/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_vs98_0/ |
H A D | metagga_li4h4_0_vs98_0.out | 1103 26 -0.536330 1 Li dxz 85 0.536348 5 Li dxz 1111 26 -0.673289 1 Li dxz 85 0.673299 5 Li dxz 1112 114 -0.673305 6 Li dxz 143 0.673306 7 Li dxz 1162 26 1.010174 1 Li dxz 114 -1.010137 6 Li dxz 1172 26 1.080427 1 Li dxz 114 -1.080417 6 Li dxz 2031 26 -0.524118 1 Li dxz 85 0.524139 5 Li dxz 2039 26 -0.683713 1 Li dxz 85 0.683727 5 Li dxz 2040 114 -0.683734 6 Li dxz 143 0.683733 7 Li dxz 2962 26 -0.593243 1 Li dxz 85 0.593301 5 Li dxz 2972 26 -0.627376 1 Li dxz 85 0.627400 5 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_vs98_0/ |
H A D | metagga_li4h4_0_vs98_0.out | 1103 26 -0.536330 1 Li dxz 85 0.536348 5 Li dxz 1111 26 -0.673289 1 Li dxz 85 0.673299 5 Li dxz 1112 114 -0.673305 6 Li dxz 143 0.673306 7 Li dxz 1162 26 1.010174 1 Li dxz 114 -1.010137 6 Li dxz 1172 26 1.080427 1 Li dxz 114 -1.080417 6 Li dxz 2031 26 -0.524118 1 Li dxz 85 0.524139 5 Li dxz 2039 26 -0.683713 1 Li dxz 85 0.683727 5 Li dxz 2040 114 -0.683734 6 Li dxz 143 0.683733 7 Li dxz 2962 26 -0.593243 1 Li dxz 85 0.593301 5 Li dxz 2972 26 -0.627376 1 Li dxz 85 0.627400 5 Li dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_tpss_0/ |
H A D | metagga_li4h4_0_tpss_0.out | 1106 26 0.851179 1 Li dxz 85 -0.851193 5 Li dxz 1107 114 0.851213 6 Li dxz 143 -0.851209 7 Li dxz 1150 26 -0.579899 1 Li dxz 114 0.579929 6 Li dxz 1160 26 -0.494313 1 Li dxz 114 0.494324 6 Li dxz 1170 85 0.606467 5 Li dxz 143 -0.606493 7 Li dxz 2089 26 -0.631921 1 Li dxz 85 0.631940 5 Li dxz 2090 114 -0.631930 6 Li dxz 143 0.631917 7 Li dxz 2099 26 -0.653857 1 Li dxz 85 0.653875 5 Li dxz 2100 114 -0.653869 6 Li dxz 143 0.653848 7 Li dxz 2141 26 0.538674 1 Li dxz 114 -0.538625 6 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_tpss_0/ |
H A D | metagga_li4h4_0_tpss_0.out | 1106 26 0.851179 1 Li dxz 85 -0.851193 5 Li dxz 1107 114 0.851213 6 Li dxz 143 -0.851209 7 Li dxz 1150 26 -0.579899 1 Li dxz 114 0.579929 6 Li dxz 1160 26 -0.494313 1 Li dxz 114 0.494324 6 Li dxz 1170 85 0.606467 5 Li dxz 143 -0.606493 7 Li dxz 2089 26 -0.631921 1 Li dxz 85 0.631940 5 Li dxz 2090 114 -0.631930 6 Li dxz 143 0.631917 7 Li dxz 2099 26 -0.653857 1 Li dxz 85 0.653875 5 Li dxz 2100 114 -0.653869 6 Li dxz 143 0.653848 7 Li dxz 2141 26 0.538674 1 Li dxz 114 -0.538625 6 Li dxz [all …]
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/dports/cad/opencascade/opencascade-7.6.0/tests/lowalgos/extcs/ |
H A D | circ_sph_inter | 78 regexp {XAxis :([-0-9.+eE]*), ([-0-9.+eE]*), ([-0-9.+eE]*)} [dump p] full dxx dxy dxz 80 circle c $xc $yc $zc $dxx $dxy $dxz $cir_radius
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/dports/graphics/opendx/dx-4.4.4/src/exec/libdx/ |
H A D | triangles.h | 118 dxz = (z1 == z2 && z1 == z3) ? 0.0 : d1*z1 + d2*z2 + d3*z3; $\ 250 dxz = d1*z1 + d2*z2 + d3*z3; $\ 539 z=z1+d*dxz; $\ 545 z+=dxz; $\ 550 z+=dxz; $\
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/dports/databases/grass7/grass-7.8.6/vector/v.vol.rst/ |
