quantum_package/src/Hartree_Fock/tests/hf_energy.ref

data = {
  'AlCl.ezfio' : {
 'HF energy' : -701.486212739723,
'ref_bitmask_energy' : -755.312629855180,
'mono_elec_ref_bitmask_energy' : -1079.87121227009,
'kinetic_ref_bitmask_energy' : 701.377822193310,
'nucl_elec_ref_bitmask_energy' : -1781.24903446340,
'bi_elec_ref_bitmask_energy' : 324.558582414906,
 },
 'Al.ezfio' : {
 'HF energy' : -241.870298943774,
'ref_bitmask_energy' : -241.870298943774,
'mono_elec_ref_bitmask_energy' : -336.614628217434,
'kinetic_ref_bitmask_energy' : 241.815952671391,
'nucl_elec_ref_bitmask_energy' : -578.430580888825,
'bi_elec_ref_bitmask_energy' : 94.7443292736603,
 },
 'Al+.ezfio' : {
 'HF energy' : -241.668466965679,
'ref_bitmask_energy' : -241.668466965679,
'mono_elec_ref_bitmask_energy' : -332.772273038286,
'kinetic_ref_bitmask_energy' : 241.538439712041,
'nucl_elec_ref_bitmask_energy' : -574.310712750327,
'bi_elec_ref_bitmask_energy' : 91.1038060726070,
 },
 'AlH2.ezfio' : {
 'HF energy' : -243.025106255261,
'ref_bitmask_energy' : -251.775287621540,
'mono_elec_ref_bitmask_energy' : -355.196926641313,
'kinetic_ref_bitmask_energy' : 242.953035099559,
'nucl_elec_ref_bitmask_energy' : -598.149961740873,
'bi_elec_ref_bitmask_energy' : 103.421639019773,
 },
 'AlH3.ezfio' : {
 'HF energy' : -243.631962558890,
'ref_bitmask_energy' : -257.196838019814,
'mono_elec_ref_bitmask_energy' : -365.499775539148,
'kinetic_ref_bitmask_energy' : 243.563286934878,
'nucl_elec_ref_bitmask_energy' : -609.063062474026,
'bi_elec_ref_bitmask_energy' : 108.302937519334,
 },
 'AlH.ezfio' : {
 'HF energy' : -242.454100610431,
'ref_bitmask_energy' : -246.565811946872,
'mono_elec_ref_bitmask_energy' : -345.480331211956,
'kinetic_ref_bitmask_energy' : 242.378594684059,
'nucl_elec_ref_bitmask_energy' : -587.858925896016,
'bi_elec_ref_bitmask_energy' : 98.9145192650840,
 },
 'BCl.ezfio' : {
 'HF energy' : -484.137715676497,
'ref_bitmask_energy' : -509.924602201177,
'mono_elec_ref_bitmask_energy' : -718.559138213783,
'kinetic_ref_bitmask_energy' : 484.059083863532,
'nucl_elec_ref_bitmask_energy' : -1202.61822207732,
'bi_elec_ref_bitmask_energy' : 208.634536012604,
 },
 'BeCl.ezfio' : {
 'HF energy' : -474.175524392804,
'ref_bitmask_energy' : -494.013471871717,
'mono_elec_ref_bitmask_energy' : -694.206298089924,
'kinetic_ref_bitmask_energy' : 474.107373536824,
'nucl_elec_ref_bitmask_energy' : -1168.31367162675,
'bi_elec_ref_bitmask_energy' : 200.192826218209,
 },
 'Be.ezfio' : {
 'HF energy' : -14.5723630382958,
'ref_bitmask_energy' : -14.5723630382958,
'mono_elec_ref_bitmask_energy' : -19.0610729973639,
'kinetic_ref_bitmask_energy' : 14.5598902820587,
'nucl_elec_ref_bitmask_energy' : -33.6209632794226,
'bi_elec_ref_bitmask_energy' : 4.48870995906808,
 },
 'Be+.ezfio' : {
 'HF energy' : -14.2756254917377,
