From 9b7c359effa47c8552a617d684675ed2d8e99f60 Mon Sep 17 00:00:00 2001 From: FreeSoulIG <106717039+FreeSoulIG@users.noreply.github.com> Date: Sun, 10 Dec 2023 14:14:42 +0100 Subject: [PATCH] Actinides (#24) Extension of the D4 dispersion model to Fr, Ra and all actinides. --- src/tad_dftd4/charges.py | 20 +- src/tad_dftd4/data/en.py | 9 +- src/tad_dftd4/data/hardness.py | 17 +- src/tad_dftd4/params.py | 4139 ++++++++++++++++++++++++++++++-- test/molecules.py | 12 + test/test_disp/samples.py | 29 + test/test_disp/test_atm.py | 2 +- test/test_disp/test_full.py | 2 +- test/test_disp/test_twobody.py | 2 +- 9 files changed, 4047 insertions(+), 185 deletions(-) diff --git a/src/tad_dftd4/charges.py b/src/tad_dftd4/charges.py index b274b87..7e412f7 100644 --- a/src/tad_dftd4/charges.py +++ b/src/tad_dftd4/charges.py @@ -143,7 +143,10 @@ def param2019(cls) -> ChargeModel: *[+0.56999999, +0.87936784, +1.02761808, +0.93297476, +1.10172128], *[+0.97350071, +1.16695666, +1.23997927, +1.18464453, +1.14191734], *[+1.12334192, +1.01485321, +1.12950808, +1.30804834, +1.33689961], - *[+1.27465977], + *[+1.27465977, +1.06598299, +0.68184178, +1.25994649, +0.40030316], + *[+0.29458157, +0.75460678, +0.42330605, +0.53613714, +0.58870880], + *[+0.50349105, +0.02647510, +0.45350118, +0.63133032, +0.45995218], + *[+1.01557723, +1.17163176, +0.23501195], ] ) @@ -167,7 +170,10 @@ def param2019(cls) -> ChargeModel: *[+0.11000000, -0.02786741, +0.01057858, -0.03892226, -0.04574364], *[-0.03874080, -0.03782372, -0.07046855, +0.09546597, +0.21953269], *[+0.02522348, +0.15263050, +0.08042611, +0.01878626, +0.08715453], - *[+0.10500484], + *[+0.10500484, +0.10034731, +0.15801991, -0.00995585, +0.13654805], + *[+0.15968516, +0.12442023, +0.13340491, +0.11523968, +0.12165907], + *[+0.08181387, +0.65060023, +0.18634958, +0.16685501, +0.15080023], + *[+0.10094112, +0.10503808, +0.68963544], ] ) @@ -191,7 +197,10 @@ def param2019(cls) -> ChargeModel: *[-0.11000000, -0.03585873, -0.03132400, -0.05902379, -0.02827592], *[-0.07606260, -0.02123839, +0.03814822, +0.02146834, +0.01580538], *[-0.00894298, -0.05864876, -0.01817842, +0.07721851, +0.07936083], - *[+0.05849285], + *[+0.05849285, +0.00013506, -0.00020631, +0.00328823, +0.00419390], + *[+0.00429264, +0.00193300, +0.00478177, +0.00264040, +0.00418168], + *[+0.00399258, -0.00293781, -0.00195990, +0.00148017, -0.00011254], + *[+0.00023249, -0.00006144, -0.02459107], ] ) @@ -215,7 +224,10 @@ def param2019(cls) -> ChargeModel: *[+1.63999999, +1.47055223, +1.81127084, +1.40189963, +1.54015481], *[+1.33721475, +1.57165422, +1.04815857, +1.78342098, +2.79106396], *[+1.78160840, +2.47588882, +2.37670734, +1.76613217, +2.66172302], - *[+2.82773085], + *[+2.82773085, +1.04059593, +0.60550051, +1.93854984, +0.50189075], + *[+0.58180664, +0.73094166, +0.49548126, +0.67685715, +0.59573917], + *[+0.35345732, +0.29902232, +0.49626064, +0.55816329, +0.49019371], + *[+1.05120718, +0.95651052, +0.35885251], ] ) diff --git a/src/tad_dftd4/data/en.py b/src/tad_dftd4/data/en.py index 227e3f5..eb8cff4 100644 --- a/src/tad_dftd4/data/en.py +++ b/src/tad_dftd4/data/en.py @@ -46,11 +46,12 @@ 1.27,1.30,1.50,2.36,1.90, # Lu- 2.20,2.20,2.28,2.54,2.00, # -Hg 1.62,2.33,2.02,2.00,2.20,2.20, # Tl-Rn + 0.79,0.90, # Fr,Ra + 1.10,1.30,1.50,1.38,1.36,1.28,1.13, # Ac-Am + 1.28,1.30,1.30,1.30,1.30,1.30,1.30, # Cm-No + 1.30, # Lr # only dummies below - 1.50,1.50, # Fr,Ra - 1.50,1.50,1.50,1.50,1.50,1.50,1.50, # Ac-Am - 1.50,1.50,1.50,1.50,1.50,1.50,1.50, # Cm-No - 1.50,1.50,1.50,1.50,1.50, # Rf- + 1.50,1.50,1.50,1.50, # Rf- 1.50,1.50,1.50,1.50,1.50, # Rf-Cn 1.50,1.50,1.50,1.50,1.50,1.50 # Nh-Og ]) diff --git a/src/tad_dftd4/data/hardness.py b/src/tad_dftd4/data/hardness.py index