H A D | user3.c | 241 double wm, dx, dy, dz, dxx, dyy, dxy, dxz, dyz, dzz, h, bmgd1, in COGRR1() local 442 dxz = 0.; in COGRR1() 490 dxz = dxz + bmgd2 * xx * wz1[m] + bmgd1 * xx * wz1[m]; in COGRR1() 538 adxz[l] = dxz; in COGRR1()
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h-doublet/ |
H A D | h-doublet.out | 382 16 1.704433 1 H dyz 14 -0.268537 1 H dxz 388 13 1.716168 1 H dxy 14 0.167296 1 H dxz 394 14 1.591243 1 H dxz 15 -0.321802 1 H dyy 464 14 -0.347243 1 H dxz 470 14 1.254860 1 H dxz 13 1.051387 1 H dxy 477 13 1.261968 1 H dxy 14 -0.975018 1 H dxz
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h-doublet/ |
H A D | h-doublet.out | 382 16 1.704433 1 H dyz 14 -0.268537 1 H dxz 388 13 1.716168 1 H dxy 14 0.167296 1 H dxz 394 14 1.591243 1 H dxz 15 -0.321802 1 H dyy 464 14 -0.347243 1 H dxz 470 14 1.254860 1 H dxz 13 1.051387 1 H dxy 477 13 1.261968 1 H dxy 14 -0.975018 1 H dxz
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/dports/science/siesta/siesta-4.1.5/Tests/Reference/ |
H A D | fe_noncol_spiral.out | 513 1 6 3dxz 1.36265 0.08134 0.081 0.001 0.000 518 1 11 3dxz -0.00723 0.01876 0.019 0.000 -0.000 530 2 6 3dxz 1.36269 0.08133 0.081 0.000 0.000 535 2 11 3dxz -0.00722 0.01876 0.019 -0.000 0.000 547 3 6 3dxz 1.36264 0.08139 0.081 0.000 -0.000 552 3 11 3dxz -0.00722 0.01876 0.019 0.000 0.000
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m08hx_m08hx/ |
H A D | metagga_li4h4_0_m08hx_m08hx.out | 1118 26 -0.526849 1 Li dxz 85 0.526865 5 Li dxz 1126 26 -0.782475 1 Li dxz 85 0.782492 5 Li dxz 1127 114 -0.782526 6 Li dxz 143 0.782521 7 Li dxz 1138 26 -0.559117 1 Li dxz 114 0.559094 6 Li dxz 1148 26 -0.489897 1 Li dxz 114 0.489898 6 Li dxz 1158 85 0.595504 5 Li dxz 143 -0.595484 7 Li dxz 2135 26 -0.665453 1 Li dxz 85 0.665490 5 Li dxz 2136 114 -0.665493 6 Li dxz 143 0.665469 7 Li dxz 2145 26 -0.668582 1 Li dxz 85 0.668605 5 Li dxz 2146 114 -0.668663 6 Li dxz 143 0.668649 7 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m08hx_m08hx/ |
H A D | metagga_li4h4_0_m08hx_m08hx.out | 1118 26 -0.526849 1 Li dxz 85 0.526865 5 Li dxz 1126 26 -0.782475 1 Li dxz 85 0.782492 5 Li dxz 1127 114 -0.782526 6 Li dxz 143 0.782521 7 Li dxz 1138 26 -0.559117 1 Li dxz 114 0.559094 6 Li dxz 1148 26 -0.489897 1 Li dxz 114 0.489898 6 Li dxz 1158 85 0.595504 5 Li dxz 143 -0.595484 7 Li dxz 2135 26 -0.665453 1 Li dxz 85 0.665490 5 Li dxz 2136 114 -0.665493 6 Li dxz 143 0.665469 7 Li dxz 2145 26 -0.668582 1 Li dxz 85 0.668605 5 Li dxz 2146 114 -0.668663 6 Li dxz 143 0.668649 7 Li dxz [all …]
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/dports/science/openmx/openmx3.8/work/wf_example/ |
H A D | NC_CVO.dat | 168 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0 171 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_hcons/ |
H A D | h2o_hcons.out | 550 12 -0.074724 1 O dxz 11 -0.028677 1 O dxy 589 12 0.026141 1 O dxz 636 12 -0.310185 1 O dxz 10 0.159874 1 O dxx 643 12 0.982053 1 O dxz 6 -0.691521 1 O s 653 12 1.331999 1 O dxz 15 0.513975 1 O dzz 979 12 -0.082372 1 O dxz 10 0.033667 1 O dxx 1057 8 0.280651 1 O py 12 0.230993 1 O dxz 1063 6 0.978664 1 O s 12 -0.963275 1 O dxz 1074 12 0.092628 1 O dxz 15 0.037459 1 O dzz 1081 12 1.334592 1 O dxz 10 -0.546249 1 O dxx [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_hcons/ |