'ref_bitmask_energy' : -14.2756254917377,
'mono_elec_ref_bitmask_energy' : -17.5960879449290,
'kinetic_ref_bitmask_energy' : 14.2137803182567,
'nucl_elec_ref_bitmask_energy' : -31.8098682631857,
'bi_elec_ref_bitmask_energy' : 3.32046245319132,
 },
 'BeF.ezfio' : {
 'HF energy' : -114.115127776002,
'ref_bitmask_energy' : -128.025592152782,
'mono_elec_ref_bitmask_energy' : -186.690719589137,
'kinetic_ref_bitmask_energy' : 114.065127566283,
'nucl_elec_ref_bitmask_energy' : -300.755847155420,
'bi_elec_ref_bitmask_energy' : 58.6651274363546,
 },
 'BeH2.ezfio' : {
 'HF energy' : -15.7673966130842,
'ref_bitmask_energy' : -19.1493564751143,
'mono_elec_ref_bitmask_energy' : -27.0671473403813,
'kinetic_ref_bitmask_energy' : 15.7475318691247,
'nucl_elec_ref_bitmask_energy' : -42.8146792095060,
'bi_elec_ref_bitmask_energy' : 7.91779086526707,
 },
 'BeH.ezfio' : {
 'HF energy' : -15.1495257901350,
'ref_bitmask_energy' : -16.7181555485461,
'mono_elec_ref_bitmask_energy' : -22.7607653432252,
'kinetic_ref_bitmask_energy' : 15.1167688574809,
'nucl_elec_ref_bitmask_energy' : -37.8775342007061,
'bi_elec_ref_bitmask_energy' : 6.04260979467911,
 },
 'BeO.ezfio' : {
 'HF energy' : -89.4119486183618,
'ref_bitmask_energy' : -102.164167887885,
'mono_elec_ref_bitmask_energy' : -149.177105810311,
'kinetic_ref_bitmask_energy' : 89.2203754253541,
'nucl_elec_ref_bitmask_energy' : -238.397481235665,
'bi_elec_ref_bitmask_energy' : 47.0129379224257,
 },
 'BeOH.ezfio' : {
 'HF energy' : -90.1029484176649,
'ref_bitmask_energy' : -107.516431688788,
'mono_elec_ref_bitmask_energy' : -158.199370286786,
'kinetic_ref_bitmask_energy' : 89.9655049452054,
'nucl_elec_ref_bitmask_energy' : -248.164875231991,
'bi_elec_ref_bitmask_energy' : 50.6829385979978,
 },
 'BeS.ezfio' : {
 'HF energy' : -412.126899432683,
'ref_bitmask_energy' : -431.477455903944,
'mono_elec_ref_bitmask_energy' : -608.492459507225,
'kinetic_ref_bitmask_energy' : 411.978822492891,
'nucl_elec_ref_bitmask_energy' : -1020.47128200012,
'bi_elec_ref_bitmask_energy' : 177.015003603283,
 },
 'B.ezfio' : {
 'HF energy' : -24.5266342611431,
'ref_bitmask_energy' : -24.5266342611431,
'mono_elec_ref_bitmask_energy' : -32.3652308920647,
'kinetic_ref_bitmask_energy' : 24.5020373206878,
'nucl_elec_ref_bitmask_energy' : -56.8672682127525,
'bi_elec_ref_bitmask_energy' : 7.83859663092163,
 },
 'B+.ezfio' : {
 'HF energy' : -24.2345774342863,
'ref_bitmask_energy' : -24.2345774342863,
'mono_elec_ref_bitmask_energy' : -30.3213622851650,
'kinetic_ref_bitmask_energy' : 24.1017643440956,
'nucl_elec_ref_bitmask_energy' : -54.4231266292606,
'bi_elec_ref_bitmask_energy' : 6.08678485087870,
 },
 'BH2.ezfio' : {
 'HF energy' : -25.7518181267377,
'ref_bitmask_energy' : -30.4362597288805,
'mono_elec_ref_bitmask_energy' : -42.8676648188204,
'kinetic_ref_bitmask_energy' : 25.6875860275507,
