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added new spin constants and adjusted the test #96

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Merged
merged 2 commits into from
Feb 6, 2023
Merged

added new spin constants and adjusted the test #96

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b2df14f
added new spin constants and adjusted the test
benbaed Dec 7, 2022
dab1706
Update test_spin.f90
benbaed Feb 6, 2023
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144 changes: 72 additions & 72 deletions src/tblite/data/spin.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -37,63 +37,63 @@ module tblite_data_spin
& [1, 2, 4, 2, 3, 5, 4, 5, 6], shape(lidx))

real(wp), parameter :: spin_constants(6, 86) = reshape([& ! ss, sp, pp, sd, pd, dd
-0.1242700_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0865325_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0267250_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0229275_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0276700_wp,-0.0223200_wp,-0.0200850_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0318975_wp,-0.0258375_wp,-0.0233450_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0355100_wp,-0.0286600_wp,-0.0259800_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0364675_wp,-0.0302525_wp,-0.0280275_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0371600_wp,-0.0313825_wp,-0.0299675_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0383500_wp,-0.0326350_wp,-0.0316650_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0201500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0165650_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0184750_wp,-0.0142500_wp,-0.0148500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0203150_wp,-0.0160375_wp,-0.0159200_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0217325_wp,-0.0175750_wp,-0.0170450_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0218975_wp,-.01759875_wp,-0.0161575_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0219625_wp,-0.0178575_wp,-0.0161975_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0222100_wp,-0.0183425_wp,-0.0165900_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0143375_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0118125_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0127575_wp, 0.0000000_wp, 0.0000000_wp,-0.0048125_wp, 0.0000000_wp,-0.0123850_wp, &
-0.0134250_wp, 0.0000000_wp, 0.0000000_wp,-.00443875_wp, 0.0000000_wp,-0.0135425_wp, &
-0.0139625_wp, 0.0000000_wp, 0.0000000_wp,-0.0041950_wp, 0.0000000_wp,-0.0143600_wp, &
-0.0144225_wp, 0.0000000_wp, 0.0000000_wp,-.00403875_wp, 0.0000000_wp,-0.0149975_wp, &
-0.0148575_wp, 0.0000000_wp, 0.0000000_wp,-.00393375_wp, 0.0000000_wp,-0.0155225_wp, &
-0.0154000_wp, 0.0000000_wp, 0.0000000_wp,-0.0036000_wp, 0.0000000_wp,-0.0167900_wp, &
-0.0158000_wp, 0.0000000_wp, 0.0000000_wp,-.00329125_wp, 0.0000000_wp,-0.0176250_wp, &
-0.0161600_wp, 0.0000000_wp, 0.0000000_wp,-0.0030625_wp, 0.0000000_wp,-0.0182550_wp, &
-0.0165600_wp, 0.0000000_wp, 0.0000000_wp,-0.0028575_wp, 0.0000000_wp,-0.0188000_wp, &
-0.0168400_wp, 0.0000000_wp, 0.0000000_wp,-0.0027650_wp, 0.0000000_wp,-0.0192600_wp, &
