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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/bf_cis/
H A Dbf_cis.out647 27 -1.205148 2 F dxz 12 -0.968154 1 B dxz
656 27 1.670235 2 F dxz 12 1.341782 1 B dxz
1262 27 1.613469 2 F dxz 12 1.206332 1 B dxz
1273 27 -0.911120 2 F dxz 12 -0.681211 1 B dxz
1700 27 -0.097501 2 F dxz 12 0.036410 1 B dxz
1840 27 1.725077 2 F dxz 12 1.315564 1 B dxz
1851 27 0.777049 2 F dxz 12 0.592587 1 B dxz
2457 27 0.111978 2 F dxz 12 0.085146 1 B dxz
2464 27 1.882289 2 F dxz 12 1.431263 1 B dxz
3030 27 -1.109587 2 F dxz 12 -0.843261 1 B dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1kr/
H A Dnwxc_ad_nwdft_1kr.out1294 20 -0.209618 1 Kr dxz
1302 20 0.157597 1 Kr dxz
1724 20 -0.235990 1 Kr dxz
4605 26 1.710347 1 Kr dxz 20 -0.387943 1 Kr dxz
8923 26 1.613392 1 Kr dxz 20 -0.358969 1 Kr dxz
21715 26 1.643548 1 Kr dxz 20 -0.357000 1 Kr dxz
31757 26 1.651312 1 Kr dxz 20 -0.363290 1 Kr dxz
33263 26 1.708232 1 Kr dxz 20 -0.380444 1 Kr dxz
39388 26 1.763161 1 Kr dxz 20 -0.391166 1 Kr dxz
40306 26 1.722474 1 Kr dxz 20 -0.382712 1 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1kr/
H A Dnwxc_ad_nwdft_1kr.out1294 20 -0.209618 1 Kr dxz
1302 20 0.157597 1 Kr dxz
1724 20 -0.235990 1 Kr dxz
4605 26 1.710347 1 Kr dxz 20 -0.387943 1 Kr dxz
8923 26 1.613392 1 Kr dxz 20 -0.358969 1 Kr dxz
21715 26 1.643548 1 Kr dxz 20 -0.357000 1 Kr dxz
31757 26 1.651312 1 Kr dxz 20 -0.363290 1 Kr dxz
33263 26 1.708232 1 Kr dxz 20 -0.380444 1 Kr dxz
39388 26 1.763161 1 Kr dxz 20 -0.391166 1 Kr dxz
40306 26 1.722474 1 Kr dxz 20 -0.382712 1 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1xe/
H A Dnwxc_nwdft_1xe.out1493 36 1.753187 1 Xe dxz 30 0.603119 1 Xe dxz
1825 30 -0.525483 1 Xe dxz 24 0.210772 1 Xe dxz
1831 30 1.769020 1 Xe dxz 24 -0.709556 1 Xe dxz
2776 36 1.795744 1 Xe dxz 30 0.613463 1 Xe dxz
3614 36 1.602347 1 Xe dxz 30 0.548770 1 Xe dxz
3944 30 1.833495 1 Xe dxz 24 -0.733217 1 Xe dxz
4370 30 1.843050 1 Xe dxz 24 -0.739304 1 Xe dxz
4474 36 1.767000 1 Xe dxz 30 0.605138 1 Xe dxz
5619 30 0.471841 1 Xe dxz 24 -0.189574 1 Xe dxz
5625 30 1.803379 1 Xe dxz 24 -0.724553 1 Xe dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1xe/
H A Dnwxc_nwdft_1xe.out1493 36 1.753187 1 Xe dxz 30 0.603119 1 Xe dxz
1825 30 -0.525483 1 Xe dxz 24 0.210772 1 Xe dxz
1831 30 1.769020 1 Xe dxz 24 -0.709556 1 Xe dxz
2776 36 1.795744 1 Xe dxz 30 0.613463 1 Xe dxz
3614 36 1.602347 1 Xe dxz 30 0.548770 1 Xe dxz
3944 30 1.833495 1 Xe dxz 24 -0.733217 1 Xe dxz
4370 30 1.843050 1 Xe dxz 24 -0.739304 1 Xe dxz
4474 36 1.767000 1 Xe dxz 30 0.605138 1 Xe dxz
5619 30 0.471841 1 Xe dxz 24 -0.189574 1 Xe dxz
5625 30 1.803379 1 Xe dxz 24 -0.724553 1 Xe dxz
