diff --git a/tests/integrate/101_PW_GTH_CF_CS_Si/result.ref b/tests/integrate/101_PW_GTH_CF_CS_Si/result.ref index 5eae113089..58c153bbec 100644 --- a/tests/integrate/101_PW_GTH_CF_CS_Si/result.ref +++ b/tests/integrate/101_PW_GTH_CF_CS_Si/result.ref @@ -1,5 +1,5 @@ -etotref -211.5954361600755647 -etotperatomref -105.7977180800 -totalforceref 0.125194 -totalstressref 300.384462 +etotref -211.5954361612353978 +etotperatomref -105.7977180806 +totalforceref 0.125172 +totalstressref 300.394478 totaltimeref 0.32 diff --git a/tests/integrate/110_PW_SY/result.ref b/tests/integrate/110_PW_SY/result.ref index fe004bbaaa..ec53fd7255 100644 --- a/tests/integrate/110_PW_SY/result.ref +++ b/tests/integrate/110_PW_SY/result.ref @@ -1,7 +1,7 @@ -etotref -1713.7222698220132315 -etotperatomref -107.1076418639 -totalforceref 0.001974 -totalstressref 140.790489 +etotref -1713.7222698266082261 +etotperatomref -107.1076418642 +totalforceref 0.000822 +totalstressref 140.795121 pointgroupref T_d spacegroupref O_h nksibzref 3 diff --git a/tests/integrate/116_PW_scan_Si2/result.ref b/tests/integrate/116_PW_scan_Si2/result.ref index 7f6fee7fb7..9ba1b5090a 100644 --- a/tests/integrate/116_PW_scan_Si2/result.ref +++ b/tests/integrate/116_PW_scan_Si2/result.ref @@ -1,5 +1,5 @@ -etotref -204.0730437254555625 -etotperatomref -102.0365218627 -totalforceref 16.672700 -totalstressref 1356.938302 +etotref -204.0730437236084356 +etotperatomref -102.0365218618 +totalforceref 16.672558 +totalstressref 1356.955058 totaltimeref 1.57 diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref index 7802f665b1..b6f505e8be 100644 --- a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref +++ b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref @@ -1,5 +1,5 @@ -etotref -204.0730158607786393 -etotperatomref -102.0365079304 -totalforceref 16.660110 -totalstressref 1357.594842 +etotref -204.0503454284883276 +etotperatomref -102.0251727142 +totalforceref 8.812444 +totalstressref 1892.297049 totaltimeref 2.39 diff --git a/tests/integrate/186_PW_SDOS_10D10S/result.ref b/tests/integrate/186_PW_SDOS_10D10S/result.ref index 335a949985..d9635f01dd 100644 --- a/tests/integrate/186_PW_SDOS_10D10S/result.ref +++ b/tests/integrate/186_PW_SDOS_10D10S/result.ref @@ -1,7 +1,8 @@ -etotref -150.3244937224898 -etotperatomref -150.3244937225 -totaldosref 97.8752 +etotref -150.3032299594571 +etotperatomref -150.3032299595 +totaldosref 94.3632 pointgroupref O_h spacegroupref O_h nksibzref 2 -totaltimeref 1.4782 +totaltimeref 58.3146 +12.04 diff --git a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt index f4cd8c5530..ec603a8402 100644 --- a/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt +++ b/tests/integrate/186_PW_SKG_10D10S/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 531798 802.372 -1.07564e+07 2.93575e+08 - 0.03 531794 802.362 -1.07564e+07 2.93574e+08 - 0.05 531785 802.343 -1.07563e+07 2.93571e+08 - 0.07 531773 802.313 -1.07561e+07 2.93567e+08 - 0.09 531756 802.274 -1.07559e+07 2.93562e+08 - 0.11 531735 802.225 -1.07556e+07 2.93555e+08 - 0.13 531710 802.166 -1.07553e+07 2.93546e+08 - 0.15 531681 802.097 -1.07549e+07 2.93537e+08 - 0.17 531647 802.018 -1.07545e+07 2.93525e+08 - 0.19 531609 801.93 -1.0754e+07 2.93513e+08 - 0.21 531567 801.832 -1.07535e+07 2.93499e+08 - 0.23 531521 801.724 -1.07529e+07 2.93484e+08 - 0.25 531471 801.606 -1.07522e+07 2.93467e+08 - 0.27 531417 801.478 -1.07515e+07 2.93449e+08 - 0.29 531358 801.341 -1.07508e+07 2.9343e+08 - 0.31 531295 801.194 -1.075e+07 2.93409e+08 - 0.33 531228 801.037 -1.07491e+07 2.93386e+08 - 0.35 531157 800.87 -1.07482e+07 2.93363e+08 - 0.37 531082 800.694 -1.07472e+07 2.93338e+08 - 0.39 531002 800.507 -1.07462e+07 2.93311e+08 - 0.41 530919 800.311 -1.07451e+07 2.93284e+08 - 0.43 530831 800.106 -1.0744e+07 2.93254e+08 - 0.45 530739 799.89 -1.07428e+07 2.93224e+08 - 0.47 530642 799.665 -1.07416e+07 2.93192e+08 - 0.49 530542 799.43 -1.07403e+07 2.93158e+08 - 0.51 530437 799.185 -1.07389e+07 2.93124e+08 - 0.53 530329 798.931 -1.07375e+07 2.93087e+08 - 0.55 530216 798.667 -1.07361e+07 2.9305e+08 - 0.57 530099 798.393 -1.07346e+07 2.93011e+08 - 0.59 529977 798.11 -1.0733e+07 2.9297e+08 - 0.61 529852 797.817 -1.07314e+07 2.92929e+08 - 0.63 529722 797.514 -1.07297e+07 2.92886e+08 - 0.65 529588 