-0.0173125_wp,-.01298375_wp,-0.0143450_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0178000_wp,-.01384625_wp,-0.0146325_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0182150_wp,-.01452625_wp,-0.0150000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0183100_wp,-0.0145500_wp,-0.0141600_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0181675_wp,-.01447875_wp,-0.0138100_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0181275_wp,-0.0146025_wp,-0.0137700_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0138300_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0106500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0114075_wp, 0.0000000_wp, 0.0000000_wp,-0.0067850_wp, 0.0000000_wp,-0.0096650_wp, &
-0.0119400_wp, 0.0000000_wp, 0.0000000_wp,-0.0061900_wp, 0.0000000_wp,-0.0105475_wp, &
-0.0123375_wp, 0.0000000_wp, 0.0000000_wp,-.00573125_wp, 0.0000000_wp,-0.0111575_wp, &
-0.0126525_wp, 0.0000000_wp, 0.0000000_wp,-0.0053500_wp, 0.0000000_wp,-0.0116725_wp, &
-0.0129175_wp, 0.0000000_wp, 0.0000000_wp,-0.0050150_wp, 0.0000000_wp,-0.0121725_wp, &
-0.0132225_wp, 0.0000000_wp, 0.0000000_wp,-0.0047550_wp, 0.0000000_wp,-0.0127400_wp, &
-0.0133275_wp, 0.0000000_wp, 0.0000000_wp,-.00437875_wp, 0.0000000_wp,-0.0128675_wp, &
-0.0134675_wp, 0.0000000_wp, 0.0000000_wp,-0.0041000_wp, 0.0000000_wp,-0.0130250_wp, &
-0.0137050_wp, 0.0000000_wp, 0.0000000_wp,-.00386375_wp, 0.0000000_wp,-0.0131975_wp, &
-0.0138850_wp, 0.0000000_wp, 0.0000000_wp,-0.0036875_wp, 0.0000000_wp,-0.0134000_wp, &
-0.0141425_wp,-0.0106275_wp,-0.0125775_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0142975_wp,-.01102625_wp,-0.0124750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0144700_wp,-.01136875_wp,-0.0124725_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0147150_wp,-0.0115250_wp,-0.0118925_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0146625_wp,-0.0114325_wp,-0.0115625_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0146350_wp,-.01144625_wp,-0.0114150_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0121450_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0092875_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0099275_wp, 0.0000000_wp, 0.0000000_wp,-.00592875_wp, 0.0000000_wp,-0.0089625_wp, &
-0.0716750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.6146750_wp,-0.0335870_wp,-0.1258000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0177750_wp,-0.0139370_wp,-0.0180250_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0228750_wp,-0.0186250_wp,-0.0175750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0273250_wp,-0.0220370_wp,-0.0196000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0305000_wp,-0.0250370_wp,-0.0226750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0330750_wp,-0.0274870_wp,-0.0254500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0351000_wp,-0.0295500_wp,-0.0278500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0368000_wp,-0.0312120_wp,-0.0299000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.5500750_wp,-0.1283000_wp,-0.2260000_wp,-0.0119250_wp,-0.0167370_wp,-0.0167370_wp, &
-0.0151000_wp,-0.0133370_wp,-0.0229250_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0165000_wp,-0.0131750_wp,-0.0175000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0181500_wp,-0.0138370_wp,-0.0140000_wp,-0.0081870_wp,-0.0116370_wp,-0.0116370_wp, &
-0.0195250_wp,-0.0150000_wp,-0.0143750_wp,-0.0085000_wp,-0.0116250_wp,-0.0116250_wp, &
-0.0205750_wp,-0.0160620_wp,-0.0149000_wp,-0.0093120_wp,-0.0119250_wp,-0.0119250_wp, &
