/dports/science/xtb/xtb-6.4.1/TESTSUITE/ |
H A D | coordinationnumber.f90 | 74 call assert_close(cn( 1), 1.0644889257925_wp, thr) 75 call assert_close(cn( 2), 1.0631767469669_wp, thr) 76 call assert_close(cn(11), 3.1006970695816_wp, thr) 77 call assert_close(cn(18), 1.0075732171735_wp, thr) 78 call assert_close(cn(19), 1.0059732047433_wp, thr) 79 call assert_close(cn(26), 1.0076129647756_wp, thr) 85 call assert_close(cn( 4), 1.0017771035280_wp, thr) 86 call assert_close(cn( 8), 3.9823122257845_wp, thr) 87 call assert_close(cn(12), 3.9825267700108_wp, thr) 88 call assert_close(cn(14), 2.9944763199487_wp, thr) [all …]
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H A D | eeq_model.f90 | 53 call assert_close(cn(1),3.9364408722599_wp,thr) 54 call assert_close(cn(6),1.9734817313511_wp,thr) 66 call assert_close(es,-0.10559262715710E-01_wp,thr) 74 call assert_close(sum(q),0.0_wp, thr) 75 call assert_close(q(1),0.21873929670215_wp,thr) 100 call assert_close(es,-0.18723100944150E-01_wp,thr) 108 call assert_close(sum(q),0.0_wp,thr) 202 call assert_close(es,-0.64149462344256E-01_wp,thr) 210 call assert_close(sum(q),0.0_wp, thr) 237 call assert_close(es,-0.73041696453862E-01_wp,thr) [all …]
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H A D | eeq.f90 | 65 call assert_close(cn(1),1.9895544848535_wp,thr) 66 call assert_close(cn(2),cn(3), thr) 67 call assert_close(cn(1),cn(2)+cn(3), thr) 86 call assert_close(sum(q),0.0_wp, thr) 87 call assert_close(q(1),-0.59582744684480_wp,thr) 186 call assert_close(cn(2),3.6864725130236_wp,thr) 187 call assert_close(cn(5),1.0523558225297_wp,thr) 188 call assert_close(cn(6),1.1699488478421_wp,thr) 295 call assert_close(cn(2),3.6735104771649_wp,thr) 296 call assert_close(cn(5),1.0517307940776_wp,thr) [all …]
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H A D | thermo.f90 | 47 call assert_close(rot(1), .226251131473004_wp, thr) 48 call assert_close(rot(2), .226266337664493_wp, thr) 49 call assert_close(rot(3), 7.01216792608729_wp, thr) 55 call assert_close(rot1(1), .226251131473004_wp, thr2) 56 call assert_close(rot1(2), .226266337664493_wp, thr2) 57 call assert_close(rot1(3), 7.01216792608729_wp, thr2) 81 call assert_close(rot(1), .19017218374861_wp, thr) 82 call assert_close(rot(2), .19263614502269_wp, thr) 83 call assert_close(rot(3), 4.7581644454539_wp, thr) 89 call assert_close(rot1(1), .19017218374861_wp, thr2) [all …]
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H A D | peeq.f90 | 120 call assert_close(energy,-7.3570001012578_wp,thr) 130 call assert_close(res%e_elec,-8.303090012925_wp,thr) 131 call assert_close(res%e_es, -0.126523327000_wp,thr) 132 call assert_close(res%e_disp,-0.004101334765_wp,thr) 133 call assert_close(res%e_rep, 1.076714573432_wp,thr) 134 call assert_close(res%e_xb, 0.000000000000_wp,thr) 144 call assert_close(energy,-7.3514275392244_wp,thr) 235 call assert_close(hl_gap, 4.9685235017906_wp,thr) 236 call assert_close(energy,-8.4863996084661_wp,thr) 344 call assert_close(hl_gap, 3.2452476555284_wp,thr) [all …]
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H A D | geometry_reader.f90 | 40 call assert_close(mol%cellpar(1),8.7413053236641_wp,thr) 41 call assert_close(mol%cellpar(4),1.5707963267949_wp,thr) 44 call assert_close(mol%abc(1,3),0.29843937068984_wp,thr) 45 call assert_close(mol%abc(2,6),0.28321754549582_wp,thr) 46 call assert_close(mol%abc(3,1),0.10160624337938_wp,thr) 48 call assert_close(mol%xyz(2,4),7.4866709068338_wp,thr) 49 call assert_close(mol%xyz(1,5),6.3156134163815_wp,thr) 50 call assert_close(mol%xyz(3,2),3.3797565299764_wp,thr) 96 call assert_close(mol%xyz(1,2), .93335227594625_wp,thr) 257 call assert_close(mol%cellpar(1),mol%cellpar(2),thr) [all …]
