.0139250 -0.0110500 -0.0241750 -0.0038870 -0.0009630 -0.0124000
48 -0.0138500 -0.0105000 -0.0196500 0.0000000 0.0000000 0.0000000
49 -0.0142250 -0.0105500 -0.0115750 -0.0050370 -0.0093750 -0.0100000
50 -0.0143000 -0.0108750 -0.0116750 -0.0046880 -0.0090750 -0.0118750
51 -0.0145250 -0.0111250 -0.0116250 -0.0043750 -0.0087130 -0.0124250
52 -0.0145250 -0.0112500 -0.0115750 -0.0041870 -0.0081750 -0.0121750
53 -0.0146500 -0.0113870 -0.0114750 -0.0044620 -0.0083620 -0.0128250
54 -0.0146500 -0.0114250 -0.0114500 -0.0048750 -0.0085750 -0.0132000
55 -0.0082000 -0.0085880 -0.0153000 0.0000000 0.0000000 0.0000000
56 -0.0092500 -0.0083000 -0.0113750 -0.0063870 -0.0042250 -0.0079250
57 -0.0099000 -0.0084250 -0.0114000 -0.0059370 -0.0033750 -0.0090250
58 -0.0881750 -0.0066380 -0.0019250 -0.0017000 -0.0017000 -0.0234250
59 -0.0890750 -0.0065000 -0.0009500 -0.0015370 -0.0017370 -0.0237000
60 -0.0901000 -0.0063750 -0.0000750 -0.0014630 -0.0016250 -0.0230250
61 -0.0908000 -0.0064880 0.0004500 -0.0013000 -0.0016500 -0.0226250
62 -0.0918250 -0.0065380 0.0014000 -0.0012750 -0.0017250 -0.0222250
63 -0.0922250 -0.0065380 0.0017250 -0.0012000 -0.0018000 -0.0218250
64 -0.0928812 -0.0065798 0.0024101 -0.0011021 -0.0016846 -0.0209135
65 -0.0936096 -0.0066189 0.0030779 -0.0010125 -0.0016808 -0.0201625
66 -0.0943380 -0.0066581 0.0037457 -0.0009229 -0.0016769 -0.0194115
67 -0.0951750 -0.0067500 0.0042250 -0.0008380 -0.0016250 -0.0190000
68 -0.0956500 -0.0067250 0.0040000 -0.0007370 -0.0007630 -0.0176000
69 -0.0963500 -0.0067370 0.0044000 -0.0006750 -0.0007065 -0.0160000
70 -0.0958500 -0.0066500 0.0024000 -0.0007500 -0.0008000 -0.0175500
71 -0.1086250 -0.0079000 0.0063250 -0.0047000 -0.0007120 -0.0269000
72 -0.0121750 -0.0096750 -0.0126250 -0.0076250 -0.0041130 -0.0104250
73 -0.0123000 -0.0095750 -0.0134000 -0.0071380 -0.0034630 -0.0109250
74 -0.0125000 -0.0094620 -0.0144500 -0.0066880 -0.0029130 -0.0112500
75 -0.0126000 -0.0093310 -0.0148000 -0.0063000 -0.0026130 -0.0114500
76 -0.0127000 -0.0092000 -0.0205750 -0.0059380 -0.0021120 -0.0115500
77 -0.0127500 -0.0092750 -0.0209250 -0.0056880 -0.0019120 -0.0116000
78 -0.0127500 -0.0092250 -0.0222500 -0.0054370 -0.0017870 -0.0117000
79 -0.0129000 -0.0089380 -0.0257625 -0.0052500 -0.0015000 -0.0117750
80 -0.0129250 -0.0091870 -0.0292750 0.0000000 0.0000000 0.0000000
81 -0.0133500 -0.0091120 -0.0107250 0.0000000 0.0000000 0.0000000
82 -0.0135750 -0.0094250 -0.0110000 0.0000000 0.0000000 0.0000000
83 -0.0136750 -0.0095380 -0.0109500 0.0000000 0.0000000 0.0000000
84 -0.0137500 -0.0096380 -0.0108500 0.0000000 0.0000000 0.0000000
85 -0.0137750 -0.0096750 -0.0107250 -0.0026000 -0.0073630 -0.0119000
86 -0.0139000 -0.0097380 -0.0106500 -0.0028750 -0.0078120 -0.0130000

