diff --git a/src/tblite/data/spin.f90 b/src/tblite/data/spin.f90 index 81a9e102..b0dc1d5d 100644 --- a/src/tblite/data/spin.f90 +++ b/src/tblite/data/spin.f90 @@ -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, & @@ -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 diff --git a/test/unit/test_spin.f90 b/test/unit/test_spin.f90 index 887d8b73..62673265 100644 --- a/test/unit/test_spin.f90 +++ b/test/unit/test_spin.f90 @@ -78,7 +78,7 @@ subroutine test_e_p10(error) type(wavefunction_type) :: wfn class(container_type), allocatable :: cont real(wp) :: energy - real(wp), parameter :: ref1 = -10.802158467973536_wp, ref0 = -10.789711352994029_wp + real(wp), parameter :: ref1 = -10.801225962675073_wp, ref0 = -10.789711366857366_wp call rse43_p10(mol) energy = 0.0_wp @@ -121,7 +121,7 @@ subroutine test_e_crcp2(error) class(container_type), allocatable :: cont real(wp) :: energy real(wp), allocatable :: gradient(:, :), sigma(:, :) - real(wp), parameter :: ref1 = -28.373975300991656_wp, ref0 = -28.349613833733063_wp + real(wp), parameter :: ref1 = -28.341206524033051_wp, ref0 = -28.349613833732931_wp call crcp2(mol) allocate(gradient(3, mol%nat), sigma(3, 3)) @@ -174,15 +174,15 @@ subroutine test_g_p10(error) class(container_type), allocatable :: cont real(wp) :: energy real(wp), allocatable :: gradient(:, :), sigma(:, :) - real(wp), parameter :: eref = -11.540515632359202_wp, gref(3, 8) = reshape([& - & 4.2839758814104774E-003_wp, 2.8415043845744620E-003_wp, 2.0735366548785272E-017_wp, & - & -5.6230454193085854E-003_wp, 7.3528998110541062E-003_wp, 1.7374339814080209E-017_wp, & - & 8.4826457719626765E-003_wp, -7.8808435812119330E-003_wp, -3.2670907808545618E-017_wp, & - & 1.4568794973941307E-004_wp, -2.4493593451781650E-003_wp, 9.9156919353589606E-018_wp, & - & -2.2504987498990882E-003_wp, 1.0183045601019182E-003_wp, -1.7988696781190693E-018_wp, & - & -1.2283924647833188E-003_wp, -6.4217353074644073E-004_wp, 2.2301318032430474E-003_wp, & - & -1.2283924647833711E-003_wp, -6.4217353074638446E-004_wp, -2.2301318032430760E-003_wp, & - & -2.5819805043382172E-003_wp, 4.0184123215238727E-004_wp, 6.2793464055717471E-018_wp], & + real(wp), parameter :: eref = -11.539672597844298_wp, gref(3, 8) = reshape([& + & 4.6249752761279780E-003_wp, 3.0612696305948269E-003_wp, -5.6747819334249106E-017_wp, & + & -5.8129085837906090E-003_wp, 7.0212297277206437E-003_wp, 7.1150767569361228E-017_wp, & + & 8.4737593035400759E-003_wp, -7.8529544361057250E-003_wp, -1.1264691165534940E-017_wp, & + & 1.6730068671934933E-004_wp, -2.6983454320247020E-003_wp, 2.1951168193644288E-017_wp, & + & -2.4723837081867704E-003_wp, 1.1334200185385455E-003_wp, 1.7120845352279658E-017_wp, & + & -1.2010888914798831E-003_wp, -5.3290987794842807E-004_wp, 2.1500542349721535E-003_wp, & + & -1.2010888914799251E-003_wp, -5.3290987794850787E-004_wp, -2.1500542349721808E-003_wp, & + & -2.5785651914501462E-003_wp, 4.0120024717337009E-004_wp, 1.0110039674639520E-017_wp], & & shape(gref)) @@ -226,28 +226,28 @@ subroutine test_g_crcp2(error) class(container_type), allocatable :: cont real(wp) :: energy real(wp), allocatable :: gradient(:, :), sigma(:, :) - real(wp), parameter :: eref = -28.468935665440110_wp, gref(3, 21) = reshape([& - & -1.4111501138620863E-014_wp, 7.8152816249815737E-015_wp, 9.2358786075009362E-004_wp, & - & 9.3150964390106904E-015_wp, -1.4950226428480252E-003_wp, 1.4800995373278392E-002_wp, & - & 1.2235687416282660E-002_wp, 9.6237573962382580E-005_wp, 8.4893856278399880E-004_wp, & - & -4.8808333658941972E-005_wp, 1.9385955285310765E-003_wp, -7.4741281680472801E-003_wp, & - & 