797.202 -1.0728e+07 2.92841e+08 - 0.67 529450 796.88 -1.07262e+07 2.92795e+08 - 0.69 529308 796.548 -1.07244e+07 2.92748e+08 - 0.71 529162 796.207 -1.07225e+07 2.92699e+08 - 0.73 529012 795.857 -1.07206e+07 2.92649e+08 - 0.75 528857 795.496 -1.07186e+07 2.92597e+08 - 0.77 528698 795.127 -1.07165e+07 2.92544e+08 - 0.79 528535 794.747 -1.07144e+07 2.9249e+08 - 0.81 528368 794.359 -1.07122e+07 2.92434e+08 - 0.83 528197 793.96 -1.071e+07 2.92377e+08 - 0.85 528022 793.552 -1.07078e+07 2.92318e+08 - 0.87 527842 793.135 -1.07054e+07 2.92258e+08 - 0.89 527658 792.709 -1.07031e+07 2.92197e+08 - 0.91 527470 792.272 -1.07006e+07 2.92134e+08 - 0.93 527278 791.827 -1.06981e+07 2.9207e+08 - 0.95 527082 791.372 -1.06956e+07 2.92004e+08 - 0.97 526882 790.908 -1.0693e+07 2.91937e+08 - 0.99 526678 790.434 -1.06903e+07 2.91869e+08 - 1.01 526469 789.951 -1.06876e+07 2.91799e+08 - 1.03 526256 789.459 -1.06849e+07 2.91728e+08 - 1.05 526039 788.957 -1.0682e+07 2.91655e+08 - 1.07 525818 788.446 -1.06792e+07 2.91581e+08 - 1.09 525593 787.926 -1.06762e+07 2.91505e+08 - 1.11 525364 787.397 -1.06732e+07 2.91429e+08 - 1.13 525131 786.858 -1.06702e+07 2.9135e+08 - 1.15 524893 786.31 -1.06671e+07 2.9127e+08 - 1.17 524652 785.753 -1.06639e+07 2.91189e+08 - 1.19 524406 785.187 -1.06607e+07 2.91107e+08 - 1.21 524156 784.612 -1.06575e+07 2.91023e+08 - 1.23 523902 784.028 -1.06541e+07 2.90937e+08 - 1.25 523644 783.434 -1.06508e+07 2.9085e+08 - 1.27 523382 782.832 -1.06473e+07 2.90762e+08 - 1.29 523116 782.22 -1.06438e+07 2.90672e+08 - 1.31 522845 781.6 -1.06403e+07 2.90581e+08 - 1.33 522571 780.97 -1.06367e+07 2.90489e+08 - 1.35 522292 780.332 -1.0633e+07 2.90395e+08 - 1.37 522009 779.684 -1.06293e+07 2.90299e+08 - 1.39 521723 779.028 -1.06256e+07 2.90202e+08 - 1.41 521432 778.363 -1.06217e+07 2.90104e+08 - 1.43 521137 777.689 -1.06178e+07 2.90004e+08 - 1.45 520838 777.006 -1.06139e+07 2.89903e+08 - 1.47 520535 776.314 -1.06099e+07 2.89801e+08 - 1.49 520227 775.614 -1.06058e+07 2.89697e+08 - 1.51 519916 774.905 -1.06017e+07 2.89591e+08 - 1.53 519601 774.187 -1.05976e+07 2.89484e+08 - 1.55 519281 773.46 -1.05933e+07 2.89376e+08 - 1.57 518958 772.725 -1.05891e+07 2.89266e+08 - 1.59 518630 771.981 -1.05847e+07 2.89155e+08 - 1.61 518299 771.229 -1.05803e+07 2.89042e+08 - 1.63 517963 770.468 -1.05759e+07 2.88928e+08 - 1.65 517623 769.698 -1.05713e+07 2.88813e+08 - 1.67 517279 768.92 -1.05668e+07 2.88696e+08 - 1.69 516931 768.134 -1.05621e+07 2.88577e+08 - 1.71 516580 767.339 -1.05575e+07 2.88457e+08 - 1.73 516224 766.535 -1.05527e+07 2.88336e+08 - 1.75 515864 765.724 -1.05479e+07 2.88213e+08 - 1.77 515500 764.903 -1.0543e+07 2.88089e+08 - 1.79 515132 764.075 -1.05381e+07 2.87963e+08 - 1.81 514760 763.238 -1.05332e+07 2.87836e+08 - 1.83 514384 762.393 -1.05281e+07 2.87707e+08 - 1.85 514004 761.54 -1.0523e+07 2.87577e+08 - 1.87 513620 760.678 -1.05179e+07 2.87445e+08 - 1.89 513231 759.809 -1.05127e+07 2.87312e+08 - 1.91 512839 758.931 -1.05074e+07 2.87178e+08 - 1.93 512443 758.045 -1.05021e+07 2.87042e+08 - 1.95 512043 757.151 -1.04967e+07 2.86904e+08 - 1.97 511639 756.249 -1.04912e+07 2.86765e+08 - 1.99 511231 755.339 -1.04857e+07 2.86625e+08 - 2.01 510819 754.421 -1.04802e+07 2.86483e+08 - 2.03 510403 753.495 -1.04745e+07 2.8634e+08 - 2.05 509983 752.562 -1.04688e+07 2.86195e+08 - 2.07 509559 751.62 -1.04631e+07 2.86048e+08 - 2.09 509131 750.671 -1.04573e+07 2.85901e+08 - 2.11 508699 749.714 -1.04514e+07 2.85751e+08 - 2.13 508263 748.749 -1.04455e+07 2.85601e+08 - 2.15 507823 747.776 -1.04395e+07 2.85448e+08 - 2.17 507380 746.796 -1.04335e+07 2.85294e+08 - 2.19 506932 745.808 -1.04274e+07 2.85139e+08 - 2.21 506480 744.812 -1.04212e+07 2.84983e+08 - 2.23 506025 743.809 -1.0415e+07 2.84824e+08 - 2.25 505565 742.799 -1.04087e+07 2.84665e+08 - 2.27 505102 741.78 -1.04024e+07 2.84503e+08 - 2.29 504634 740.755 -1.0396e+07 2.84341e+08 - 2.31 504163 739.722 -1.03895e+07 2.84176e+08 - 2.33 503688 738.682 -1.0383e+07 2.84011e+08 - 2.35 503209 737.634 -1.03764e+07 2.83843e+08 - 2.37 502726 736.579 -1.03697e+07 2.83675e+08 - 2.39 502239 735.517 -1.0363e+07 2.83504e+08 - 2.41 501748 734.447 -1.03563e+07 2.83333e+08 - 2.43 501254 733.37 -1.03494e+07 2.83159e+08 - 2.45 500755 732.287 -1.03425e+07 2.82984e+08 - 2.47 500253 731.196 -1.03356e+07 2.82808e+08 - 2.49 499747 