H A D | h2o_hcons.out | 550 12 -0.074724 1 O dxz 11 -0.028677 1 O dxy 589 12 0.026141 1 O dxz 636 12 -0.310185 1 O dxz 10 0.159874 1 O dxx 643 12 0.982053 1 O dxz 6 -0.691521 1 O s 653 12 1.331999 1 O dxz 15 0.513975 1 O dzz 979 12 -0.082372 1 O dxz 10 0.033667 1 O dxx 1057 8 0.280651 1 O py 12 0.230993 1 O dxz 1063 6 0.978664 1 O s 12 -0.963275 1 O dxz 1074 12 0.092628 1 O dxz 15 0.037459 1 O dzz 1081 12 1.334592 1 O dxz 10 -0.546249 1 O dxx [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/libxc_li2freq/ |
H A D | libxc_li2freq.out | 797 20 0.831043 1 Li dxz 43 -0.831043 2 Li dxz 808 20 0.713934 1 Li dxz 43 -0.713934 2 Li dxz 903 20 1.404647 1 Li dxz 43 1.404647 2 Li dxz 914 20 -0.632381 1 Li dxz 43 -0.632381 2 Li dxz 1550 20 0.891164 1 Li dxz 43 -0.891164 2 Li dxz 1561 20 0.637595 1 Li dxz 43 -0.637595 2 Li dxz 1657 20 -0.572561 1 Li dxz 43 -0.572561 2 Li dxz 1666 20 1.428649 1 Li dxz 43 1.428649 2 Li dxz 2393 20 1.097129 1 Li dxz 43 -1.097129 2 Li dxz 2489 20 1.508684 1 Li dxz 43 1.508684 2 Li dxz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_pkzb_pkzb/ |
H A D | metagga_li4h4_0_pkzb_pkzb.out | 1113 26 0.897776 1 Li dxz 85 -0.897790 5 Li dxz 1114 114 0.897806 6 Li dxz 143 -0.897804 7 Li dxz 1157 26 -0.571602 1 Li dxz 114 0.571624 6 Li dxz 1167 26 -0.485221 1 Li dxz 114 0.485228 6 Li dxz 1177 85 0.592293 5 Li dxz 143 -0.592311 7 Li dxz 2096 26 -0.560149 1 Li dxz 85 0.560164 5 Li dxz 2104 26 -0.705991 1 Li dxz 85 0.706000 5 Li dxz 2105 114 -0.706023 6 Li dxz 143 0.706024 7 Li dxz 2146 26 -0.563412 1 Li dxz 114 0.563440 6 Li dxz 2166 85 0.600689 5 Li dxz 143 -0.600707 7 Li dxz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_pkzb_pkzb/ |
H A D | metagga_li4h4_0_pkzb_pkzb.out | 1113 26 0.897776 1 Li dxz 85 -0.897790 5 Li dxz 1114 114 0.897806 6 Li dxz 143 -0.897804 7 Li dxz 1157 26 -0.571602 1 Li dxz 114 0.571624 6 Li dxz 1167 26 -0.485221 1 Li dxz 114 0.485228 6 Li dxz 1177 85 0.592293 5 Li dxz 143 -0.592311 7 Li dxz 2096 26 -0.560149 1 Li dxz 85 0.560164 5 Li dxz 2104 26 -0.705991 1 Li dxz 85 0.706000 5 Li dxz 2105 114 -0.706023 6 Li dxz 143 0.706024 7 Li dxz 2146 26 -0.563412 1 Li dxz 114 0.563440 6 Li dxz 2166 85 0.600689 5 Li dxz 143 -0.600707 7 Li dxz [all …]
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/dports/science/openmx/openmx3.8/work/geoopt_example/ |
H A D | V2O5_EF.out | 2555 dxz 0 0.393672915 0.393672915 0.787345829 0.000000000 2579 dxz 0 0.393536669 0.393536669 0.787073337 0.000000000 2603 dxz 0 0.393536692 0.393536692 0.787073383 0.000000000 2627 dxz 0 0.393672934 0.393672934 0.787345868 0.000000000 2651 dxz 0 -0.006490001 -0.006490001 -0.012980001 0.000000000 2675 dxz 0 -0.006469397 -0.006469397 -0.012938794 0.000000000 2699 dxz 0 -0.006469396 -0.006469396 -0.012938791 0.000000000 2723 dxz 0 -0.006490005 -0.006490005 -0.012980010 0.000000000 2747 dxz 0 -0.003690144 -0.003690144 -0.007380287 0.000000000 2771 dxz 0 -0.003675136 -0.003675136 -0.007350272 0.000000000 [all …]