b138a5c..9186aed 100644 --- a/src/tad_dftd4/data/hardness.py +++ b/src/tad_dftd4/data/hardness.py @@ -124,14 +124,15 @@ 0.16394294, 0.18551941, 0.22370139, - 0.00000000, - 0.00000000, - 0.00000000, - 0.00000000, - 0.00000000, - 0.00000000, - 0.00000000, - 0.00000000, + 0.25110000, + 0.25030000, + 0.28840000, + 0.31000000, + 0.33160000, + 0.35320000, + 0.36820000, + 0.39630000, + 0.40140000, 0.00000000, 0.00000000, 0.00000000, diff --git a/src/tad_dftd4/params.py b/src/tad_dftd4/params.py index 96b17be..854d423 100644 --- a/src/tad_dftd4/params.py +++ b/src/tad_dftd4/params.py @@ -809,6 +809,159 @@ 0.00000000000000, 0.00000000000000, ], + [ + 0.00000000000000, # Fr + 0.76514673233032, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ra + 0.77520757913589, + 1.54451191425323, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ac + 0.81221771240234, + 1.61096704006195, + 2.40822887420654, + 3.16141414642334, + 3.86818122863770, + 4.60221958160400, + ], + [ + 0.00000000000000, # Th + 0.84210479259491, + 1.67266535758972, + 2.50573635101318, + 3.33462429046631, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Pa + 0.85091900825500, + 1.68243002891541, + 2.56143164634705, + 3.41472434997559, + 4.33161783218384, + 0.00000000000000, + ], + [ + 0.00000000000000, # U + 0.84563773870468, + 2.50075340270996, + 3.38830232620239, + 3.57048654556274, + 5.12557458877563, + 0.00000000000000, + ], + [ + 0.00000000000000, # Np + 0.84929960966110, + 1.68312501907349, + 2.51682710647583, + 3.39772701263428, + 4.23597240447998, + 5.09381914138794, + ], + [ + 0.00000000000000, # Pu + 0.81253784894943, + 1.65689170360565, + 2.49969720840454, + 3.36243820190430, + 4.19367313385010, + 5.02024745941162, + ], + [ + 0.00000000000000, # Am + 0.76201480627060, + 1.54385828971863, + 2.39868640899658, + 3.99497199058533, + 4.80997991561890, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cm + 0.83212512731552, + 1.64380240440369, + 2.46540093421936, + 3.25204372406006, + 4.04486131668091, + 4.84447526931763, + ], + [ + 0.00000000000000, # Bk + 0.82979065179825, + 1.66842269897461, + 2.50224256515503, + 3.36453199386597, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cf + 0.81898736953735, + 1.63452363014221, + 2.50784802436829, + 3.34391856193542, + 4.98358106613159, + 0.00000000000000, + ], + [ + 0.00000000000000, # Es + 0.79849386215210, + 1.60774898529053, + 2.48593425750732, + 3.30908131599426, + 4.11455059051514, + 4.89267015457153, + ], + [ + 0.00000000000000, # Fm + 0.81187158823013, + 1.63818895816803, + 2.51218342781067, + 3.33093667030334, + 4.15018892288208, + 4.97273159027100, + ], + [ + 0.00000000000000, # Md + 0.83019560575485, + 1.67299079895020, + 2.52414393424988, + 3.36544203758240, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # No + 0.83132714033127, + 1.67657399177551, + 2.51869487762451, + 3.36061143875122, + 3.62583565711975, + 3.85555744171143, + ], + [ + 0.00000000000000, # Lr + 0.81793087720871, + 1.64256453514099, + 2.47565555572510, + 3.21661520004272, + 3.99956941604614, + 4.77920246124268, + ], ], dtype=torch.float64, ) @@ -1597,6 +1750,159 @@ 0.00000000000000, 0.00000000000000, ], + [ + 0.00000000000000, # Fr + 0.07920000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ra + 0.23880000000000, + 0.30820000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ac + -0.06810000000000, + -0.12420000000000, + -0.17080000000000, + -0.20670000000000, + -0.22920000000000, + -0.24890000000000, + ], + [ + 0.00000000000000, # Th + 0.34490000000000, + 0.43280000000000, + 0.47390000000000, + 0.49620000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Pa + 0.42640000000000, + 0.54680000000000, + 0.61000000000000, + 0.64360000000000, + 