730.098 -1.03286e+07 2.8263e+08 - 2.51 499237 728.993 -1.03215e+07 2.82451e+08 - 2.53 498723 727.881 -1.03143e+07 2.8227e+08 - 2.55 498205 726.762 -1.03071e+07 2.82088e+08 - 2.57 497683 725.636 -1.02999e+07 2.81904e+08 - 2.59 497158 724.503 -1.02925e+07 2.81718e+08 - 2.61 496629 723.364 -1.02852e+07 2.81531e+08 - 2.63 496096 722.217 -1.02777e+07 2.81343e+08 - 2.65 495559 721.064 -1.02702e+07 2.81153e+08 - 2.67 495018 719.904 -1.02626e+07 2.80961e+08 - 2.69 494473 718.738 -1.0255e+07 2.80768e+08 - 2.71 493925 717.565 -1.02473e+07 2.80573e+08 - 2.73 493373 716.385 -1.02395e+07 2.80377e+08 - 2.75 492817 715.199 -1.02317e+07 2.80179e+08 - 2.77 492257 714.006 -1.02238e+07 2.7998e+08 - 2.79 491694 712.807 -1.02158e+07 2.79779e+08 - 2.81 491127 711.602 -1.02078e+07 2.79577e+08 - 2.83 490556 710.39 -1.01998e+07 2.79373e+08 - 2.85 489981 709.171 -1.01916e+07 2.79167e+08 - 2.87 489403 707.947 -1.01834e+07 2.7896e+08 - 2.89 488820 706.716 -1.01751e+07 2.78752e+08 - 2.91 488235 705.479 -1.01668e+07 2.78541e+08 - 2.93 487645 704.236 -1.01584e+07 2.7833e+08 - 2.95 487052 702.986 -1.01499e+07 2.78116e+08 - 2.97 486454 701.731 -1.01414e+07 2.77901e+08 - 2.99 485854 700.47 -1.01328e+07 2.77685e+08 - 3.01 485249 699.202 -1.01242e+07 2.77467e+08 - 3.03 484641 697.929 -1.01155e+07 2.77247e+08 - 3.05 484029 696.65 -1.01067e+07 2.77026e+08 - 3.07 483414 695.365 -1.00978e+07 2.76803e+08 - 3.09 482795 694.074 -1.00889e+07 2.76579e+08 - 3.11 482172 692.777 -1.008e+07 2.76353e+08 - 3.13 481545 691.474 -1.00709e+07 2.76126e+08 - 3.15 480915 690.166 -1.00618e+07 2.75896e+08 - 3.17 480281 688.852 -1.00526e+07 2.75666e+08 - 3.19 479644 687.533 -1.00434e+07 2.75434e+08 - 3.21 479003 686.208 -1.00341e+07 2.752e+08 - 3.23 478359 684.878 -1.00247e+07 2.74964e+08 - 3.25 477710 683.542 -1.00153e+07 2.74727e+08 - 3.27 477059 682.2 -1.00058e+07 2.74489e+08 - 3.29 476403 680.854 -9.99626e+06 2.74248e+08 - 3.31 475744 679.501 -9.98664e+06 2.74006e+08 - 3.33 475082 678.144 -9.97695e+06 2.73763e+08 - 3.35 474416 676.781 -9.96719e+06 2.73518e+08 - 3.37 473746 675.414 -9.95737e+06 2.73271e+08 - 3.39 473073 674.041 -9.94748e+06 2.73023e+08 - 3.41 472396 672.662 -9.93753e+06 2.72773e+08 - 3.43 471716 671.279 -9.92751e+06 2.72522e+08 - 3.45 471032 669.891 -9.91743e+06 2.72269e+08 - 3.47 470345 668.498 -9.90728e+06 2.72014e+08 - 3.49 469655 667.099 -9.89706e+06 2.71758e+08 - 3.51 468960 665.696 -9.88678e+06 2.715e+08 - 3.53 468263 664.288 -9.87643e+06 2.7124e+08 - 3.55 467562 662.876 -9.86602e+06 2.70979e+08 - 3.57 466857 661.458 -9.85554e+06 2.70716e+08 - 3.59 466149 660.036 -9.84499e+06 2.70452e+08 - 3.61 465437 658.609 -9.83438e+06 2.70185e+08 - 3.63 464723 657.177 -9.8237e+06 2.69918e+08 - 3.65 464004 655.741 -9.81295e+06 2.69648e+08 - 3.67 463283 654.3 -9.80214e+06 2.69377e+08 - 3.69 462557 652.855 -9.79126e+06 2.69105e+08 - 3.71 461829 651.405 -9.78031e+06 2.6883e+08 - 3.73 461097 649.951 -9.7693e+06 2.68555e+08 - 3.75 460362 648.493 -9.75822e+06 2.68277e+08 - 3.77 459623 647.03 -9.74707e+06 2.67998e+08 - 3.79 458881 645.563 -9.73586e+06 2.67717e+08 - 3.81 458136 644.092 -9.72458e+06 2.67434e+08 - 3.83 457387 642.616 -9.71324e+06 2.6715e+08 - 3.85 456635 641.136 -9.70182e+06 2.66865e+08 - 3.87 455880 639.653 -9.69034e+06 2.66577e+08 - 3.89 455121 638.165 -9.67879e+06 2.66288e+08 - 3.91 454360 636.673 -9.66718e+06 2.65997e+08 - 3.93 453594 635.177 -9.6555e+06 2.65705e+08 - 3.95 452826 633.678 -9.64375e+06 2.65411e+08 - 3.97 452054 632.174 -9.63193e+06 2.65115e+08 - 3.99 451280 630.666 -9.62005e+06 2.64818e+08 - 4.01 450502 629.155 -9.6081e+06 2.64519e+08 - 4.03 449720 627.64 -9.59608e+06 2.64218e+08 - 4.05 448936 626.121 -9.58399e+06 2.63916e+08 - 4.07 448148 624.599 -9.57184e+06 2.63612e+08 - 4.09 447357 623.073 -9.55962e+06 2.63306e+08 - 4.11 446563 621.544 -9.54734e+06 2.62999e+08 - 4.13 445766 620.01 -9.53498e+06 2.62689e+08 - 4.15 444965 618.474 -9.52256e+06 2.62379e+08 - 4.17 444162 616.934 -9.51007e+06 2.62066e+08 - 4.19 443355 615.39 -9.49752e+06 2.61752e+08 - 4.21 442546 613.844 -9.48489e+06 2.61437e+08 - 4.23 441733 612.293 -9.4722e+06 2.61119e+08 - 4.25 440917 610.74 -9.45944e+06 2.608e+08 - 4.27 440098 609.183 -9.44662e+06 2.60479e+08 - 4.29 439276 607.624 -9.43373e+06 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3.07174e+07 + 17.65 40909 75.7783 -980719 3.06896e+07 + 17.67 40896 75.7589 -980025 3.0662e+07 + 17.69 40882.8 75.7388 -979334 3.06345e+07 + 17.71 40869.7 75.7182 -978646 3.06072e+07 + 17.73 40856.4 75.6968 -977962 3.058e+07 + 17.75 40843.1 75.6749 -977281 3.05529e+07 + 17.77 40829.7 75.6523 -976603 3.0526e+07 + 17.79 40816.2 75.6291 -975928 3.04993e+07 + 17.81 40802.7 75.6052 -975256 3.04726e+07 + 17.83 40789 75.5806 -974587 3.04461e+07 + 17.85 40775.3 75.5554 -973920 3.04197e+07 + 17.87 40761.4 75.5295 -973256 3.03934e+07 + 17.89 40747.5 75.503 -972594 3.03673e+07 + 17.91 40733.4 75.4757 -971935 3.03412e+07 + 17.93 40719.3 75.4478 -971278 3.03153e+07 + 17.95 40705 75.4192 -970623 3.02895e+07 + 17.97 40690.6 75.3899 -969970 3.02637e+07 + 17.99 40676.1 75.3599 -969319 3.02381e+07 + 18.01 40661.4 75.3292 -968671 3.02126e+07 + 18.03 40646.7 75.2978 -968024 3.01872e+07 + 18.05 40631.8 75.2657 -967378 3.01619e+07 + 18.07 40616.7 75.2329 -966735 3.01366e+07 + 18.09 40601.5 75.1993 -966093 3.01115e+07 + 18.11 40586.2 75.1651 -965452 3.00865e+07 + 18.13 40570.8 75.1301 -964813 3.00615e+07 + 18.15 40555.2 75.0944 -964176 3.00366e+07 + 18.17 40539.4 75.058 -963539 3.00118e+07 + 18.19 40523.5 75.0208 -962904 2.99871e+07 + 18.21 40507.4 74.9829 -962270 2.99624e+07 + 18.23 40491.2 74.9442 -961638 2.99379e+07 + 18.25 40474.8 74.9049 -961006 2.99134e+07 + 18.27 40458.2 74.8647 -960375 2.9889e+07 + 18.29 40441.5 74.8239 -959745 2.98646e+07 + 18.31 40424.6 74.7823 -959116 2.98403e+07 + 18.33 40407.6 74.7399 -958487 2.98161e+07 + 18.35 40390.4 74.6968 -957860 2.97919e+07 + 18.37 40372.9 74.6529 -957233 2.97678e+07 + 18.39 40355.4 74.6083 -956606 2.97438e+07 + 18.41 40337.6 74.5629 -955981 2.97198e+07 + 18.43 40319.7 74.5168 -955355 2.96959e+07 + 18.45 40301.5 74.4699 -954730 2.9672e+07 + 18.47 40283.2 74.4222 -954106 2.96482e+07 + 18.49 40264.7 74.3738 -953482 2.96244e+07 + 18.51 40246 74.3246 -952858 2.96007e+07 + 18.53 40227.1 74.2747 -952234 2.9577e+07 + 18.55 40208.1 74.2239 -951611 2.95534e+07 + 18.57 40188.8 74.1725 -950988 2.95298e+07 + 18.59 40169.3 74.1202 -950365 2.95062e+07 + 18.61 40149.7 74.0672 -949742 2.94827e+07 + 18.63 40129.8 74.0134 -949119 2.94593e+07 + 18.65 40109.8 73.9589 -948496 2.94359e+07 + 18.67 40089.5 73.9036 -947873 2.94125e+07 + 18.69 40069 73.8475 -947250 2.93892e+07 + 18.71 40048.4 73.7906 -946627 2.93659e+07 + 18.73 40027.5 73.733 -946003 2.93426e+07 + 18.75 40006.4 73.6746 -945380 2.93194e+07 + 18.77 39985.1 73.6155 -944756 2.92962e+07 + 18.79 39963.7 73.5556 -944132 2.9273e+07 + 18.81 39942 73.4949 -943508 2.92499e+07 + 18.83 39920.1 73.4334 -942884 2.92268e+07 + 18.85 39897.9 73.3712 -942259 2.92037e+07 + 18.87 39875.6 73.3082 -941634 2.91807e+07 + 18.89 39853.1 73.2445 -941008 2.91577e+07 + 18.91 39830.3 73.18 -940382 2.91347e+07 + 18.93 39807.4 73.1147 -939756 2.91117e+07 + 18.95 39784.2 73.0487 -939129 2.90888e+07 + 18.97 39760.8 72.9819 -938502 2.90659e+07 + 18.99 39737.2 72.9144 -937874 2.9043e+07 + 19.01 39713.4 72.8461 -937246 2.90201e+07 + 19.03 39689.4 72.7771 -936617 2.89973e+07 + 19.05 39665.1 72.7073 -935988 2.89745e+07 + 19.07 39640.7 72.6368 -935358 2.89517e+07 + 19.09 39616 72.5655 -934728 2.8929e+07 + 19.11 39591.1 72.4935 -934097 2.89062e+07 + 19.13 39566 72.4207 -933465 2.88835e+07 + 19.15 39540.7 72.3472 -932833 2.88608e+07 + 19.17 39515.1 72.273 -932200 2.88381e+07 + 19.19 39489.4 72.198 -931567 2.88155e+07 + 19.21 39463.4 72.1223 -930933 2.87928e+07 + 19.23 39437.2 72.0458 -930298 2.87702e+07 + 19.25 39410.8 71.9687 -929663 2.87476e+07 + 19.27 39384.2 71.8908 -929026 2.8725e+07 + 19.29 39357.4 71.8122 -928389 2.87024e+07 + 19.31 39330.3 71.7328 -927752 2.86799e+07 + 19.33 39303.1 71.6528 -927114 2.86574e+07 + 19.35 39275.6 71.572 -926475 2.86349e+07 + 19.37 39247.9 71.4906 -925835 2.86124e+07 + 19.39 39220 71.4084 -925194 2.85899e+07 + 19.41 39191.9 71.3255 -924553 2.85674e+07 + 19.43 39163.6 71.242 -923911 2.8545e+07 + 19.45 39135 71.1577 -923269 2.85226e+07 + 19.47 39106.3 71.0728 -922625 2.85002e+07 + 19.49 39077.3 70.9871 -921981 2.84778e+07 + 19.51 39048.1 70.9008 -921336 2.84554e+07 + 19.53 39018.8 70.8138 -920690 2.84331e+07 + 19.55 38989.2 70.7262 -920044 2.84107e+07 + 19.57 38959.4 70.6378 -919397 2.83884e+07 + 19.59 38929.3 70.5488 -918749 2.83661e+07 + 19.61 38899.1 