'nucl_elec_ref_bitmask_energy' : -68.5552508463711,
'bi_elec_ref_bitmask_energy' : 12.4314050899399,
 },
 'BH3.ezfio' : {
 'HF energy' : -26.3908451871771,
'ref_bitmask_energy' : -33.8081070023476,
'mono_elec_ref_bitmask_energy' : -48.9798113754927,
'kinetic_ref_bitmask_energy' : 26.3095049020120,
'nucl_elec_ref_bitmask_energy' : -75.2893162775048,
'bi_elec_ref_bitmask_energy' : 15.1717043731451,
 },
 'BH.ezfio' : {
 'HF energy' : -25.1254476784065,
'ref_bitmask_energy' : -27.2503161694120,
'mono_elec_ref_bitmask_energy' : -37.1441341219313,
'kinetic_ref_bitmask_energy' : 25.0780149908048,
'nucl_elec_ref_bitmask_energy' : -62.2221491127361,
'bi_elec_ref_bitmask_energy' : 9.89381795251927,
 },
 'BO.ezfio' : {
 'HF energy' : -99.5234945372382,
'ref_bitmask_energy' : -117.031426679505,
'mono_elec_ref_bitmask_energy' : -170.986960927635,
'kinetic_ref_bitmask_energy' : 99.2898330542521,
'nucl_elec_ref_bitmask_energy' : -270.276793981887,
'bi_elec_ref_bitmask_energy' : 53.9555342481303,
 },
 'BS.ezfio' : {
 'HF energy' : -422.167742726285,
'ref_bitmask_energy' : -448.272558610851,
'mono_elec_ref_bitmask_energy' : -634.274205643783,
'kinetic_ref_bitmask_energy' : 422.006842117052,
'nucl_elec_ref_bitmask_energy' : -1056.28104776084,
'bi_elec_ref_bitmask_energy' : 186.001647032934,
 },
 'C2.ezfio' : {
 'HF energy' : -75.3871426048735,
'ref_bitmask_energy' : -90.5546433723894,
'mono_elec_ref_bitmask_energy' : -130.677746758927,
'kinetic_ref_bitmask_energy' : 75.2466006996503,
'nucl_elec_ref_bitmask_energy' : -205.924347458578,
'bi_elec_ref_bitmask_energy' : 40.1231033865378,
 },
 'C2H2.ezfio' : {
 'HF energy' : -76.8258481236832,
'ref_bitmask_energy' : -101.542873206472,
'mono_elec_ref_bitmask_energy' : -151.547941335540,
'kinetic_ref_bitmask_energy' : 76.6032440935330,
'nucl_elec_ref_bitmask_energy' : -228.151185429073,
'bi_elec_ref_bitmask_energy' : 50.0050681290678,
 },
 'C2H2+.ezfio' : {
 'HF energy' : -76.4657439510741,
'ref_bitmask_energy' : -100.418857323155,
'mono_elec_ref_bitmask_energy' : -145.062294129419,
'kinetic_ref_bitmask_energy' : 76.2099158649281,
'nucl_elec_ref_bitmask_energy' : -221.272209994347,
'bi_elec_ref_bitmask_energy' : 44.6434368062635,
 },
 'C2H3.ezfio' : {
 'HF energy' : -77.3899729669865,
'ref_bitmask_energy' : -105.755532966185,
'mono_elec_ref_bitmask_energy' : -159.358727087044,
'kinetic_ref_bitmask_energy' : 77.1964491858657,
'nucl_elec_ref_bitmask_energy' : -236.555176272909,
'bi_elec_ref_bitmask_energy' : 53.6031941208585,
 },
 'C2H3+.ezfio' : {
 'HF energy' : -77.0934188191746,
'ref_bitmask_energy' : -105.906331203356,
'mono_elec_ref_bitmask_energy' : -155.349817597585,
'kinetic_ref_bitmask_energy' : 76.8774009098816,
'nucl_elec_ref_bitmask_energy' : -232.227218507466,
'bi_elec_ref_bitmask_energy' : 49.4434863942287,
 },
 'C2H4.ezfio' : {