0.66540000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # U + 0.24430000000000, + 0.37210000000000, + 0.40480000000000, + 0.39870000000000, + 0.43570000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Np + 0.33410000000000, + 0.41750000000000, + 0.45490000000000, + 0.48260000000000, + 0.49400000000000, + 0.50440000000000, + ], + [ + 0.00000000000000, # Pu + 0.34760000000000, + 0.46690000000000, + 0.52750000000000, + 0.56890000000000, + 0.58730000000000, + 0.60200000000000, + ], + [ + 0.00000000000000, # Am + 0.29480000000000, + 0.38370000000000, + 0.43070000000000, + 0.47130000000000, + 0.48330000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cm + 0.23790000000000, + 0.28320000000000, + 0.30250000000000, + 0.31270000000000, + 0.31910000000000, + 0.32360000000000, + ], + [ + 0.00000000000000, # Bk + 0.29820000000000, + 0.33910000000000, + 0.35450000000000, + 0.36420000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cf + 0.30920000000000, + 0.38470000000000, + 0.42160000000000, + 0.44080000000000, + 0.45810000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Es + 0.25690000000000, + 0.32810000000000, + 0.36510000000000, + 0.38330000000000, + 0.39420000000000, + 0.40070000000000, + ], + [ + 0.00000000000000, # Fm + 0.30910000000000, + 0.38670000000000, + 0.42570000000000, + 0.44340000000000, + 0.45430000000000, + 0.46150000000000, + ], + [ + 0.00000000000000, # Md + 0.12010000000000, + 0.17910000000000, + 0.21620000000000, + 0.23690000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # No + 0.01100000000000, + 0.01580000000000, + 0.01860000000000, + 0.02020000000000, + 0.02500000000000, + 0.02900000000000, + ], + [ + 0.00000000000000, # Lr + 0.26760000000000, + 0.30610000000000, + 0.32020000000000, + 0.32590000000000, + 0.32850000000000, + 0.32990000000000, + ], ], dtype=torch.float64, ) @@ -2385,6 +2691,159 @@ 0.00000000000000, 0.00000000000000, ], + [ + 0.00000000000000, # Fr + -0.0792000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ra + -0.2388000000000, + -0.1541000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ac + 0.06810000000000, + 0.06210000000000, + 0.05690000000000, + 0.05170000000000, + 0.04580000000000, + 0.04150000000000, + ], + [ + 0.00000000000000, # Th + -0.3449000000000, + -0.2164000000000, + -0.1580000000000, + -0.1240500000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Pa + -0.4264000000000, + -0.2734000000000, + -0.2033000000000, + -0.1609000000000, + -0.1330800000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # U + -0.2443000000000, + -0.1240600000000, + -0.1012000000000, + -0.0797400000000, + -0.0726000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Np + -0.3341000000000, + -0.2087000000000, + -0.1516300000000, + -0.1206500000000, + -0.0988000000000, + -0.0841000000000, + ], + [ + 0.00000000000000, # Pu + -0.3476000000000, + -0.2334500000000, + -0.1758300000000, + -0.1422250000000, + -0.1174600000000, + -0.1003300000000, + ], + [ + 0.00000000000000, # Am + -0.2948000000000, + -0.1919000000000, + -0.1435700000000, + -0.0942600000000, + -0.0805000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cm + -0.2379000000000, + -0.1416000000000, + -0.1008000000000, + -0.0781750000000, + -0.0638200000000, + -0.0539000000000, + ], + [ + 0.00000000000000, # Bk + -0.2982000000000, + -0.1695000000000, + -0.1182000000000, + -0.0911000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cf + -0.3092000000000, + -0.1923500000000, + -0.1405300000000, + -0.1102000000000, + -0.0763500000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Es + -0.2569000000000, + -0.1640500000000, + -0.1217000000000, + -0.0958250000000, + -0.0788400000000, + -0.0668000000000, + ], + [ + 0.00000000000000, # Fm + -0.3091000000000, + -0.1933500000000, + -0.1419000000000, + -0.1108500000000, + -0.0908600000000, + -0.0769000000000, + ], + [ + 0.00000000000000, # Md + -0.1201000000000, + -0.0895500000000, + -0.0720700000000, + -0.0592000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # No + -0.0110000000000, + -0.0079000000000, + -0.0062000000000, + -0.0050000000000, + -0.0050000000000, + -0.0048300000000, + ], + [ + 0.00000000000000, # Lr + -0.2676000000000, + -0.1530500000000, + -0.1067300000000, + -0.0815000000000, + -0.0657000000000, + -0.0550000000000, + ], ], dtype=torch.float64, ) @@ -17789,103 +18248,3112 @@ 0.00000000000000e00, ], ], - ], - dtype=torch.float64, -) -refascale = torch.tensor( - [ - [ - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 0.50000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 0.25000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 1.00000000000000, - 0.25000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 1.00000000000000, - 1.00000000000000, - 0.50000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 0.50000000000000, - 0.50000000000000, - 0.50000000000000, - 0.16666666666667, - 1.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 0.50000000000000, - 1.00000000000000, - 0.50000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 1.00000000000000, - 0.50000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, - 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - ], - [ - 1.00000000000000, + [ # Fr + [ + 4.32714790000000e02, + 2.33557930000000e02, + 1.07018270000000e02, + 4.40853000000000e01, + 2.81033000000000e01, + 2.09345200000000e01, + 1.66243700000000e01, + 1.36315900000000e01, + 1.13991600000000e01, + 9.66771000000000e00, + 8.29195000000000e00, + 7.17998000000000e00, + 5.51460000000000e00, + 4.35085000000000e00, + 3.50978000000000e00, + 2.88466000000000e00, + 2.40886000000000e00, + 1.62326000000000e00, + 1.16311000000000e00, + 6.77280000000000e-01, + 4.41240000000000e-01, + 1.99950000000000e-01, + 1.13310000000000e-01, + ], + [ + 7.17862700000000e01, + 6.55632800000000e01, + 5.41920400000000e01, + 3.73256900000000e01, + 2.78786200000000e01, + 2.19222000000000e01, + 1.77602400000000e01, + 1.46759000000000e01, + 1.23098200000000e01, + 1.04527500000000e01, + 8.97005000000000e00, + 7.76957000000000e00, + 5.97098000000000e00, + 4.71460000000000e00, + 3.80673000000000e00, + 3.13178000000000e00, + 2.61774000000000e00, + 1.76774000000000e00, + 1.26867000000000e00, + 7.40250000000000e-01, + 4.82800000000000e-01, + 2.19040000000000e-01, + 1.24180000000000e-01, + ], + [ + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + ], + [ + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + ], + [ + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + ], + [ + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 0.00000000000000e00, + 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0.00000000000000, + 0.25000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 0.25000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 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+ 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18302,7 +21923,7 @@ 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.25000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18318,8 +21939,8 @@ ], [ 1.00000000000000, - 0.00000000000000, - 0.00000000000000, + 1.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18328,7 +21949,7 @@ [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18337,16 +21958,16 @@ [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, ], [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18373,8 +21994,8 @@ [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, + 1.