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H A D | gfn2.f90 | 107 call assert_close(wfn%q(2),0.28158903353422_wp,thr2) 108 call assert_close(wfn%q(3),wfn%q(2),thr2) 119 call assert_close(wfn%focc(wfn%ihomo),2.0_wp,thr2) 185 call assert_close(hl_gap, 7.0005867526665_wp,thr) 186 call assert_close(energy,-8.3824793849585_wp,thr) 264 call assert_close(energy,-22.002501380096_wp,thr) 340 call assert_close(energy,-13.027106170796_wp,thr) 421 call assert_close(hl_gap, 12.391144584178_wp,thr) 422 call assert_close(energy,-20.323978512117_wp,thr) 452 call assert_close(hl_gap, 12.718203165741_wp,thr) [all …]
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H A D | gfn1.f90 | 102 call assert_close(wfn%q(2),0.33430923478162_wp,thr2) 103 call assert_close(wfn%q(3),wfn%q(2),thr2) 111 call assert_close(wfn%focc(wfn%ihomo),2.0_wp,thr2) 177 call assert_close(hl_gap, 5.6067613073468_wp,thr) 178 call assert_close(energy,-8.4156335928615_wp,thr) 253 call assert_close(energy,-14.215790820910_wp,thr) 332 call assert_close(energy,-23.113490914998_wp,thr) 360 call assert_close(hl_gap, 8.7253450652232_wp,thr) 361 call assert_close(energy,-11.559896105984_wp,thr) 385 call assert_close(hl_gap, 8.9183046283326_wp,thr) [all …]
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H A D | pbc_tools.f90 | 17 call assert_close(cellpar(1),dlat(1,1),thr) 18 call assert_close(dlat(1,3),-13.648544412579_wp,thr) 19 call assert_close(dlat(3,3), 26.878966813429_wp,thr) 22 call assert_close(rlat(1,1), 0.69053343077018_wp,thr) 27 call assert_close(volume,1292.0766773144_wp,thr) 30 call assert_close(cpar(1),cpar(2),thr) 31 call assert_close(cpar(3),7.2993338808807_wp,thr) 32 call assert_close(cpar(4),1.0471975511966_wp,thr) 40 call assert_close(volume, 275.00126402469_wp,thr) 43 call assert_close(center(1),2.9799405783945_wp,thr) [all …]
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H A D | tbdef_molecule.f90 | 36 call assert_close(mol%dist(1,1),8.7413053236641_wp,thr) 37 call assert_close(mol%dist(3,6),3.9480992656526_wp,thr) 38 call assert_close(mol%dist(2,3),2.9411012169549_wp,thr) 39 call assert_close(mol%dist(1,4),2.8120981086302_wp,thr) 76 call assert_close(center(1),-1.2501984620000_wp,thr) 77 call assert_close(center(2), .18174541428571_wp,thr) 78 call assert_close(center(3), 0.0000000000000_wp,thr) 81 call assert_close(mol%xyz(2,1),.61319025771429_wp,thr) 82 call assert_close(mol%xyz(1,3),1.5797166910000_wp,thr) 83 call assert_close(mol%xyz(3,6),1.6600108990000_wp,thr) [all …]
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H A D | gfnff.f90 | 72 call assert_close(res_gff%e_total,-0.76480130317838_wp,thr) 155 call assert_close(res_gff%e_total,-0.949706677118_wp,thr) 156 call assert_close(res_gff%gnorm, 0.001152720923_wp,thr) 157 call assert_close(res_gff%e_bond, -0.856707643513_wp,thr) 158 call assert_close(res_gff%e_angl, 0.000579711773_wp,thr) 159 call assert_close(res_gff%e_tors, 0.000000008811_wp,thr) 333 call assert_close(energy, ref_energies(iMol), thr) 417 call assert_close(energy, ref_energies(iMol), thr) 495 call assert_close(energy, ref_energies(iMol), thr) 569 call assert_close(energy, ref_energies(iMol), thr) [all …]