 'HF energy' : -78.0401066225105,
'ref_bitmask_energy' : -111.371437439337,
'mono_elec_ref_bitmask_energy' : -169.961803594666,
'kinetic_ref_bitmask_energy' : 77.8130923213403,
'nucl_elec_ref_bitmask_energy' : -247.774895916006,
'bi_elec_ref_bitmask_energy' : 58.5903661553289,
 },
 'C2H4+.ezfio' : {
 'HF energy' : -77.7134210216887,
'ref_bitmask_energy' : -110.095940787820,
'mono_elec_ref_bitmask_energy' : -162.968909372406,
'kinetic_ref_bitmask_energy' : 77.4776130032882,
'nucl_elec_ref_bitmask_energy' : -240.446522375694,
'bi_elec_ref_bitmask_energy' : 52.8729685845856,
 },
 'C2H5.ezfio' : {
 'HF energy' : -78.5997190368340,
'ref_bitmask_energy' : -115.463578543326,
'mono_elec_ref_bitmask_energy' : -177.651549119161,
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'nucl_elec_ref_bitmask_energy' : -256.053557807815,
'bi_elec_ref_bitmask_energy' : 62.1879705758352,
 },
 'C2H6.ezfio' : {
 'HF energy' : -79.2350361367865,
'ref_bitmask_energy' : -121.342287422870,
'mono_elec_ref_bitmask_energy' : -188.762075394181,
'kinetic_ref_bitmask_energy' : 78.9968997079464,
'nucl_elec_ref_bitmask_energy' : -267.758975102127,
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 },
 'C2H.ezfio' : {
 'HF energy' : -76.1375179497941,
'ref_bitmask_energy' : -96.0418510154777,
'mono_elec_ref_bitmask_energy' : -141.128659061994,
'kinetic_ref_bitmask_energy' : 75.8355191781533,
'nucl_elec_ref_bitmask_energy' : -216.964178240147,
'bi_elec_ref_bitmask_energy' : 45.0868080465159,
 },
 'CCl.ezfio' : {
 'HF energy' : -497.230808104094,
'ref_bitmask_energy' : -529.154204956471,
'mono_elec_ref_bitmask_energy' : -748.709888672126,
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 },
 'C-.ezfio' : {
 'HF energy' : -37.6792290591792,
'ref_bitmask_energy' : -37.6792290591792,
'mono_elec_ref_bitmask_energy' : -52.8721018177008,
'kinetic_ref_bitmask_energy' : 37.8611176366910,
'nucl_elec_ref_bitmask_energy' : -90.7332194543918,
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 },
 'C.ezfio' : {
 'HF energy' : -37.6824711512968,
'ref_bitmask_energy' : -37.6824711512968,
'mono_elec_ref_bitmask_energy' : -50.4450543334033,
'kinetic_ref_bitmask_energy' : 37.6498593719946,
'nucl_elec_ref_bitmask_energy' : -88.0949137053979,
'bi_elec_ref_bitmask_energy' : 12.7625831821065,
 },
 'C+.ezfio' : {
 'HF energy' : -37.2856684097988,
'ref_bitmask_energy' : -37.2856684097988,
'mono_elec_ref_bitmask_energy' : -47.5287321545728,
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'nucl_elec_ref_bitmask_energy' : -84.6564379091215,
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 },
 'CF.ezfio' : {
 'HF energy' : -137.175893915858,
'ref_bitmask_energy' : -159.384311920054,
'mono_elec_ref_bitmask_energy' : -233.513314256940,
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'nucl_elec_ref_bitmask_energy' : -370.580495203537,