[all …]
/dports/science/openmx/openmx3.8/work/large_example/
H A DMn12_148_F.out1294 dxz 0 0.208460977 0.977176744 1.185637721 -0.768715767
1320 dxz 0 0.190921440 0.981536125 1.172457565 -0.790614685
1346 dxz 0 0.190921442 0.981536129 1.172457571 -0.790614686
1372 dxz 0 0.208460960 0.977176738 1.185637698 -0.768715779
1398 dxz 0 0.982806661 0.098724241 1.081530902 0.884082420
1424 dxz 0 0.973704402 0.095273423 1.068977826 0.878430979
1450 dxz 0 0.973704411 0.095273471 1.068977883 0.878430940
1476 dxz 0 0.982806647 0.098724249 1.081530896 0.884082398
1502 dxz 0 0.960645407 0.131497093 1.092142500 0.829148313
1528 dxz 0 0.832681865 0.151123392 0.983805257 0.681558473
[all …]
H A DSialicAcid.out624 dxz 0 0.024941758 0.024941758 0.049883515 0.000000000
648 dxz 0 0.012682622 0.012682622 0.025365244 0.000000000
672 dxz 0 0.020748971 0.020748971 0.041497942 0.000000000
696 dxz 0 0.000636397 0.000636397 0.001272795 0.000000000
720 dxz 0 -0.000205096 -0.000205096 -0.000410191 0.000000000
744 dxz 0 0.042144459 0.042144459 0.084288917 0.000000000
768 dxz 0 0.015349354 0.015349354 0.030698709 0.000000000
792 dxz 0 0.000785112 0.000785112 0.001570223 0.000000000
816 dxz 0 0.018002630 0.018002630 0.036005260 0.000000000
840 dxz 0 0.000005203 0.000005203 0.000010406 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/negf_example/
H A Dnegf-chain.out644 dxz 0 0.012829812 0.012829812 0.025659624 0.000000000
668 dxz 0 0.012965564 0.012965564 0.025931129 0.000000000
692 dxz 0 0.012732799 0.012732799 0.025465599 0.000000000
716 dxz 0 0.012224675 0.012224675 0.024449351 0.000000000
740 dxz 0 0.012695010 0.012695010 0.025390019 0.000000000
764 dxz 0 0.012729471 0.012729471 0.025458941 0.000000000
788 dxz 0 0.012712070 0.012712070 0.025424139 0.000000000
812 dxz 0 0.012725492 0.012725492 0.025450984 0.000000000
836 dxz 0 0.012717451 0.012717451 0.025434902 0.000000000
860 dxz 0 0.012725588 0.012725588 0.025451175 0.000000000
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_scanl/
H A Ddft_scanl.out706 29 -0.189170 3 C dxz 9 0.144879 2 N px
893 29 1.030662 3 C dxz 46 0.708394 5 F dxz
1561 29 1.030662 3 C dxz 46 0.708394 5 F dxz
2043 29 1.030662 3 C dxz 46 0.708394 5 F dxz
2829 29 0.906453 3 C dxz 46 0.797943 5 F dxz
3224 14 -0.471998 2 N dxz 29 -0.432556 3 C dxz
3311 29 0.966588 3 C dxz 46 0.752212 5 F dxz
3996 29 -0.447375 3 C dxz 46 0.385429 5 F dxz
4104 29 0.900113 3 C dxz 46 0.798514 5 F dxz
4499 14 -0.467493 2 N dxz 29 -0.431846 3 C dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_scanl/
H A Ddft_scanl.out706 29 -0.189170 3 C dxz 9 0.144879 2 N px
893 29 1.030662 3 C dxz 46 0.708394 5 F dxz