80
data/xTB_spin_pol_params
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@ -1,80 +0,0 @@
# Spin paramters for gfn1-xTB (units Eh)
#
#High-throughput screening of spin states for transition metal
#complexes with spin-polarized extended tight-binding methods
#Hagen Neugebauer, Benedikt Baedorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
#J Comput Chem. 44:2120-2129 (2023)
#
# element Wss Wsp Wpp Wsd Wpd Wdd
1 0.071550 0.000000 0.000000 0.000000 0.000000 0.000000
2 0.614675 0.033587 0.125800 0.000000 0.000000 0.000000
3 0.017775 0.013937 0.018050 0.000000 0.000000 0.000000
4 0.022850 0.018612 0.017575 0.000000 0.000000 0.000000
5 0.027325 0.022037 0.019600 0.000000 0.000000 0.000000
6 0.030200 0.025025 0.022725 0.000000 0.000000 0.000000
7 0.033000 0.027475 0.025475 0.000000 0.000000 0.000000
8 0.035100 0.029500 0.027825 0.000000 0.000000 0.000000
9 0.036900 0.031200 0.029900 0.000000 0.000000 0.000000
10 0.055008 0.012830 0.022600 0.011925 0.016737 0.080725
11 0.015100 0.013337 0.023025 0.000000 0.000000 0.000000
12 0.016500 0.013175 0.017400 0.000000 0.000000 0.000000
13 0.018250 0.013837 0.014000 0.008175 0.011637 0.012875
14 0.019525 0.015000 0.014350 0.008437 0.011637 0.014075
15 0.020550 0.016112 0.014900 0.009300 0.011975 0.014825
16 0.021325 0.017012 0.015500 0.009987 0.012137 0.014950
17 0.021825 0.017712 0.016075 0.010987 0.012612 0.015075
18 0.342475 0.077825 0.120675 0.015500 0.023075 0.051925
19 0.010650 0.010900 0.016375 0.000000 0.000000 0.000000
20 0.011800 0.010387 0.013350 0.005562 0.003512 0.010200
21 0.012725 0.010912 0.013850 0.004787 0.002412 0.012525
22 0.013525 0.011225 0.014675 0.004350 0.001975 0.013900
23 0.014075 0.011512 0.015275 0.004037 0.001725 0.014900
24 0.015175 0.012450 0.021225 0.004150 0.001662 0.013875
25 0.015000 0.011787 0.016725 0.003550 0.001325 0.016525
26 0.015400 0.011925 0.017850 0.003300 0.001162 0.017125
27 0.015825 0.012037 0.018700 0.003137 0.001050 0.017750
28 0.016150 0.012175 0.019700 0.002987 0.000950 0.018300
29 0.017150 0.013175 0.030375 0.002775 0.000650 0.017475
30 0.016850 0.012312 0.021450 0.000000 0.000000 0.000000
31 0.017225 0.012787 0.013400 0.008525 0.013000 0.015775
32 0.017550 0.013375 0.013575 0.008112 0.012825 0.017525
33 0.017750 0.013762 0.013600 0.007987 0.012387 0.017550
34 0.017975 0.014087 0.013625 0.008162 0.011962 0.017200
35 0.018100 0.014375 0.013725 0.008275 0.011762 0.016675
36 0.299025 0.066587 0.101875 0.012575 0.021287 0.048300
37 0.009550 0.009600 0.016725 0.000000 0.000000 0.000000
38 0.010650 0.009237 0.012525 0.000000 0.000000 0.000000
39 0.011425 0.009487 0.012300 0.006725 0.003987 0.009725
40 0.011950 0.009612 0.013525 0.006150 0.003075 0.010725
41 0.012575 0.010262 0.019075 0.006062 0.002887 0.010475
42 0.012925 0.010500 0.022225 0.005562 0.002362 0.010925
43 0.013150 0.010662 0.024725 0.005112 0.002025 0.011300
44 0.013375 0.010750 0.027500 0.004750 0.001662 0.011625
45 0.013525 0.010912 0.032025 0.004400 0.001425 0.011875
46 0.018975 0.023937 0.180200 0.002087 0.001487 0.011325
47 0.013925 0.011100 0.039800 0.003887 0.001012 0.012400
48 0.013850 0.010500 0.019650 0.000000 0.000000 0.000000
49 0.014125 0.010550 0.011575 0.005062 0.009375 0.010100
50 0.014300 0.010912 0.011675 0.004600 0.009125 0.011875
51 0.014525 0.011125 0.011650 0.004375 0.008725 0.012525
52 0.014525 0.011237 0.011550 0.004137 0.008162 0.012250
53 0.014575 0.011337 0.011450 0.004450 0.008312 0.012825
54 0.255850 0.055587 0.085625 0.004662 0.013337 0.037350
55 0.008200 0.008575 0.015300 0.000000 0.000000 0.000000
56 0.009275 0.008200 0.011250 0.000000 0.000000 0.000000
57 0.009925 0.008412 0.011400 0.005925 0.003312 0.009025
72 0.012175 0.009625 0.012600 0.007637 0.004187 0.010425
73 0.012325 0.009575 0.013375 0.007137 0.003475 0.010925
74 0.012500 0.009562 0.014450 0.006725 0.002950 0.011225
75 0.012600 0.009662 0.014800 0.006275 0.002600 0.011450
76 0.012600 0.009200 0.020600 0.005950 0.002075 0.011550
77 0.012725 0.009275 0.021000 0.005700 0.001912 0.011650
78 0.013075 0.010212 0.033575 0.005550 0.001812 0.011150
79 0.013150 0.009962 0.053000 0.005287 0.001462 0.011175
80 0.013025 0.009187 0.029250 0.000000 0.000000 0.000000
81 0.013275 0.009112 0.010725 0.000000 0.000000 0.000000
82 0.013475 0.009350 0.010975 0.000000 0.000000 0.000000
83 0.013625 0.009537 0.010975 0.000000 0.000000 0.000000
84 0.013725 0.009625 0.010850 0.000000 0.000000 0.000000
85 0.013775 0.009737 0.010725 0.002612 0.007362 0.011925
86 0.254400 0.050400 0.080625 0.001087 0.011050 0.035175

