| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m06_0/ |
| H A D | metagga_li4h4_0_m06_0.out | 1533 26 0.767722 1 Li dxz 85 -0.767744 5 Li dxz
1534 114 0.767761 6 Li dxz 143 -0.767755 7 Li dxz
1545 26 -0.498106 1 Li dxz 85 0.498119 5 Li dxz
1581 85 1.043841 5 Li dxz 143 -1.043814 7 Li dxz
1592 26 1.007746 1 Li dxz 114 -1.007717 6 Li dxz
1605 26 -0.663458 1 Li dxz 114 0.663422 6 Li dxz
1615 85 -2.540945 5 Li dxz 143 2.524358 7 Li dxz
1854 85 2.496085 5 Li dxz 143 -2.496019 7 Li dxz
1875 26 2.158850 1 Li dxz 114 -2.158738 6 Li dxz
2003 20 -0.464702 1 Li dxz 79 0.464703 5 Li dxz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/prop_mep_gcube/ |
| H A D | prop_mep_gcube.out | 513 7 0.068015 1 Na px 16 0.064741 1 Na dxz
544 22 0.060009 2 Cl px 16 -0.056626 1 Na dxz
594 35 -0.058902 2 Cl dxz 26 -0.044273 2 Cl px
595 16 -0.029785 1 Na dxz
624 16 1.212969 1 Na dxz 18 1.191652 1 Na dyz
626 35 -0.153750 2 Cl dxz 37 -0.151048 2 Cl dyz
634 18 -1.212969 1 Na dyz 16 1.191652 1 Na dxz
636 37 0.153750 2 Cl dyz 35 -0.151048 2 Cl dxz
665 16 -0.563796 1 Na dxz 31 0.426964 2 Cl py
667 35 0.191512 2 Cl dxz 18 -0.183398 1 Na dyz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/prop_mep_gcube/ |
| H A D | prop_mep_gcube.out | 513 7 0.068015 1 Na px 16 0.064741 1 Na dxz
544 22 0.060009 2 Cl px 16 -0.056626 1 Na dxz
594 35 -0.058902 2 Cl dxz 26 -0.044273 2 Cl px
595 16 -0.029785 1 Na dxz
624 16 1.212969 1 Na dxz 18 1.191652 1 Na dyz
626 35 -0.153750 2 Cl dxz 37 -0.151048 2 Cl dyz
634 18 -1.212969 1 Na dyz 16 1.191652 1 Na dxz
636 37 0.153750 2 Cl dyz 35 -0.151048 2 Cl dxz
665 16 -0.563796 1 Na dxz 31 0.426964 2 Cl py
667 35 0.191512 2 Cl dxz 18 -0.183398 1 Na dyz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4p/ |
| H A D | nwxc_ad_nwdft_4p.out | 1771 16 0.186187 1 P dxz
2520 16 0.452071 1 P dxz
2993 16 -0.642301 1 P dxz
3000 16 -0.562327 1 P dxz
3459 16 -0.407601 1 P dxz
3601 16 -0.502360 1 P dxz
4036 16 0.154234 1 P dxz
4057 16 0.461234 1 P dxz
4817 16 0.458467 1 P dxz
5243 16 0.229900 1 P dxz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4p/ |
| H A D | nwxc_ad_nwdft_4p.out | 1771 16 0.186187 1 P dxz
2520 16 0.452071 1 P dxz
2993 16 -0.642301 1 P dxz
3000 16 -0.562327 1 P dxz
3459 16 -0.407601 1 P dxz
3601 16 -0.502360 1 P dxz
4036 16 0.154234 1 P dxz
4057 16 0.461234 1 P dxz
4817 16 0.458467 1 P dxz
5243 16 0.229900 1 P dxz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/co_core/ |
| H A D | co_core.out | 626 106 0.273312 2 C fxzz 87 -0.256510 2 C dxz
627 15 -0.204913 1 O px 32 -0.177737 1 O dxz
654 67 -0.985760 2 C px 87 0.845572 2 C dxz
655 32 0.501717 1 O dxz 81 0.306970 2 C dxz
713 87 2.746327 2 C dxz 12 1.599893 1 O px
717 32 0.769663 1 O dxz 64 -0.673981 2 C px
733 67 4.328609 2 C px 87 -3.257097 2 C dxz
1116 32 0.545545 1 O dxz 81 0.354873 2 C dxz
2005 32 0.525152 1 O dxz 81 0.332339 2 C dxz