1561 29 1.030662 3 C dxz 46 0.708394 5 F dxz
2043 29 1.030662 3 C dxz 46 0.708394 5 F dxz
2829 29 0.906453 3 C dxz 46 0.797943 5 F dxz
3224 14 -0.471998 2 N dxz 29 -0.432556 3 C dxz
3311 29 0.966588 3 C dxz 46 0.752212 5 F dxz
3996 29 -0.447375 3 C dxz 46 0.385429 5 F dxz
4104 29 0.900113 3 C dxz 46 0.798514 5 F dxz
4499 14 -0.467493 2 N dxz 29 -0.431846 3 C dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4as/
H A Dnwxc_mx_nwdft_4as.out1708 26 1.763038 1 As dxz 20 -0.443953 1 As dxz
5782 26 1.745776 1 As dxz 20 -0.436932 1 As dxz
7497 26 1.757268 1 As dxz 20 -0.444245 1 As dxz
8628 26 1.766184 1 As dxz 20 -0.432105 1 As dxz
9190 26 1.719467 1 As dxz 20 -0.430722 1 As dxz
9968 26 1.721542 1 As dxz 20 -0.415962 1 As dxz
10348 26 1.739939 1 As dxz 20 -0.435639 1 As dxz
10537 26 1.634099 1 As dxz 20 -0.396164 1 As dxz
12842 26 1.752841 1 As dxz 20 -0.424210 1 As dxz
13773 26 1.706543 1 As dxz 20 -0.428306 1 As dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4as/
H A Dnwxc_mx_nwdft_4as.out1708 26 1.763038 1 As dxz 20 -0.443953 1 As dxz
5782 26 1.745776 1 As dxz 20 -0.436932 1 As dxz
7497 26 1.757268 1 As dxz 20 -0.444245 1 As dxz
8628 26 1.766184 1 As dxz 20 -0.432105 1 As dxz
9190 26 1.719467 1 As dxz 20 -0.430722 1 As dxz
9968 26 1.721542 1 As dxz 20 -0.415962 1 As dxz
10348 26 1.739939 1 As dxz 20 -0.435639 1 As dxz
10537 26 1.634099 1 As dxz 20 -0.396164 1 As dxz
12842 26 1.752841 1 As dxz 20 -0.424210 1 As dxz
13773 26 1.706543 1 As dxz 20 -0.428306 1 As dxz
[all …]
/dports/games/diaspora/Diaspora_R1_Linux/Diaspora/fs2_open/code/mission/
H A Dmissiongrid.cpp265 float dxz; in grid_render_elevation_line() local
276 dxz = vm_vec_dist(pos, &gpos)/8.0f; in grid_render_elevation_line()
288 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.rvec, -dxz/2); in grid_render_elevation_line()
289 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.fvec, -dxz/2); in grid_render_elevation_line()
291 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, dxz/2); in grid_render_elevation_line()
292 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.fvec, dxz/2); in grid_render_elevation_line()
296 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.rvec, dxz); in grid_render_elevation_line()
297 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, -dxz); in grid_render_elevation_line()
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/cosmo_trichloroethene/
H A Dcosmo_trichloroethene.out1040 67 0.975239 4 Cl dyz 46 0.890934 3 Cl dxz
1041 14 -0.569285 1 C dyz 84 0.440937 5 Cl dxz
1042 12 -0.343224 1 C dxz 48 0.252240 3 Cl dyz
1043 27 -0.229800 2 C dxz 29 -0.163972 2 C dyz
1050 84 1.177360 5 Cl dxz 46 -0.576189 3 Cl dxz