70.4591 -918100 2.83438e+07 + 19.63 38868.7 70.3688 -917450 2.83216e+07 + 19.65 38838.1 70.2778 -916800 2.82993e+07 + 19.67 38807.2 70.1862 -916149 2.82771e+07 + 19.69 38776.2 70.0939 -915497 2.82549e+07 + 19.71 38744.9 70.001 -914845 2.82327e+07 + 19.73 38713.5 69.9075 -914191 2.82105e+07 + 19.75 38681.8 69.8133 -913537 2.81883e+07 + 19.77 38649.9 69.7185 -912882 2.81662e+07 + 19.79 38617.9 69.6231 -912227 2.81441e+07 + 19.81 38585.6 69.527 -911571 2.8122e+07 + 19.83 38553.2 69.4304 -910913 2.80999e+07 + 19.85 38520.5 69.3331 -910256 2.80778e+07 + 19.87 38487.6 69.2352 -909597 2.80558e+07 + 19.89 38454.6 69.1368 -908938 2.80337e+07 + 19.91 38421.3 69.0377 -908278 2.80117e+07 + 19.93 38387.9 68.9381 -907617 2.79897e+07 + 19.95 38354.3 68.8379 -906955 2.79678e+07 + 19.97 38320.4 68.7371 -906293 2.79458e+07 + 19.99 38286.4 68.6358 -905630 2.79239e+07 diff --git a/tests/integrate/186_PW_SKG_10D10S/result.ref b/tests/integrate/186_PW_SKG_10D10S/result.ref index c726cddd7b..06f597369b 100644 --- a/tests/integrate/186_PW_SKG_10D10S/result.ref +++ b/tests/integrate/186_PW_SKG_10D10S/result.ref @@ -2,4 +2,5 @@ CompareH_Failed 0 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref 2.5519 +totaltimeref 58.0934 +4.88 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt b/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt index 586485603c..35f7ed2337 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt +++ b/tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 353938 584.571 -6.92778e+06 1.90978e+08 - 0.03 353935 584.563 -6.92774e+06 1.90977e+08 - 0.05 353929 584.549 -6.92768e+06 1.90976e+08 - 0.07 353920 584.527 -6.92757e+06 1.90973e+08 - 0.09 353908 584.498 -6.92744e+06 1.90969e+08 - 0.11 353893 584.461 -6.92727e+06 1.90965e+08 - 0.13 353875 584.417 -6.92706e+06 1.9096e+08 - 0.15 353853 584.366 -6.92682e+06 1.90954e+08 - 0.17 353829 584.308 -6.92655e+06 1.90947e+08 - 0.19 353802 584.242 -6.92624e+06 1.90939e+08 - 0.21 353772 584.169 -6.92589e+06 1.9093e+08 - 0.23 353738 584.089 -6.92552e+06 1.90921e+08 - 0.25 353702 584.002 -6.92511e+06 1.9091e+08 - 0.27 353663 583.907 -6.92466e+06 1.90899e+08 - 0.29 353620 583.805 -6.92418e+06 1.90887e+08 - 0.31 353575 583.696 -6.92367e+06 1.90873e+08 - 0.33 353526 583.579 -6.92312e+06 1.90859e+08 - 0.35 353475 583.455 -6.92253e+06 1.90845e+08 - 0.37 353421 583.324 -6.92192e+06 1.90829e+08 - 0.39 353363 583.186 -6.92126e+06 1.90812e+08 - 0.41 353303 583.04 -6.92058e+06 1.90795e+08 - 0.43 353239 582.888 -6.91986e+06 1.90777e+08 - 0.45 353173 582.728 -6.9191e+06 1.90757e+08 - 0.47 353103 582.56 -6.91831e+06 1.90737e+08 - 0.49 353030 582.386 -6.91749e+06 1.90716e+08 - 0.51 352955 582.204 -6.91663e+06 1.90694e+08 - 0.53 352876 582.015 -6.91574e+06 1.90672e+08 - 0.55 352795 581.819 -6.91481e+06 1.90648e+08 - 0.57 352710 581.616 -6.91385e+06 1.90624e+08 - 0.59 352623 581.406 -6.91285e+06 1.90598e+08 - 0.61 352532 581.188 -6.91182e+06 1.90572e+08 - 0.63 352438 580.964 -6.91076e+06 1.90545e+08 - 0.65 352342 580.732 -6.90966e+06 1.90517e+08 - 0.67 352242 580.493 -6.90852e+06 1.90488e+08 - 0.69 352139 580.247 -6.90735e+06 1.90459e+08 - 0.71 352034 579.994 -6.90615e+06 1.90428e+08 - 0.73 351925 579.733 -6.90491e+06 1.90397e+08 - 0.75 351814 579.466 -6.90364e+06 1.90364e+08 - 0.77 351699 579.191 -6.90233e+06 1.90331e+08 - 0.79 351582 578.91 -6.90099e+06 1.90297e+08 - 0.81 351461 578.621 -6.89961e+06 1.90262e+08 - 0.83 351337 578.326 -6.8982e+06 1.90226e+08 - 0.85 351211 578.023 -6.89675e+06 1.90189e+08 - 0.87 351081 577.713 -6.89527e+06 1.90152e+08 - 0.89 350949 577.397 -6.89375e+06 1.90113e+08 - 0.91 350814 577.073 -6.8922e+06 1.90074e+08 - 0.93 350675 576.742 -6.89061e+06 1.90034e+08 - 0.95 350534 576.405 -6.88899e+06 1.89993e+08 - 0.97 350389 576.06 -6.88733e+06 1.89951e+08 - 0.99 350242 575.709 -6.88564e+06 1.89908e+08 - 1.01 350092 575.35 -6.88391e+06 1.89864e+08 - 1.03 349939 574.985 -6.88215e+06 1.89819e+08 - 1.05 349783 574.613 -6.88036e+06 1.89774e+08 - 1.07 349623 574.234 -6.87852e+06 1.89727e+08 - 1.09 349461 573.848 -6.87666e+06 1.8968e+08 - 1.11 349296 573.455 -6.87475e+06 1.89632e+08 - 1.13 349128 573.055 -6.87282e+06 1.89583e+08 - 1.15 348957 572.649 -6.87084e+06 1.89533e+08 - 1.17 348784 572.236 -6.86883e+06 1.89482e+08 - 1.19 348607 571.816 -6.86679e+06 1.8943e+08 - 1.21 348427 571.389 -6.86471e+06 1.89378e+08 - 1.23 348244 570.956 -6.8626e+06 1.89324e+08 - 1.25 348059 570.516 -6.86045e+06 1.8927e+08 - 1.27 347870 570.069 -6.85826e+06 1.89215e+08 - 1.29 347679 569.615 -6.85604e+06 1.89158e+08 - 1.31 347485 569.155 -6.85378e+06 1.89101e+08 - 1.33 347288 568.688 -6.85149e+06 1.89043e+08 - 1.35 347087 568.215 -6.84916e+06 1.88985e+08 - 1.37 346884 567.735 -6.8468e+06 1.88925e+08 - 1.39 346679 567.248 -6.8444e+06 1.88864e+08 - 1.41 346470 566.755 -6.84197e+06 1.88803e+08 - 1.43 346258 566.255 -6.8395e+06 1.88741e+08 - 1.45 346043 565.749 -6.83699e+06 1.88677e+08 - 1.47 345826 565.236 -6.83445e+06 1.88613e+08 - 1.49 345606 564.717 -6.83187e+06 1.88548e+08 - 1.51 345382 564.191 -6.82925e+06 1.88482e+08 - 1.53 345156 563.659 -6.8266e+06 1.88415e+08 - 1.55 344927 563.12 -6.82392e+06 1.88348e+08 - 1.57 344696 562.575 -6.82119e+06 1.88279e+08 - 1.59 344461 562.024 -6.81843e+06 1.8821e+08 - 1.61 344223 561.466 -6.81564e+06 1.88139e+08 - 1.63 343983 560.902 -6.81281e+06 1.88068e+08 - 1.65 343740 560.332 -6.80994e+06 1.87996e+08 - 1.67 343494 559.755 -6.80704e+06 1.87923e+08 - 1.69 343245 559.172 -6.8041e+06 1.87849e+08 - 1.71 342993 558.583 -6.80112e+06 1.87774e+08 - 1.73 342738 557.988 -6.79811e+06 1.87698e+08 - 1.75 342481 557.387 -6.79506e+06 1.87621e+08 - 1.77 342221 556.779 -6.79197e+06 1.87544e+08 - 1.79 341958 556.165 -6.78885e+06 1.87465e+08 - 1.81 341692 555.546 -6.78569e+06 1.87386e+08 - 1.83 341423 554.92 -6.78249e+06 1.87305e+08 - 1.85 341152 554.288 -6.77926e+06 1.87224e+08 - 1.87 340878 553.65 -6.77599e+06 1.87142e+08 - 1.89 340601 553.006 -6.77268e+06 1.87059e+08 - 1.91 340321 552.356 -6.76934e+06 1.86975e+08 - 1.93 340038 551.7 -6.76596e+06 1.8689e+08 - 1.95 339753 551.038 -6.76254e+06 1.86805e+08 - 1.97 339465 550.37 -6.75908e+06 1.86718e+08 - 1.99 339174 549.697 -6.75559e+06 1.86631e+08 - 2.01 338880 549.017 -6.75206e+06 1.86542e+08 - 2.03 338584 548.332 -6.7485e+06 1.86453e+08 - 2.05 338285 547.641 -6.74489e+06 1.86362e+08 - 2.07 337983 546.944 -6.74125e+06 1.86271e+08 - 2.09 337678 546.241 -6.73757e+06 1.86179e+08 - 2.11 337371 545.533 -6.73386e+06 1.86086e+08 - 2.13 337061 544.819 -6.7301e+06 1.85992e+08 - 2.15 336748 544.099 -6.72631e+06 1.85897e+08 - 2.17 336433 543.374 -6.72249e+06 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42393.1 53.4629 -1.19378e+06 3.86813e+07 + 19.91 42439.8 53.4782 -1.19457e+06 3.869e+07 + 19.93 42486.3 53.4932 -1.19535e+06 3.86986e+07 + 19.95 42532.6 53.5079 -1.19613e+06 3.87072e+07 + 19.97 42578.7 53.5223 -1.1969e+06 3.87157e+07 + 19.99 42624.6 53.5365 -1.19768e+06 3.87242e+07 diff --git a/tests/integrate/186_PW_SNLKG_10D10S/result.ref b/tests/integrate/186_PW_SNLKG_10D10S/result.ref index 378675cedc..b4124045ef 100644 --- a/tests/integrate/186_PW_SNLKG_10D10S/result.ref +++ b/tests/integrate/186_PW_SNLKG_10D10S/result.ref @@ -1,7 +1,8 @@ -etotref -150.459709860948 -etotperatomref -150.4597098609 +etotref -150.4782967068114 +etotperatomref -150.4782967068 CompareH_Failed 0 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref 3.5567 +totaltimeref 57.8981 +5.91 diff --git a/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr index e16613a5df..a552d4f600 100644 --- a/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr +++ b/tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr @@ -1,375 +1,375 @@ STEP: 0 Matrix Dimension of DM(R): 34 Matrix number of DM(R): 93 --3 1 1 496 - -4.46730500e-01 2.90265885e-01 -6.65919095e-02 3.20736205e-02 -2.50681311e-01 -2.31073552e-01 -2.31073552e-01 2.31073552e-01 4.55715201e-02 9.09946312e-02 9.09946312e-02 -9.09946312e-02 2.90265885e-01 -7.77208948e-02 3.49623849e-02 -1.81562170e-02 1.29637869e-01 1.70706534e-01 1.70706534e-01 -1.70706534e-01 -4.68039666e-02 -8.78615395e-02 -8.78615395e-02 8.78615395e-02 -6.65919095e-02 3.49623849e-02 -8.97965282e-03 4.90391018e-03 -3.43603397e-02 -3.47760262e-02 -3.47760262e-02 3.47760262e-02 8.11017653e-03 1.51409429e-02 1.51409429e-02 -1.51409429e-02 3.20736205e-02 -1.81562170e-02 4.90391018e-03 -2.40214415e-03 1.90677593e-02 2.20810865e-02 2.20810865e-02 -2.20810865e-02 -5.48328334e-03 -1.08124682e-02 -1.08124682e-02 1.08124682e-02 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3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 0 