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18382,17 +22003,17 @@ [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, ], [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, + 1.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18400,7 +22021,7 @@ [ 1.00000000000000, 1.00000000000000, - 0.00000000000000, + 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18417,7 +22038,7 @@ ], [ 1.00000000000000, - 1.00000000000000, + 0.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18425,7 +22046,7 @@ 0.00000000000000, ], [ - 1.00000000000000, + 1.00000000000000, # Fr 1.00000000000000, 0.00000000000000, 0.00000000000000, @@ -18434,148 +22055,148 @@ 0.00000000000000, ], [ + 1.00000000000000, # Ra 1.00000000000000, 1.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Ac + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Th 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 0.00000000000000, 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Pa + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, 0.00000000000000, ], [ + 1.00000000000000, # U + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, 0.00000000000000, ], [ + 1.00000000000000, # Np + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Pu + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Am + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, 0.00000000000000, ], [ + 1.00000000000000, # Cm + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Bk + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, 0.00000000000000, 0.00000000000000, ], [ + 1.00000000000000, # Cf + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, 0.00000000000000, ], [ + 1.00000000000000, # Es + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Fm + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Md + 1.00000000000000, 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, 0.00000000000000, 0.00000000000000, ], [ + 1.00000000000000, # No + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, ], [ + 1.00000000000000, # Lr + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, + 1.00000000000000, 1.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, - 0.00000000000000, ], ], dtype=torch.float64, @@ -19365,6 +22986,159 @@ 0.00000000000000, 0.00000000000000, ], + [ + 0.00000000000000, # Fr + 1.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ra + 1.00000000000000, + 2.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Ac + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Th + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Pa + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # U + 1.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Np + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Pu + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Am + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 5.00000000000000, + 6.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cm + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Bk + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Cf + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 6.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # Es + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Fm + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Md + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 0.00000000000000, + 0.00000000000000, + ], + [ + 0.00000000000000, # No + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], + [ + 0.00000000000000, # Lr + 1.00000000000000, + 2.00000000000000, + 3.00000000000000, + 4.00000000000000, + 5.00000000000000, + 6.00000000000000, + ], ], dtype=torch.float64, ) @@ -19456,7 +23230,23 @@ [1, 1, 1, 1, 0, 0, 0], [1, 1, 1, 0, 0, 0, 0], [1, 1, 0, 0, 0, 0, 0], - [1, 0, 0, 0, 0, 0, 0], + [1, 1, 