9
src/cp_control_utils.F
View file

@ -988,8 +988,9 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: cval
CHARACTER(LEN=default_string_length), &
DIMENSION(:), POINTER :: clist
CHARACTER(LEN=2) :: element_symbol
INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
ngauss, ngp, nrep
ngauss, ngp, nrep, znum
INTEGER, DIMENSION(:), POINTER :: tmplist
LOGICAL :: dftb_scc_mixer_explicit, dftb_tblite_mixer_explicit, explicit, &
tblite_reference_cli, tblite_reference_cli_section, tblite_section_active, was_present, &
@ -1866,7 +1867,11 @@ CONTAINS
ALLOCATE (qs_control%xtb_control%spinpol_vals(6, n_rep))
DO j = 1, n_rep
CALL section_vals_val_get(xtb_parameter, "SPIN_POL_PARAM", i_rep_val=j, c_vals=clist)
READ (clist(1), '(I3)') qs_control%xtb_control%spinpol_type(j)
!deb READ (clist(1), '(I3)') qs_control%xtb_control%spinpol_type(j)
READ (clist(1), '(A)') cval
element_symbol = ADJUSTL(TRIM(cval))
CALL get_ptable_info(element_symbol, znum)
qs_control%xtb_control%spinpol_type(j) = znum
READ (clist(2), '(F20.8)') qs_control%xtb_control%spinpol_vals(1, j)
READ (clist(3), '(F20.8)') qs_control%xtb_control%spinpol_vals(2, j)
READ (clist(4), '(F20.8)') qs_control%xtb_control%spinpol_vals(3, j)

2
src/input_cp2k_tb.F
View file

@ -448,7 +448,7 @@ CONTAINS
description="Specify file that contains parameters for "// &
"xTB spin polarisation Hamiltonian", &
usage="SPINPOL_PARAM_FILE_NAME filename", &
n_var=1, type_of_var=char_t, default_c_val="xTB_spin_pol_params")
n_var=1, type_of_var=char_t, default_c_val="xTB_sp_param_060")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)