'bi_elec_ref_bitmask_energy' : 74.1290023368853,
 },
 'CH2_1A1.ezfio' : {
 'HF energy' : -38.8809712097680,
'ref_bitmask_energy' : -44.8613469493631,
'mono_elec_ref_bitmask_energy' : -63.4630627192551,
'kinetic_ref_bitmask_energy' : 38.7976613492177,
'nucl_elec_ref_bitmask_energy' : -102.260724068473,
'bi_elec_ref_bitmask_energy' : 18.6017157698920,
 },
 'CH2_3B1.ezfio' : {
 'HF energy' : -38.9215876596325,
'ref_bitmask_energy' : -45.0562342393694,
'mono_elec_ref_bitmask_energy' : -63.8575178711856,
'kinetic_ref_bitmask_energy' : 38.8454376303809,
'nucl_elec_ref_bitmask_energy' : -102.702955501567,
'bi_elec_ref_bitmask_energy' : 18.8012836318163,
 },
 'CH2-.ezfio' : {
 'HF energy' : -38.8618460860770,
'ref_bitmask_energy' : -44.6615663169185,
'mono_elec_ref_bitmask_energy' : -65.9758315683818,
'kinetic_ref_bitmask_energy' : 38.9332849142026,
'nucl_elec_ref_bitmask_energy' : -104.909116482584,
'bi_elec_ref_bitmask_energy' : 21.3142652514634,
 },
 'CH3-.ezfio' : {
 'HF energy' : -39.4841950320053,
'ref_bitmask_energy' : -48.8066579156017,
'mono_elec_ref_bitmask_energy' : -73.8379611620141,
'kinetic_ref_bitmask_energy' : 39.5084345305930,
'nucl_elec_ref_bitmask_energy' : -113.346395692607,
'bi_elec_ref_bitmask_energy' : 25.0313032464124,
 },
 'CH3.ezfio' : {
 'HF energy' : -39.5596808961946,
'ref_bitmask_energy' : -49.2031351255650,
'mono_elec_ref_bitmask_energy' : -71.5038589708571,
'kinetic_ref_bitmask_energy' : 39.4530673358300,
'nucl_elec_ref_bitmask_energy' : -110.956926306687,
'bi_elec_ref_bitmask_energy' : 22.3007238452921,
 },
 'CH4.ezfio' : {
 'HF energy' : -40.1987614481779,
'ref_bitmask_energy' : -53.5939603003212,
'mono_elec_ref_bitmask_energy' : -79.6206361128117,
'kinetic_ref_bitmask_energy' : 40.0653847777261,
'nucl_elec_ref_bitmask_energy' : -119.686020890538,
'bi_elec_ref_bitmask_energy' : 26.0266758124906,
 },
 'CH4+.ezfio' : {
 'HF energy' : -39.7661643523342,
'ref_bitmask_energy' : -52.7959397209342,
'mono_elec_ref_bitmask_energy' : -75.2000215328423,
'kinetic_ref_bitmask_energy' : 39.6367121756410,
'nucl_elec_ref_bitmask_energy' : -114.836733708483,
'bi_elec_ref_bitmask_energy' : 22.4040818119080,
 },
 'CH-.ezfio' : {
 'HF energy' : -38.2598928986190,
'ref_bitmask_energy' : -40.9533637961419,
'mono_elec_ref_bitmask_energy' : -58.9931371749738,
'kinetic_ref_bitmask_energy' : 38.3898570360078,
'nucl_elec_ref_bitmask_energy' : -97.3829942109816,
'bi_elec_ref_bitmask_energy' : 18.0397733788319,
 },
 'CH.ezfio' : {
 'HF energy' : -38.2688976728531,
'ref_bitmask_energy' : -41.0697652575391,
'mono_elec_ref_bitmask_energy' : -56.5520135742233,
'kinetic_ref_bitmask_energy' : 38.2140853696267,
'nucl_elec_ref_bitmask_energy' : -94.7660989438500,
'bi_elec_ref_bitmask_energy' : 15.4822483166842,
 },
 'Cl2-.ezfio' : {
 'HF energy' : -919.036327442422,