0, 0, 0, 0, 0], # Fr + [1, 1, 1, 0, 0, 0, 0], # Ra + [1, 1, 1, 1, 1, 1, 1], # Ac + [1, 1, 1, 1, 1, 0, 0], # Th + [1, 1, 1, 1, 1, 1, 0], # Pa + [1, 1, 1, 1, 1, 1, 0], # U + [1, 1, 1, 1, 1, 1, 1], # Np + [1, 1, 1, 1, 1, 1, 1], # Pu + [1, 1, 1, 1, 1, 1, 0], # Am + [1, 1, 1, 1, 1, 1, 1], # Cm + [1, 1, 1, 1, 1, 0, 0], # Bk + [1, 1, 1, 1, 1, 1, 0], # Cf + [1, 1, 1, 1, 1, 1, 1], # Es + [1, 1, 1, 1, 1, 1, 1], # Fm + [1, 1, 1, 1, 1, 0, 0], # Md + [1, 1, 1, 1, 1, 1, 1], # No + [1, 1, 1, 1, 1, 1, 1], # Lr ], dtype=torch.long, ) @@ -19549,6 +23339,23 @@ [3, 1, 1, 0, 0, 0, 0], [3, 1, 0, 0, 0, 0, 0], [3, 0, 0, 0, 0, 0, 0], + [3, 1, 0, 0, 0, 0, 0], # Fr + [3, 1, 1, 0, 0, 0, 0], # Ra + [3, 1, 1, 1, 1, 1, 1], # Ac + [3, 1, 1, 1, 1, 0, 0], # Th + [3, 1, 1, 1, 1, 1, 0], # Pa + [3, 1, 1, 3, 3, 1, 0], # U + [3, 1, 1, 1, 1, 1, 1], # Np + [3, 1, 1, 1, 1, 1, 1], # Pu + [3, 1, 1, 1, 1, 1, 0], # Am + [3, 1, 1, 1, 1, 1, 1], # Cm + [3, 1, 1, 1, 1, 0, 0], # Bk + [3, 1, 1, 1, 1, 1, 0], # Cf + [3, 1, 1, 1, 1, 1, 1], # Es + [3, 1, 1, 1, 1, 1, 1], # Fm + [3, 1, 1, 1, 1, 0, 0], # Md + [3, 1, 1, 1, 1, 1, 1], # No + [3, 1, 1, 1, 1, 1, 1], # Lr ] ) secscale = torch.tensor( diff --git a/test/molecules.py b/test/molecules.py index 9d74cbd..cb09348 100644 --- a/test/molecules.py +++ b/test/molecules.py @@ -1026,4 +1026,16 @@ def merge_nested_dicts(a: dict, b: dict) -> dict: ], ), }, + "AmF3": { + "numbers": to_number("Am F F F".split()), + "positions": torch.tensor( + [ + [-1.13163973200000, -2.17446990100000, +1.10012477100000], + [-4.66377948900000, -3.12947883400000, -0.36987606800000], + [-0.19032564300000, +1.36339950600000, -0.36521789300000], + [+1.46283310800000, -4.75734549200000, -0.36503081000000], + ], + dtype=torch.float64, + ), + }, } diff --git a/test/test_disp/samples.py b/test/test_disp/samples.py index a82234a..4e5d01a 100644 --- a/test/test_disp/samples.py +++ b/test/test_disp/samples.py @@ -775,6 +775,35 @@ class Record(Molecule, Refs): dtype=torch.double, ), }, + "AmF3": { + "disp": torch.tensor( + [ + -9.3997982572687833e-04, + -4.6301060176365819e-04, + -4.6297661214645238e-04, + -4.6301394620652092e-04, + ], + dtype=torch.double, + ), + "disp2": torch.tensor( + [ + -9.3998602415139494e-04, + -4.6310814259385415e-04, + -4.6307415013743168e-04, + -4.6311148760056387e-04, + ], + dtype=torch.double, + ), + "disp3": torch.tensor( + [ + +6.1984245166280914e-09, + +9.7540830195965035e-08, + +9.7537990979328839e-08, + +9.7541394042961008e-08, + ], + dtype=torch.double, + ), + }, } diff --git a/test/test_disp/test_atm.py b/test/test_disp/test_atm.py index afb2ffd..e936940 100644 --- a/test/test_disp/test_atm.py +++ b/test/test_disp/test_atm.py @@ -30,7 +30,7 @@ from .samples import samples -sample_list = ["LiH", "SiH4", "MB16_43_01", "MB16_43_02"] +sample_list = ["LiH", "SiH4", "MB16_43_01", "MB16_43_02", "AmF3"] @pytest.mark.parametrize("dtype", [torch.float, torch.double]) diff --git a/test/test_disp/test_full.py b/test/test_disp/test_full.py index 1a74d40..5ab7eec 100644 --- a/test/test_disp/test_full.py +++ b/test/test_disp/test_full.py @@ -32,7 +32,7 @@ from .samples import samples -sample_list = ["LiH", "SiH4", "MB16_43_01", "MB16_43_02"] +sample_list = ["LiH", "SiH4", "MB16_43_01", "MB16_43_02", "AmF3"] @pytest.mark.parametrize("dtype", [torch.float, torch.double]) diff --git a/test/test_disp/test_twobody.py b/test/test_disp/test_twobody.py index 2705cc4..52f8aa2 100644 --- a/test/test_disp/test_twobody.py +++ b/test/test_disp/test_twobody.py @@ -32,7 +32,7 @@ from .samples import samples -sample_list = ["LiH", "SiH4", "MB16_43_01", "MB16_43_02"] +sample_list = ["LiH", "SiH4", "MB16_43_01", "MB16_43_02", "AmF3"] @pytest.mark.parametrize("dtype", [torch.float, torch.double])