1 2 3 10 11 12 14 15 16 17 19 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 1 2 3 10 15 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 10 15 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 6 8 9 21 22 23 25 26 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 - 0 12 24 36 48 66 86 106 124 144 164 170 180 190 190 200 206 216 226 226 236 254 274 294 308 326 346 366 384 404 424 438 456 476 496 --2 -1 1 496 - 1.46471486e+00 2.54883877e-01 1.24590418e-01 -9.35884290e-03 -2.50681311e-01 2.31073552e-01 2.31073552e-01 -2.31073552e-01 4.55715201e-02 -9.09946312e-02 -9.09946312e-02 9.09946312e-02 2.54883877e-01 1.70428957e+00 -9.34218553e-02 1.65342489e-01 1.29637869e-01 -1.70706534e-01 -1.70706534e-01 1.70706534e-01 -4.68039666e-02 8.78615395e-02 8.78615395e-02 -8.78615395e-02 1.24590418e-01 -9.34218553e-02 1.88920782e-02 -1.20468125e-02 -3.43603397e-02 3.47760262e-02 3.47760262e-02 -3.47760262e-02 8.11017653e-03 -1.51409429e-02 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-1.50037001e-01 1.46075945e-01 -1.45949895e-01 8.49151503e-03 4.96123762e-03 5.01287669e-03 2.09120600e-06 2.20334385e-02 -6.44387255e-03 6.50712338e-03 6.86525306e-04 1.14201355e-02 1.57158185e-02 3.80846317e-03 -3.90840983e-03 -3.83024713e-03 1.84466621e-01 1.12926204e-01 1.12764070e-01 -9.58226514e-06 1.50037001e-01 -1.45949895e-01 1.46032364e-01 -8.49151503e-03 -5.01287669e-03 -5.07209087e-03 2.09120600e-06 -2.20334385e-02 6.50712338e-03 -6.54482212e-03 -9.95025055e-03 -1.00868915e-02 -1.00868915e-02 -5.49674329e-05 2.91222329e-04 2.91222329e-04 -1.03892627e-02 -6.29096583e-03 -6.29096583e-03 1.08939449e-04 -8.58346559e-03 8.49151503e-03 -8.49151503e-03 8.93048650e-04 1.37774951e-04 1.37774951e-04 1.66332533e-05 1.21596738e-03 -2.58595459e-04 2.58595459e-04 7.88241731e-03 1.36376505e-02 -4.47145138e-03 -1.92416159e-04 5.45613510e-05 1.64256895e-04 -6.47988162e-03 -3.88190046e-03 -4.07789392e-03 -1.23324095e-04 -5.25627773e-03 4.96123762e-03 -5.01287669e-03 1.37774951e-04 3.65119122e-04 1.58824815e-04 2.69138959e-05 7.44624905e-04 -4.60395037e-04 1.50120025e-04 7.88241731e-03 -4.47145138e-03 3.94419980e-03 -1.92416159e-04 1.64256895e-04 1.85323508e-05 -6.47988162e-03 -4.07789392e-03 -3.81995731e-03 1.23324095e-04 -5.25627773e-03 5.01287669e-03 -5.07209087e-03 1.37774951e-04 1.58824815e-04 3.62362506e-04 -2.69138959e-05 7.44624905e-04 -1.50120025e-04 4.27700973e-04 2.71836897e-03 2.15728427e-03 -2.15728427e-03 1.91358149e-05 -1.78094826e-05 1.78094826e-05 1.64711870e-05 2.30094432e-05 -2.30094432e-05 2.44832448e-05 2.09120600e-06 2.09120600e-06 1.66332533e-05 2.69138959e-05 -2.69138959e-05 1.81826946e-05 -4.16848167e-05 -4.16848167e-05 -6.96401205e-03 6.96401205e-03 6.96401205e-03 -5.76134452e-04 5.76134452e-04 5.76134452e-04 -2.78703402e-02 -1.70670281e-02 -1.70670281e-02 -3.91967293e-02 2.20334385e-02 -2.20334385e-02 1.21596738e-03 7.44624905e-04 7.44624905e-04 4.88351268e-03 -9.61306618e-04 9.61306618e-04 -6.65332653e-03 -1.76061311e-02 9.29544937e-03 2.19325430e-04 -7.04384012e-05 -2.41137503e-04 8.34518149e-03 4.96123762e-03 5.25183836e-03 1.91006991e-04 6.78582537e-03 -6.44387255e-03 6.50712338e-03 -2.58595459e-04 -4.60395037e-04 -1.50120025e-04 -4.16848167e-05 -9.61306618e-04 6.02866097e-04 -1.34231757e-04 6.65332653e-03 -9.29544937e-03 9.53101798e-03 -2.19325430e-04 2.41137503e-04 5.51738169e-05 -8.34518149e-03 -5.25183836e-03 -4.97962260e-03 1.91006991e-04 -6.78582537e-03 6.50712338e-03 -6.54482212e-03 2.58595459e-04 1.50120025e-04 4.27700973e-04 -4.16848167e-05 9.61306618e-04 -1.34231757e-04 5.48868839e-04 + 0 1 2 3 10 11 12 13 14 15 16 17 18 19 0 1 2 3 10 11 12 13 14 15 16 17 18 19 0 1 2 3 10 11 12 13 14 15 16 17 18 19 0 1 2 3 10 11 12 13 14 15 16 17 18 19 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0 1 2 3 10 13 15 18 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 10 13 15 18 0 1 2 3 11 12 14 16 17 19 0 1 2 3 10 13 15 18 0 1 2 3 11 12 14 16 17 19 0 1 2 3 11 12 14 16 17 19 0 1 2 3 10 13 15 18 0 1 2 3 11 12 14 16 17 19 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 25 26 27 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 25 26 27 28 29 30 32 33 4 5 6 7 8 9 20 21 22 24 25 26 27 28 29 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 29 30 31 32 33 + 0 14 28 42 56 76 96 116 