-0.0213250_wp,-0.0170120_wp,-0.0154750_wp,-0.0099870_wp,-0.0121250_wp,-0.0121250_wp, &
-0.0218500_wp,-0.0177120_wp,-0.0160750_wp,-0.0109870_wp,-0.0126120_wp,-0.0126120_wp, &
-0.3424750_wp,-0.0778250_wp,-0.1206750_wp,-0.0155000_wp,-0.0230750_wp,-0.0230750_wp, &
-0.0106750_wp,-0.0109000_wp,-0.0164750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0118000_wp,-0.0104500_wp,-0.0134500_wp,-0.0055250_wp,-0.0035620_wp,-0.0035620_wp, &
-0.0127250_wp,-0.0108750_wp,-0.0138500_wp,-0.0047870_wp,-0.0024750_wp,-0.0024750_wp, &
-0.0134250_wp,-0.0111750_wp,-0.0145500_wp,-0.0043500_wp,-0.0019620_wp,-0.0019620_wp, &
-0.0139750_wp,-0.0114620_wp,-0.0152750_wp,-0.0039870_wp,-0.0017120_wp,-0.0017120_wp, &
-0.0151750_wp,-0.0124370_wp,-0.0212250_wp,-0.0041750_wp,-0.0016750_wp,-0.0016750_wp, &
-0.0150000_wp,-0.0117870_wp,-0.0168500_wp,-0.0035000_wp,-0.0013250_wp,-0.0013250_wp, &
-0.0154000_wp,-0.0119120_wp,-0.0178500_wp,-0.0032870_wp,-0.0011620_wp,-0.0011620_wp, &
-0.0158250_wp,-0.0120870_wp,-0.0187000_wp,-0.0031370_wp,-0.0010620_wp,-0.0010620_wp, &
-0.0161500_wp,-0.0121870_wp,-0.0197000_wp,-0.0030370_wp,-0.0009000_wp,-0.0009000_wp, &
-0.0171250_wp,-0.0131870_wp,-0.0303750_wp,-0.0028370_wp,-0.0006500_wp,-0.0006500_wp, &
-0.0167750_wp,-0.0123870_wp,-0.0214500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0172250_wp,-0.0128500_wp,-0.0134250_wp,-0.0085250_wp,-0.0129750_wp,-0.0129750_wp, &
-0.0175500_wp,-0.0133500_wp,-0.0135750_wp,-0.0080750_wp,-0.0127750_wp,-0.0127750_wp, &
-0.0178750_wp,-0.0137750_wp,-0.0135500_wp,-0.0080620_wp,-0.0123000_wp,-0.0123000_wp, &
-0.0180000_wp,-0.0141250_wp,-0.0136250_wp,-0.0081370_wp,-0.0120370_wp,-0.0120370_wp, &
-0.0181000_wp,-0.0143750_wp,-0.0137250_wp,-0.0082750_wp,-0.0117750_wp,-0.0117750_wp, &
-0.2990250_wp,-0.0665870_wp,-0.1018750_wp,-0.0125750_wp,-0.0212870_wp,-0.0212870_wp, &
-0.0095500_wp,-0.0095370_wp,-0.0168250_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0105750_wp,-0.0092870_wp,-0.0124250_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0114250_wp,-0.0094500_wp,-0.0123250_wp,-0.0067620_wp,-0.0039250_wp,-0.0039250_wp, &
-0.0118500_wp,-0.0096000_wp,-0.0134250_wp,-0.0061250_wp,-0.0030750_wp,-0.0030750_wp, &
-0.0126000_wp,-0.0102620_wp,-0.0190750_wp,-0.0060500_wp,-0.0028870_wp,-0.0028870_wp, &
-0.0129250_wp,-0.0104870_wp,-0.0223250_wp,-0.0055500_wp,-0.0024250_wp,-0.0024250_wp, &
-0.0131250_wp,-0.0106750_wp,-0.0246250_wp,-0.0051120_wp,-0.0020250_wp,-0.0020250_wp, &
-0.0133500_wp,-0.0107500_wp,-0.0276000_wp,-0.0047500_wp,-0.0017250_wp,-0.0017250_wp, &
-0.0135250_wp,-0.0108750_wp,-0.0320500_wp,-0.0044000_wp,-0.0014120_wp,-0.0014120_wp, &
-0.0189750_wp,-0.0239370_wp,-0.1802000_wp,-0.0020870_wp,-0.0014750_wp,-0.0014750_wp, &
-0.0139000_wp,-0.0110500_wp,-0.0398000_wp,-0.0039000_wp,-0.0010250_wp,-0.0010250_wp, &
-0.0138500_wp,-0.0105000_wp,-0.0196500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0141250_wp,-0.0105500_wp,-0.0115750_wp,-0.0050620_wp,-0.0093750_wp,-0.0093750_wp, &
-0.0143000_wp,-0.0109370_wp,-0.0116750_wp,-0.0046870_wp,-0.0091250_wp,-0.0091250_wp, &
-0.0144250_wp,-0.0110620_wp,-0.0116250_wp,-0.0043750_wp,-0.0087250_wp,-0.0087250_wp, &
-0.0145250_wp,-0.0112370_wp,-0.0115250_wp,-0.0041870_wp,-0.0081620_wp,-0.0081620_wp, &
-0.0145750_wp,-0.0113370_wp,-0.0114500_wp,-0.0044500_wp,-0.0083120_wp,-0.0083120_wp, &
-0.2557500_wp,-0.0555870_wp,-0.0856250_wp,-0.0046620_wp,-0.0133370_wp,-0.0133370_wp, &