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H A D | coulomb.f90 | 79 call assert_close(jmat(ii,ii), 0.0_wp, thr) 81 call assert_close(jmat(jj,ii), jmat(ii,jj), thr) 95 call assert_close(energy, -0.16130778864155_wp, thr) 241 call assert_close(coulomb%gCutoff, 1.4680064_wp, thr) 242 call assert_close(coulomb%alpha, 0.2097152_wp, thr) 269 call assert_close(energy,-0.19871381077095_wp, thr) 531 call assert_close(energy, 0.15670711466457_wp, thr) 681 call assert_close(coulomb%alpha, 0.2097152_wp, thr) 707 call assert_close(energy, 0.10334568151034_wp, thr) 1162 call assert_close(coulomb%alpha, 0.2097152_wp, thr) [all …]
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H A D | gfn0.f90 | 110 call assert_close(res%e_total,-15.271927490420_wp,thr) 114 call assert_close(res%e_elec,-15.238855850629_wp,thr) 117 call assert_close(res%e_disp, -0.001331408911_wp,thr) 118 call assert_close(res%e_rep, 0.071830283799_wp,thr) 119 call assert_close(res%e_xb, -0.012481673391_wp,thr) 188 call assert_close(hl_gap, 5.5384029314207_wp,thr) 189 call assert_close(energy,-8.6908532561691_wp,thr) 280 call assert_close(hl_gap, 3.1192454818777_wp,thr) 281 call assert_close(energy,-40.908850360158_wp,thr) 372 call assert_close(hl_gap, ref_hlgaps(iMol), thr) [all …]
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H A D | dftd3.f90 | 108 call assert_close(energy, -0.70956131647955E-01_wp, thr) 115 call assert_close(sigma(1,1), 0.75334721374086E-01_wp, thr) 116 call assert_close(sigma(2,1), -0.62270444669135E-05_wp, thr) 117 call assert_close(sigma(3,2), 0.23549303643349E-03_wp, thr) 300 call assert_close(energy, -0.70957467834973E-01_wp, thr) 307 call assert_close(sigma(1,1), 0.75336316933972E-01_wp, thr) 308 call assert_close(sigma(2,1), -0.61981535450274E-05_wp, thr) 309 call assert_close(sigma(3,2), 0.23588761667468E-03_wp, thr) 488 call assert_close(energy, 0.82278010088603E-02_wp, thr) 495 call assert_close(sigma(1,1), -0.55966219802469E-02_wp, thr) [all …]
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H A D | dftd4.f90 | 129 call assert_close(energy, -0.73670210332109E-01_wp, thr) 136 call assert_close(sigma(1,1), 0.80650010267247E-01_wp, thr) 137 call assert_close(sigma(2,1), -0.20505317558255E-03_wp, thr) 138 call assert_close(sigma(3,2), 0.21880502391427E-02_wp, thr) 346 call assert_close(energy, -0.73670210332109E-01_wp, thr) 353 call assert_close(sigma(1,1), 0.80650010267246E-01_wp, thr) 354 call assert_close(sigma(2,1), -0.20505317558255E-03_wp, thr) 355 call assert_close(sigma(3,2), 0.21880502391427E-02_wp, thr) 549 call assert_close(energy, 0.44030151321408E-03_wp, thr) 556 call assert_close(sigma(1,1), -0.18373605865520E-03_wp, thr) [all …]
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H A D | repulsion.f90 | 72 call assert_close(energy, 0.49222837261241_wp, thr) 88 call assert_close(gradient(jj, ii), (er - el)*step2, thr) 109 call assert_close(sigma(jj, ii), (er - el)*step2, thr2) 213 call assert_close(energy, 0.58472111816325_wp, thr) 221 call assert_close(energy, 0.58472111816325_wp, thr) 237 call assert_close(gradient(jj, ii), (er - el)*step2, thr) 261 call assert_close(sigma(jj, ii), (er - el)*step2, thr2)
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/dports/graphics/py-imageio/imageio-2.9.0/tests/ |