2598 32 0.640983 1 O dxz 81 0.401935 2 C dxz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/co_core/ |
| H A D | co_core.out | 626 106 0.273312 2 C fxzz 87 -0.256510 2 C dxz
627 15 -0.204913 1 O px 32 -0.177737 1 O dxz
654 67 -0.985760 2 C px 87 0.845572 2 C dxz
655 32 0.501717 1 O dxz 81 0.306970 2 C dxz
713 87 2.746327 2 C dxz 12 1.599893 1 O px
717 32 0.769663 1 O dxz 64 -0.673981 2 C px
733 67 4.328609 2 C px 87 -3.257097 2 C dxz
1116 32 0.545545 1 O dxz 81 0.354873 2 C dxz
2005 32 0.525152 1 O dxz 81 0.332339 2 C dxz
2598 32 0.640983 1 O dxz 81 0.401935 2 C dxz
[all …]
|
| /dports/biology/phyml/phyml-3.3.20200621/src/ |
| H A D | bionj.c | 60 phydbl dxy,dxz,dyz; in Finish() local
65 dxy = dxz = dyz = -1.; in Finish()
79 dxz = Dist(mat,x,z); in Finish()
112 nx->b[0]->l->v = .5*(dxy-dyz+dxz); in Finish()
113 ny->b[0]->l->v = .5*(dyz-dxz+dxy); in Finish()
114 nz->b[0]->l->v = .5*(dxz-dxy+dyz); in Finish()
|
| /dports/cad/opencascade/opencascade-7.6.0/tests/lowalgos/extcs/ |
| H A D | circ_sph_touch | 49 regexp {XAxis :([-0-9.+eE]*), ([-0-9.+eE]*), ([-0-9.+eE]*)} [dump c_rotated] full dxx dxy dxz
54 line translation_line $x0 $y0 $z0 $dxx $dxy $dxz
70 … translate c_touch $shift*$circ_radius*$dxx $shift*$circ_radius*$dxy $shift*$circ_radius*$dxz
|
| /dports/science/cdcl/dcl-5.4.8-C/src/grph2/uwpack/ |
| H A D | ruwgx.g | 20 real uxminz, uxmaxz, dxz, xpz[@MAXNGRID];
39 ret_val = uwblkx_1.uxminz + uwblkx_1.dxz * (*ix - 1);
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1ne/ |
| H A D | nwxc_ad_nwdft_1ne.out | 1825 12 -0.501151 1 Ne dxz
2095 12 -0.345979 1 Ne dxz
2629 12 -0.892198 1 Ne dxz
2884 12 -0.419995 1 Ne dxz
3149 12 0.516118 1 Ne dxz
3180 12 -0.203733 1 Ne dxz
3679 12 -0.762433 1 Ne dxz
3948 12 -0.289393 1 Ne dxz
4979 12 -0.268347 1 Ne dxz
5009 12 -0.194642 1 Ne dxz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1ne/ |
| H A D | nwxc_ad_nwdft_1ne.out | 1825 12 -0.501151 1 Ne dxz
2095 12 -0.345979 1 Ne dxz
2629 12 -0.892198 1 Ne dxz
2884 12 -0.419995 1 Ne dxz
3149 12 0.516118 1 Ne dxz
3180 12 -0.203733 1 Ne dxz
3679 12 -0.762433 1 Ne dxz
3948 12 -0.289393 1 Ne dxz
4979 12 -0.268347 1 Ne dxz
5009 12 -0.194642 1 Ne dxz
[all …]
|
| /dports/science/openmx/openmx3.8/work/wf_example/ |
| H A D | NC_CVO.out | 179 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0
182 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0
54563 dxz 0 0.378602006 0.350137323 0.728739329 0.028464683 44.9216 44.8419
54569 dxz 1 0.003829196 0.002850401 0.006679598 0.000978795 44.8993 44.7970
54602 dxz 0 0.052784570 0.052783597 0.105568167 0.000000973 52.9885 -57.5331
54714 dxz 0 0.000730054 38.2693 -26.2204
54720 dxz 1 0.000031234 66.1007 -71.6969
54749 dxz 0 0.000020315 39.6073 31.2455
54770 dxz 0 0.000005023 15.6738 146.2020
54791 dxz 0 0.000001952 144.7166 180.4512
[all …]
|
| H A D | NC_SVO.out | 184 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0
187 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0