4.8808333668234858E-005_wp, 1.9385955285268364E-003_wp, -7.4741281680671410E-003_wp, & - & -1.2235687416293498E-002_wp, 9.6237573952830962E-005_wp, 8.4893856279680171E-004_wp, & - & -1.0522051242511776E-015_wp, -4.7507380366085435E-003_wp, 1.7083241206784932E-003_wp, & - & 1.8053024455472434E-003_wp, -4.7380488806736155E-003_wp, -1.3098313338247091E-004_wp, & - & 4.5427087875652610E-004_wp, -4.6025889342161666E-003_wp, -1.7293839735182659E-003_wp, & - & -4.5427087875726422E-004_wp, -4.6025889342162195E-003_wp, -1.7293839735160789E-003_wp, & - & -1.8053024455454850E-003_wp, -4.7380488806730639E-003_wp, -1.3098313338377962E-004_wp, & - & 1.2235687416277187E-002_wp, -9.6237573963227891E-005_wp, 8.4893856278902224E-004_wp, & - & 6.8875613581106781E-015_wp, 1.4950226428423906E-003_wp, 1.4800995373269408E-002_wp, & - & -4.8808333659240913E-005_wp, -1.9385955285299141E-003_wp, -7.4741281680470381E-003_wp, & - & 1.8053024455486461E-003_wp, 4.7380488806740371E-003_wp, -1.3098313338274719E-004_wp, & - & -1.2235687416284242E-002_wp, -9.6237573956721201E-005_wp, 8.4893856279851887E-004_wp, & - & -6.4472354345589481E-016_wp, 4.7507380366092816E-003_wp, 1.7083241206810073E-003_wp, & - & 4.8808333666354974E-005_wp, -1.9385955285270873E-003_wp, -7.4741281680611648E-003_wp, & - & 4.5427087875731393E-004_wp, 4.6025889342163426E-003_wp, -1.7293839735191541E-003_wp, & - & -1.8053024455479106E-003_wp, 4.7380488806734438E-003_wp, -1.3098313338341354E-004_wp, & - & -4.5427087875786975E-004_wp, 4.6025889342161432E-003_wp, -1.7293839735178563E-003_wp], & + real(wp), parameter :: eref = -28.436616901389360_wp, gref(3, 21) = reshape([& + & 2.7997013886914279E-015_wp, -4.3832260954515534E-016_wp, 5.4124614084470968E-003_wp, & + & -1.5580186280115722E-015_wp, -3.6934877716637000E-003_wp, 1.7078904720189136E-002_wp, & + & 1.4193184776494644E-002_wp, -2.9571145241722070E-004_wp, -7.6126628794408570E-004_wp, & + & -1.2838177112578729E-003_wp, 3.3463466951857211E-003_wp, -7.9685459655836465E-003_wp, & + & 1.2838177112565168E-003_wp, 3.3463466951861040E-003_wp, -7.9685459655811624E-003_wp, & + & -1.4193184776493045E-002_wp, -2.9571145241611541E-004_wp, -7.6126628794560846E-004_wp, & + & 1.4572362198890261E-016_wp, -4.5203718825806219E-003_wp, 1.6529187663672056E-003_wp, & + & 1.7765817706421033E-003_wp, -4.7435151346884637E-003_wp, -2.1933840669344169E-004_wp, & + & 4.1897814701754319E-004_wp, -4.8466083415670764E-003_wp, -1.7698764351693076E-003_wp, & + & -4.1897814701725771E-004_wp, -4.8466083415671267E-003_wp, -1.7698764351694899E-003_wp, & + & -1.7765817706424534E-003_wp, -4.7435151346885435E-003_wp, -2.1933840669329996E-004_wp, & + & 1.4193184776495792E-002_wp, 2.9571145241773694E-004_wp, -7.6126628794314028E-004_wp, & + & -1.8043868470733449E-015_wp, 3.6934877716644481E-003_wp, 1.7078904720190281E-002_wp, & + & -1.2838177112590803E-003_wp, -3.3463466951858260E-003_wp, -7.9685459655852997E-003_wp, & + & 1.7765817706418313E-003_wp, 4.7435151346885245E-003_wp, -2.1933840669361216E-004_wp, & + & -1.4193184776493348E-002_wp, 2.9571145241588122E-004_wp, -7.6126628794698334E-004_wp, & + & 3.7213848042667519E-016_wp, 4.5203718825805005E-003_wp, 1.6529187663667968E-003_wp, & + & 1.2838177112567434E-003_wp, -3.3463466951864826E-003_wp, -7.9685459655803714E-003_wp, & + & 4.1897814701761041E-004_wp, 4.8466083415671379E-003_wp, -1.7698764351690493E-003_wp, & + & -1.7765817706424641E-003_wp, 4.7435151346884811E-003_wp, -2.1933840669311868E-004_wp, & + & -4.1897814701732786E-004_wp, 4.8466083415670764E-003_wp, -1.7698764351696782E-003_wp], & & shape(gref)) call crcp2(mol)