H A D | test_freeimage.py | 76 def assert_close(im1, im2, tol=0.0): function 237 assert_close(im1, imageio.imread(fname)) 239 assert_close(im2, imageio.imread(fname)) 243 assert_close(im1, imageio.imread(fname)) 245 assert_close(im2, imageio.imread(fname)) 249 assert_close(im1, imageio.imread(fname)) 251 assert_close(im1, imageio.imread(fname)) # scaled 255 assert_close(im1, imageio.imread(fname)) 257 assert_close(im1, imageio.imread(fname)) # scaled 400 assert_close(im1, im2, 1.1) [all …]
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/dports/math/py-statsmodels/statsmodels-0.13.1/statsmodels/othermod/tests/ |
H A D | test_beta.py | 63 def assert_close(a, b, eps): function 85 assert_close(rslt.params[:-1], expected_income_mean['Estimate'], 1e-3) 86 assert_close(rslt.tvalues[:-1], expected_income_mean['zvalue'], 0.1) 87 assert_close(rslt.pvalues[:-1], expected_income_mean['Pr(>|z|)'], 1e-3) 93 assert_close(np.exp(rslt.params[-1:]), 97 assert_close(rslt.pvalues[-1:], 102 assert_close(rslt.params[:-2], 104 assert_close(rslt.tvalues[:-2], 106 assert_close(rslt.pvalues[:-2], 126 assert_close(rslt.params, self.meth_fit.params, 1e-10)
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/dports/math/scilab/scilab-6.1.1/scilab/modules/polynomials/tests/nonreg_tests/ |
H A D | bug_7101.dia.ref | 112 // assert_close -- 119 function flag = assert_close ( computed, expected, epsilon ) 161 assert_close ( r, e, 1.e-6 ); 186 assert_close ( r, e, 1.e-6 ); 211 assert_close ( r, e, 1.e-6 ); 239 assert_close ( r, e, 1.e-6 );
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H A D | bug_7101.tst | 118 // assert_close -- 125 function flag = assert_close ( computed, expected, epsilon ) 169 assert_close ( r, e, 1.e-6 ); 195 assert_close ( r, e, 1.e-6 ); 221 assert_close ( r, e, 1.e-6 ); 250 assert_close ( r, e, 1.e-6 );
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/dports/science/py-scipy/scipy-1.7.1/scipy/optimize/tests/ |
H A D | test_nonlin.py | 295 def assert_close(a, b, msg): function 317 assert_close(Gv, Gv2, 'solve vs array') 321 assert_close(Gv, Gv2, 'rsolve vs array') 325 assert_close(Jv, Jv2, 'dot vs array') 329 assert_close(Jv, Jv2, 'rmatvec vs array') 334 assert_close(Jv, Jv2, 'dot vs solve') 339 assert_close(Jv, Jv2, 'rmatvec vs rsolve')
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/dports/databases/py-sqlite3/Python-3.8.12/Lib/ |
H A D | statistics.py | 1151 def assert_close(G1, G2): function 1161 assert_close(X + s, S) 1164 assert_close(X - s, S) 1167 assert_close(X * s, S) 1170 assert_close(X / s, S) 1174 assert_close(X + Y, S) 1178 assert_close(X - Y, S)
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/dports/databases/py-gdbm/Python-3.8.12/Lib/ |
H A D | statistics.py | 1151 def assert_close(G1, G2): function 1161 assert_close(X + s, S) 1164 assert_close(X - s, S) 1167 assert_close(X * s, S) 1170 assert_close(X / s, S) 1174 assert_close(X + Y, S) 1178 assert_close(X - Y, S)
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/dports/lang/python38/Python-3.8.12/Lib/ |
H A D | statistics.py | 1151 def assert_close(G1, G2): function 1161 assert_close(X + s, S) 1164 assert_close(X - s, S) 1167 assert_close(X * s, S) 1170 assert_close(X / s, S) 1174 assert_close(X + Y, S) 1178 assert_close(X - Y, S)
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/dports/lang/python-tools/Python-3.8.12/Lib/ |
H A D | statistics.py | 1151 def assert_close(G1, G2): function 1161 assert_close(X + s, S) 1164 assert_close(X - s, S) 1167 assert_close(X * s, S) 1170 assert_close(X / s, S) 1174 assert_close(X + Y, S) 1178 assert_close(X - Y, S)
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