54573 dxz 0 0.377215023 0.349230685 0.726445709 0.027984338 44.9159 44.8300
54579 dxz 1 0.001894231 0.000878307 0.002772538 0.001015925 44.8928 44.7835
54612 dxz 0 0.060614014 0.060610867 0.121224881 0.000003146 122.5877 243.1136
54724 dxz 0 0.000667225 38.6470 -27.7796
54730 dxz 1 0.000029700 67.4803 -72.9282
54759 dxz 0 0.000019086 39.8342 32.0059
54780 dxz 0 0.000004751 16.2809 145.5369
54801 dxz 0 0.000001902 144.7206 180.9537
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m06_m06/ |
| H A D | metagga_li4h4_0_m06_m06.out | 1551 26 -0.757394 1 Li dxz 85 0.757460 5 Li dxz
1552 114 -0.757457 6 Li dxz 143 0.757419 7 Li dxz
1563 26 -0.513890 1 Li dxz 85 0.513921 5 Li dxz
1603 85 0.599872 5 Li dxz 143 -0.599882 7 Li dxz
1613 26 -0.532241 1 Li dxz 114 0.532275 6 Li dxz
1623 26 -0.565021 1 Li dxz 114 0.565030 6 Li dxz
1633 85 2.749081 5 Li dxz 143 -2.747799 7 Li dxz
1653 26 2.722966 1 Li dxz 114 -2.720799 6 Li dxz
1873 85 2.320553 5 Li dxz 143 -2.320515 7 Li dxz
1882 26 1.923575 1 Li dxz 114 -1.923525 6 Li dxz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m06_m06/ |
| H A D | metagga_li4h4_0_m06_m06.out | 1551 26 -0.757394 1 Li dxz 85 0.757460 5 Li dxz
1552 114 -0.757457 6 Li dxz 143 0.757419 7 Li dxz
1563 26 -0.513890 1 Li dxz 85 0.513921 5 Li dxz
1603 85 0.599872 5 Li dxz 143 -0.599882 7 Li dxz
1613 26 -0.532241 1 Li dxz 114 0.532275 6 Li dxz
1623 26 -0.565021 1 Li dxz 114 0.565030 6 Li dxz
1633 85 2.749081 5 Li dxz 143 -2.747799 7 Li dxz
1653 26 2.722966 1 Li dxz 114 -2.720799 6 Li dxz
1873 85 2.320553 5 Li dxz 143 -2.320515 7 Li dxz
1882 26 1.923575 1 Li dxz 114 -1.923525 6 Li dxz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4n/ |
| H A D | nwxc_nwdft_4n.out | 1641 12 -0.284462 1 N dxz
1773 12 0.222516 1 N dxz
3621 12 0.231488 1 N dxz
3757 12 -0.316471 1 N dxz
4238 12 -0.691341 1 N dxz
4253 12 -0.185861 1 N dxz
5118 12 -0.349194 1 N dxz
5126 12 -0.203767 1 N dxz
5216 12 -0.271317 1 N dxz
5597 12 0.226723 1 N dxz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4n/ |
| H A D | nwxc_nwdft_4n.out | 1641 12 -0.284462 1 N dxz
1773 12 0.222516 1 N dxz
3621 12 0.231488 1 N dxz
3757 12 -0.316471 1 N dxz
4238 12 -0.691341 1 N dxz
4253 12 -0.185861 1 N dxz
5118 12 -0.349194 1 N dxz
5126 12 -0.203767 1 N dxz
5216 12 -0.271317 1 N dxz
5597 12 0.226723 1 N dxz
[all …]
|
| /dports/graphics/mirtk/MIRTK-2.0.0-122-g38210fa/Modules/Transformation/src/ |
| H A D | BSplineFreeFormTransformation3D.cc | 1192 hx(0, 0) = dxx._x; hx(0, 1) = dxy._x; hx(0, 2) = dxz._x; in EvaluateHessian()
1194 hx(2, 0) = dxz._x; hx(2, 1) = dyz._x; hx(2, 2) = dzz._x; in EvaluateHessian()
1198 hy(0, 0) = dxx._y; hy(0, 1) = dxy._y; hy(0, 2) = dxz._y; in EvaluateHessian()
1200 hy(2, 0) = dxz._y; hy(2, 1) = dyz._y; hy(2, 2) = dzz._y; in EvaluateHessian()
1204 hz(0, 0) = dxx._z; hz(0, 1) = dxy._z; hz(0, 2) = dxz._z; in EvaluateHessian()