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H A D | V2O5_RF.out | 2706 dxz 0 0.393676571 0.393676571 0.787353143 0.000000000 2730 dxz 0 0.393534860 0.393534860 0.787069720 0.000000000 2754 dxz 0 0.393534855 0.393534855 0.787069709 0.000000000 2778 dxz 0 0.393676579 0.393676579 0.787353157 0.000000000 2802 dxz 0 -0.006489546 -0.006489546 -0.012979092 0.000000000 2826 dxz 0 -0.006468044 -0.006468044 -0.012936088 0.000000000 2850 dxz 0 -0.006468047 -0.006468047 -0.012936094 0.000000000 2874 dxz 0 -0.006489542 -0.006489542 -0.012979084 0.000000000 2898 dxz 0 -0.003691718 -0.003691718 -0.007383437 0.000000000 2922 dxz 0 -0.003672980 -0.003672980 -0.007345960 0.000000000 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch3radical_unrot_restart/ |
H A D | ch3radical_unrot_restart_1.out | 458 12 -0.030627 1 C dxz 524 12 0.092947 1 C dxz 10 -0.075995 1 C dxx 554 12 0.202560 1 C dxz 10 -0.148182 1 C dxx 579 12 1.431476 1 C dxz 10 0.487339 1 C dxx 602 12 1.105399 1 C dxz 10 -0.810685 1 C dxx 655 12 -0.042705 1 C dxz 721 12 0.089625 1 C dxz 10 -0.077287 1 C dxx 751 12 0.158193 1 C dxz 10 -0.150063 1 C dxx 776 12 1.395112 1 C dxz 10 0.512470 1 C dxx 802 12 1.157779 1 C dxz 10 -0.794574 1 C dxx
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H A D | ch3radical_unrot_restart_2.out | 446 12 -0.030627 1 C dxz 512 12 0.092947 1 C dxz 10 -0.075995 1 C dxx 542 12 0.202560 1 C dxz 10 -0.148182 1 C dxx 567 12 1.431476 1 C dxz 10 0.487339 1 C dxx 590 12 1.105399 1 C dxz 10 -0.810685 1 C dxx 643 12 -0.042705 1 C dxz 709 12 0.089625 1 C dxz 10 -0.077287 1 C dxx 739 12 0.158193 1 C dxz 10 -0.150063 1 C dxx 764 12 1.395112 1 C dxz 10 0.512470 1 C dxx 790 12 1.157779 1 C dxz 10 -0.794574 1 C dxx
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch3radical_unrot_restart/ |
H A D | ch3radical_unrot_restart_1.out | 458 12 -0.030627 1 C dxz 524 12 0.092947 1 C dxz 10 -0.075995 1 C dxx 554 12 0.202560 1 C dxz 10 -0.148182 1 C dxx 579 12 1.431476 1 C dxz 10 0.487339 1 C dxx 602 12 1.105399 1 C dxz 10 -0.810685 1 C dxx 655 12 -0.042705 1 C dxz 721 12 0.089625 1 C dxz 10 -0.077287 1 C dxx 751 12 0.158193 1 C dxz 10 -0.150063 1 C dxx 776 12 1.395112 1 C dxz 10 0.512470 1 C dxx 802 12 1.157779 1 C dxz 10 -0.794574 1 C dxx
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H A D | ch3radical_unrot_restart_2.out | 446 12 -0.030627 1 C dxz 512 12 0.092947 1 C dxz 10 -0.075995 1 C dxx 542 12 0.202560 1 C dxz 10 -0.148182 1 C dxx 567 12 1.431476 1 C dxz 10 0.487339 1 C dxx 590 12 1.105399 1 C dxz 10 -0.810685 1 C dxx 643 12 -0.042705 1 C dxz 709 12 0.089625 1 C dxz 10 -0.077287 1 C dxx 739 12 0.158193 1 C dxz 10 -0.150063 1 C dxx 764 12 1.395112 1 C dxz 10 0.512470 1 C dxx 790 12 1.157779 1 C dxz 10 -0.794574 1 C dxx
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/dports/science/wannier90/wannier90-3.1.0/doc/user_guide/ |
H A D | projections.tex | 190 \verb#Fe:sp3d2;dxy;dxz;dyz(u,d)[0,0,1]# 194 \verb#Fe:sp3d2;dxy;dxz;dyz(u,d)[1,0,0]# 198 \verb#Fe:sp3d2;dxy;dxz;dyz(u)# 202 \verb#Fe:sp3d2;dxy;dxz;dyz(u) #\\ 203 \verb#Fe:dxy;dxz;dyz(d)# 272 2 & 2 & \verb#dxz# &
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