136 156 176 184 194 204 212 222 230 240 250 258 268 288 308 328 346 364 384 404 424 444 464 482 500 520 540 diff --git a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref index 1a04d62bff..25e01252df 100644 --- a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref +++ b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref @@ -11,37 +11,37 @@ s 2 0.0429 0.0280 s 3 -0.0006 -0.0001 -0.0007 -0.0005 SUM OVER M+Zeta 1.4674 1.2884 2.7559 0.1790 -pz 0 0.9973 0.9967 1.9940 0.0006 -px 0 0.9973 0.9967 1.9939 0.0006 +pz 0 0.9973 0.9967 1.9939 0.0006 +px 0 0.9973 0.9967 1.9940 0.0006 py 0 0.9974 0.9969 1.9943 0.0005 SUM OVER M 2.9920 2.9903 5.9823 0.0017 -pz 1 0.1952 0.1501 0.3453 0.0452 -px 1 0.0226 0.0112 0.0339 0.0114 +pz 1 0.0226 0.0112 0.0339 0.0114 +px 1 0.1952 0.1501 0.3453 0.0452 py 1 0.0868 0.0648 0.1517 0.0220 SUM OVER M 0.3047 0.2261 0.5308 0.0786 SUM OVER M+Zeta 3.2966 3.2164 6.5131 0.0802 -dz^2 0 0.9850 0.1031 1.0882 0.8819 +dz^2 0 0.9864 0.3257 1.3121 0.6607 dxz 0 0.9230 0.5289 1.4519 0.3941 -dyz 0 0.9136 0.7509 1.6644 0.1627 -dx^2-y^2 0 0.9868 0.3838 1.3705 0.6030 -dxy 0 0.9241 0.2052 1.1293 0.7188 +dyz 0 0.9241 0.2052 1.1293 0.7188 +dx^2-y^2 0 0.9854 0.1612 1.1466 0.8242 +dxy 0 0.9136 0.7509 1.6644 0.1627 SUM OVER M 4.7324 1.9719 6.7043 2.7605 -dz^2 1 0.0063 0.0060 0.0123 0.0003 +dz^2 1 0.0003 0.0018 0.0021 -0.0014 dxz 1 0.0032 0.0022 0.0054 0.0009 -dyz 1 -0.0066 -0.0052 -0.0117 -0.0014 -dx^2-y^2 1 0.0001 0.0005 0.0005 -0.0004 -dxy 1 0.0051 0.0039 0.0091 0.0012 +dyz 1 0.0051 0.0039 0.0091 0.0012 +dx^2-y^2 1 0.0060 0.0047 0.0107 0.0013 +dxy 1 -0.0066 -0.0052 -0.0117 -0.0014 SUM OVER M 0.0081 0.0075 0.0156 0.0006 SUM OVER M+Zeta 4.7405 1.9794 6.7199 2.7612 -fz^3 0 0.0002 0.0000 0.0002 0.0002 -fxz^2 0 0.0001 0.0000 0.0001 0.0000 -fyz^2 0 0.0004 0.0003 0.0007 0.0001 -fzx^2-zy^2 0 0.0035 0.0017 0.0052 0.0019 +fz^3 0 0.0010 0.0006 0.0016 0.0004 +fxz^2 0 0.0022 0.0010 0.0032 0.0012 +fyz^2 0 0.0012 0.0008 0.0020 0.0004 +fzx^2-zy^2 0 0.0003 0.0002 0.0004 0.0001 fxyz 0 0.0002 0.0006 0.0008 -0.0004 -fx^3-3*xy^2 0 0.0012 0.0007 0.0019 0.0005 -f3yx^2-y^3 0 0.0013 0.0008 0.0022 0.0005 +fx^3-3*xy^2 0 0.0015 0.0007 0.0022 0.0008 +f3yx^2-y^3 0 0.0005 0.0003 0.0008 0.0002 SUM OVER M 0.0070 0.0042 0.0112 0.0028 SUM OVER M+Zeta 0.0070 0.0042 0.0112 0.0028 @@ -58,37 +58,37 @@ s 2 0.0280 0.0429 s 3 -0.0001 -0.0006 -0.0007 0.0005 SUM OVER M+Zeta 1.2884 1.4674 2.7559 -0.1790 -pz 0 0.9967 0.9973 1.9940 -0.0006 -px 0 0.9967 0.9973 1.9939 -0.0006 +pz 0 0.9967 0.9973 1.9939 -0.0006 +px 0 0.9967 0.9973 1.9940 -0.0006 py 0 0.9969 0.9974 1.9943 -0.0005 SUM OVER M 2.9903 2.9920 5.9823 -0.0017 -pz 1 0.1501 0.1952 0.3453 -0.0452 -px 1 0.0112 0.0226 0.0339 -0.0114 +pz 1 0.0112 0.0226 0.0339 -0.0114 +px 1 0.1501 0.1952 0.3453 -0.0452 py 1 0.0648 0.0868 0.1517 -0.0220 SUM OVER M 0.2261 0.3047 0.5308 -0.0786 SUM OVER M+Zeta 3.2164 3.2966 6.5131 -0.0802 -dz^2 0 0.1031 0.9850 1.0882 -0.8819 +dz^2 0 0.3257 0.9864 1.3121 -0.6607 dxz 0 0.5289 0.9230 1.4519 -0.3941 -dyz 0 0.7509 0.9136 1.6644 -0.1627 -dx^2-y^2 0 0.3838 0.9868 1.3705 -0.6030 -dxy 0 0.2052 0.9241 1.1293 -0.7188 +dyz 0 0.2052 0.9241 1.1293 -0.7188 +dx^2-y^2 0 0.1612 0.9854 1.1466 -0.8242 +dxy 0 0.7509 0.9136 1.6644 -0.1627 SUM OVER M 1.9719 4.7324 6.7043 -2.7605 -dz^2 1 0.0060 0.0063 0.0123 -0.0003 +dz^2 1 0.0018 0.0003 0.0021 0.0014 dxz 1 0.0022 0.0032 0.0054 -0.0009 -dyz 1 -0.0052 -0.0066 -0.0117 0.0014 -dx^2-y^2 1 0.0005 0.0001 0.0005 0.0004 -dxy 1 0.0039 0.0051 0.0091 -0.0012 +dyz 1 0.0039 0.0051 0.0091 -0.0012 +dx^2-y^2 1 0.0047 0.0060 0.0107 -0.0013 +dxy 1 -0.0052 -0.0066 -0.0117 0.0014 SUM OVER M 0.0075 0.0081 0.0156 -0.0006 SUM OVER M+Zeta 1.9794 4.7405 6.7199 -2.7612 -fz^3 0 0.0000 0.0002 0.0002 -0.0002 -fxz^2 0 0.0000 0.0001 0.0001 -0.0000 -fyz^2 0 0.0003 0.0004 0.0007 -0.0001 -fzx^2-zy^2 0 0.0017 0.0035 0.0052 -0.0019 +fz^3 0 0.0006 0.0010 0.0016 -0.0004 +fxz^2 0 0.0010 0.0022 0.0032 -0.0012 +fyz^2 0 0.0008 0.0012 0.0020 -0.0004 +fzx^2-zy^2 0 0.0002 0.0003 0.0004 -0.0001 fxyz 0 0.0006 0.0002 0.0008 0.0004 -fx^3-3*xy^2 0 0.0007 0.0012 0.0019 -0.0005 -f3yx^2-y^3 0 0.0008 0.0013 0.0022 -0.0005 +fx^3-3*xy^2 0 0.0007 0.0015 0.0022 -0.0008 +f3yx^2-y^3 0 0.0003 0.0005 0.0008 -0.0002 SUM OVER M 0.0042 0.0070 0.0112 -0.0028 SUM OVER M+Zeta 0.0042 0.0070 0.0112 -0.0028