1903 double du, dv, dw, dxx, dxy, dxz, dyy, dyz, dzz; in Reorient() local
1909 dxz = du * dudz + dv * dvdz + dw * dwdz; in Reorient()
1985 *dxz += _CPValue->Get(I, J, K) * LookupTable[n][2]; in operator ()()
1992 (*dxz) *= 2.; in operator ()()
2084 GenericImage<Vector> dxz(attr); in BendingEnergyGradient() local
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/tropt-ch3nh2/ |
| H A D | tropt-ch3nh2.out | 829 27 1.726866 2 C dxz 12 1.351877 1 N dxz
3118 27 1.265237 2 C dxz 12 0.864637 1 N dxz
3815 27 0.290990 2 C dxz 12 -0.258807 1 N dxz
4558 27 0.289414 2 C dxz 12 -0.259066 1 N dxz
4624 27 1.194649 2 C dxz 12 1.151136 1 N dxz
5367 12 1.235480 1 N dxz 27 1.092486 2 C dxz
6110 12 1.262043 1 N dxz 27 0.877184 2 C dxz
9072 27 1.546509 2 C dxz 12 1.106801 1 N dxz
9815 27 1.527354 2 C dxz 12 1.133370 1 N dxz
10558 27 1.507576 2 C dxz 12 1.126379 1 N dxz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/tropt-ch3nh2/ |
| H A D | tropt-ch3nh2.out | 829 27 1.726866 2 C dxz 12 1.351877 1 N dxz
3118 27 1.265237 2 C dxz 12 0.864637 1 N dxz
3815 27 0.290990 2 C dxz 12 -0.258807 1 N dxz
4558 27 0.289414 2 C dxz 12 -0.259066 1 N dxz
4624 27 1.194649 2 C dxz 12 1.151136 1 N dxz
5367 12 1.235480 1 N dxz 27 1.092486 2 C dxz
6110 12 1.262043 1 N dxz 27 0.877184 2 C dxz
9072 27 1.546509 2 C dxz 12 1.106801 1 N dxz
9815 27 1.527354 2 C dxz 12 1.133370 1 N dxz
10558 27 1.507576 2 C dxz 12 1.126379 1 N dxz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4p/ |
| H A D | nwxc_mx_nwdft_4p.out | 1622 16 -0.155895 1 P dxz
1775 16 -0.872767 1 P dxz
2598 16 0.314330 1 P dxz
2605 16 0.461252 1 P dxz
2738 16 -0.851009 1 P dxz
4193 16 0.229168 1 P dxz
4200 16 0.647637 1 P dxz
4543 16 0.241997 1 P dxz
4655 16 -0.206135 1 P dxz
5015 16 -0.165646 1 P dxz
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4p/ |
| H A D | nwxc_mx_nwdft_4p.out | 1622 16 -0.155895 1 P dxz
1775 16 -0.872767 1 P dxz
2598 16 0.314330 1 P dxz
2605 16 0.461252 1 P dxz
2738 16 -0.851009 1 P dxz
4193 16 0.229168 1 P dxz
4200 16 0.647637 1 P dxz
4543 16 0.241997 1 P dxz
4655 16 -0.206135 1 P dxz
5015 16 -0.165646 1 P dxz
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/python_dplot_orbitals/ |
| H A D | orbitals.nwo | 428 12 0.052120 1 N dxz 27 -0.052120 2 N dxz
496 12 0.141441 1 N dxz 27 -0.141441 2 N dxz
526 12 0.085081 1 N dxz 27 0.085081 2 N dxz
565 12 0.961552 1 N dxz 27 -0.961552 2 N dxz
576 12 0.387767 1 N dxz 27 -0.387767 2 N dxz
608 12 1.905822 1 N dxz 27 1.905822 2 N dxz
620 12 -0.324207 1 N dxz 27 -0.324207 2 N dxz
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/python_dplot_orbitals/ |
| H A D | orbitals.nwo | 428 12 0.052120 1 N dxz 27 -0.052120 2 N dxz
496 12 0.141441 1 N dxz 27 -0.141441 2 N dxz
526 12 0.085081 1 N dxz 27 0.085081 2 N dxz
565 12 0.961552 1 N dxz 27 -0.961552 2 N dxz
576 12 0.387767 1 N dxz 27 -0.387767 2 N dxz
608 12 1.905822 1 N dxz 27 1.905822 2 N dxz
620 12 -0.324207 1 N dxz 27 -0.324207 2 N dxz
|