-0.0081750_wp,-0.0085370_wp,-0.0151750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0093500_wp,-0.0082000_wp,-0.0113750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0099000_wp,-0.0084250_wp,-0.0113750_wp,-0.0059250_wp,-0.0033120_wp,-0.0033120_wp, &
-0.0100000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0100000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0100000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
Expand All @@ -108,21 +108,21 @@ module tblite_data_spin
-0.0100000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0100000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0100000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0122850_wp, 0.0000000_wp, 0.0000000_wp,-0.0077550_wp, 0.0000000_wp,-0.0102550_wp, &
-0.0125250_wp, 0.0000000_wp, 0.0000000_wp,-0.0073250_wp, 0.0000000_wp,-0.0107500_wp, &
-0.0127175_wp, 0.0000000_wp, 0.0000000_wp,-0.0069475_wp, 0.0000000_wp,-0.0111075_wp, &
-0.0128725_wp, 0.0000000_wp, 0.0000000_wp,-.00659375_wp, 0.0000000_wp,-0.0114225_wp, &
-0.0129900_wp, 0.0000000_wp, 0.0000000_wp,-0.0062725_wp, 0.0000000_wp,-0.0118475_wp, &
-0.0129200_wp, 0.0000000_wp, 0.0000000_wp,-0.0058575_wp, 0.0000000_wp,-0.0118550_wp, &
-0.0128575_wp, 0.0000000_wp, 0.0000000_wp,-.00551125_wp, 0.0000000_wp,-0.0118000_wp, &
-0.0129100_wp, 0.0000000_wp, 0.0000000_wp,-0.0052475_wp, 0.0000000_wp,-0.0117925_wp, &
-0.0129250_wp, 0.0000000_wp, 0.0000000_wp,-.00506125_wp, 0.0000000_wp,-0.0118400_wp, &
-0.0132850_wp,-0.0091625_wp,-0.0124800_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0134725_wp,-0.0094275_wp,-0.0121925_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0135975_wp,-.00963125_wp,-0.0120050_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0138300_wp,-.00984125_wp,-0.0110425_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0138425_wp,-.00976125_wp,-0.0107950_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0138725_wp,-0.0097450_wp,-0.0106200_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp],&
-0.0121750_wp,-0.0096120_wp,-0.0126000_wp,-0.0076500_wp,-0.0041870_wp,-0.0041870_wp, &
-0.0123250_wp,-0.0095870_wp,-0.0134000_wp,-0.0071500_wp,-0.0034750_wp,-0.0034750_wp, &
-0.0125000_wp,-0.0095620_wp,-0.0144500_wp,-0.0066750_wp,-0.0029750_wp,-0.0029750_wp, &
-0.0126000_wp,-0.0096620_wp,-0.0148000_wp,-0.0062620_wp,-0.0026120_wp,-0.0026120_wp, &
-0.0125750_wp,-0.0092500_wp,-0.0205750_wp,-0.0059370_wp,-0.0021120_wp,-0.0021120_wp, &
-0.0127250_wp,-0.0092750_wp,-0.0210250_wp,-0.0056750_wp,-0.0019000_wp,-0.0019000_wp, &
-0.0130750_wp,-0.0102620_wp,-0.0335250_wp,-0.0055620_wp,-0.0017870_wp,-0.0017870_wp, &
-0.0131750_wp,-0.0100250_wp,-0.0530000_wp,-0.0052750_wp,-0.0015250_wp,-0.0015250_wp, &
-0.0129250_wp,-0.0092370_wp,-0.0292750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0132750_wp,-0.0091120_wp,-0.0107250_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0134750_wp,-0.0093500_wp,-0.0109750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0136500_wp,-0.0095370_wp,-0.0109750_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0137250_wp,-0.0096370_wp,-0.0108500_wp, 0.0000000_wp, 0.0000000_wp, 0.0000000_wp, &
-0.0137750_wp,-0.0097370_wp,-0.0107250_wp,-0.0026250_wp,-0.0073620_wp,-0.0073620_wp, &
-0.2544000_wp,-0.0504000_wp,-0.0806250_wp,-0.0010870_wp,-0.0110500_wp,-0.0110500_wp],&
shape(spin_constants))

contains
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