'ref_bitmask_energy' : -974.648045610059,
'mono_elec_ref_bitmask_energy' : -1390.82748026578,
'kinetic_ref_bitmask_energy' : 918.859851490039,
'nucl_elec_ref_bitmask_energy' : -2309.68733175582,
'bi_elec_ref_bitmask_energy' : 416.179434655722,
 },
 'Cl2.ezfio' : {
 'HF energy' : -918.962229153686,
'ref_bitmask_energy' : -993.833581822344,
'mono_elec_ref_bitmask_energy' : -1418.83288780499,
'kinetic_ref_bitmask_energy' : 918.840261837215,
'nucl_elec_ref_bitmask_energy' : -2337.67314964221,
'bi_elec_ref_bitmask_energy' : 424.999305982647,
 },
 'Cl2+.ezfio' : {
 'HF energy' : -918.545015499232,
'ref_bitmask_energy' : -997.376059293562,
'mono_elec_ref_bitmask_energy' : -1415.16266273219,
'kinetic_ref_bitmask_energy' : 918.407560628524,
'nucl_elec_ref_bitmask_energy' : -2333.57022336071,
'bi_elec_ref_bitmask_energy' : 417.786603438628,
 },
 'Cl-.ezfio' : {
 'HF energy' : -459.542604303612,
'ref_bitmask_energy' : -459.542604303612,
'mono_elec_ref_bitmask_energy' : -641.858378545914,
'kinetic_ref_bitmask_energy' : 459.543030736246,
'nucl_elec_ref_bitmask_energy' : -1101.40140928216,
'bi_elec_ref_bitmask_energy' : 182.315774242301,
 },
 'Cl.ezfio' : {
 'HF energy' : -459.467388900804,
'ref_bitmask_energy' : -459.467388900804,
'mono_elec_ref_bitmask_energy' : -634.883600452506,
'kinetic_ref_bitmask_energy' : 459.384536301880,
'nucl_elec_ref_bitmask_energy' : -1094.26813675439,
'bi_elec_ref_bitmask_energy' : 175.416211551703,
 },
 'Cl+.ezfio' : {
 'HF energy' : -459.032638018408,
'ref_bitmask_energy' : -459.032638018408,
'mono_elec_ref_bitmask_energy' : -627.204472740479,
'kinetic_ref_bitmask_energy' : 458.931599480410,
'nucl_elec_ref_bitmask_energy' : -1086.13607222089,
'bi_elec_ref_bitmask_energy' : 168.171834722072,
 },
 'ClH2+.ezfio' : {
 'HF energy' : -460.305023287419,
'ref_bitmask_energy' : -474.267836839147,
'mono_elec_ref_bitmask_energy' : -657.020328052403,
'kinetic_ref_bitmask_energy' : 460.209170399133,
'nucl_elec_ref_bitmask_energy' : -1117.22949845154,
'bi_elec_ref_bitmask_energy' : 182.752491213256,
 },
 'ClH.ezfio' : {
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 'Li2.ezfio' : {
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 'LiCl.ezfio' : {
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 'MgCl.ezfio' : {
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 'Mg+.ezfio' : {
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 'N2+.ezfio' : {
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 'NH2-.ezfio' : {
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 'NH3.ezfio' : {
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 'NH3+.ezfio' : {
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 'NH4+.ezfio' : {
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 'OH3+.ezfio' : {
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