1051 27 -0.511386 2 C dxz 86 0.467320 5 Cl dyz
1121 46 -0.674910 3 Cl dxz 65 -0.644534 4 Cl dxz
2202 84 1.177320 5 Cl dxz 46 -0.576068 3 Cl dxz
2273 46 -0.676895 3 Cl dxz 65 -0.637197 4 Cl dxz
3733 84 1.178554 5 Cl dxz 46 -0.574598 3 Cl dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/cosmo_trichloroethene/
H A Dcosmo_trichloroethene.out1040 67 0.975239 4 Cl dyz 46 0.890934 3 Cl dxz
1041 14 -0.569285 1 C dyz 84 0.440937 5 Cl dxz
1042 12 -0.343224 1 C dxz 48 0.252240 3 Cl dyz
1043 27 -0.229800 2 C dxz 29 -0.163972 2 C dyz
1050 84 1.177360 5 Cl dxz 46 -0.576189 3 Cl dxz
1051 27 -0.511386 2 C dxz 86 0.467320 5 Cl dyz
1121 46 -0.674910 3 Cl dxz 65 -0.644534 4 Cl dxz
2202 84 1.177320 5 Cl dxz 46 -0.576068 3 Cl dxz
2273 46 -0.676895 3 Cl dxz 65 -0.637197 4 Cl dxz
3733 84 1.178554 5 Cl dxz 46 -0.574598 3 Cl dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_ch3ochch32/
H A Ddft_ch3ochch32.out2441 160 3.908543 5 C dxz 269 -3.891992 8 C dxz
6121 77 2.487556 2 C dxz 26 1.652376 1 O dxz
6133 125 -0.398690 4 H dxz 144 -0.398690 5 H dxz
6185 125 0.749539 4 H dxz 144 -0.749539 5 H dxz
6264 125 0.692608 4 H dxz 144 0.692608 5 H dxz
6303 106 1.570317 3 H dxz 77 0.935810 2 C dxz
6353 106 0.410274 3 H dxz 125 -0.312524 4 H dxz
6641 20 1.984717 1 O dxz 26 -1.116837 1 O dxz
6642 77 -0.610747 2 C dxz 32 0.460477 1 O dxz
7589 26 0.980189 1 O dxz 32 -0.801987 1 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_ch3ochch32/
H A Ddft_ch3ochch32.out2441 160 3.908543 5 C dxz 269 -3.891992 8 C dxz
6121 77 2.487556 2 C dxz 26 1.652376 1 O dxz
6133 125 -0.398690 4 H dxz 144 -0.398690 5 H dxz
6185 125 0.749539 4 H dxz 144 -0.749539 5 H dxz
6264 125 0.692608 4 H dxz 144 0.692608 5 H dxz
6303 106 1.570317 3 H dxz 77 0.935810 2 C dxz
6353 106 0.410274 3 H dxz 125 -0.312524 4 H dxz
6641 20 1.984717 1 O dxz 26 -1.116837 1 O dxz
6642 77 -0.610747 2 C dxz 32 0.460477 1 O dxz
7589 26 0.980189 1 O dxz 32 -0.801987 1 O dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/cu2_m06-l/
H A Dcu2_m06-l.out515 15 1.033680 1 Cu dxz 39 -1.033680 2 Cu dxz
516 21 0.365449 1 Cu dxz 45 -0.365449 2 Cu dxz
570 15 1.078752 1 Cu dxz 39 1.078752 2 Cu dxz
571 21 0.354307 1 Cu dxz 45 0.354307 2 Cu dxz
668 15 0.164809 1 Cu dxz 39 0.164809 2 Cu dxz
714 21 -0.494120 1 Cu dxz 45 0.494120 2 Cu dxz
715 15 0.336783 1 Cu dxz 39 -0.336783 2 Cu dxz
721 21 0.966779 1 Cu dxz 45 -0.966779 2 Cu dxz
722 15 -0.658938 1 Cu dxz 39 0.658938 2 Cu dxz
774 21 -0.403028 1 Cu dxz 45 -0.403028 2 Cu dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/cu2_m06-l/
H A Dcu2_m06-l.out515 15 1.033680 1 Cu dxz 39 -1.033680 2 Cu dxz
516 21 0.365449 1 Cu dxz 45 -0.365449 2 Cu dxz
570 15 1.078752 1 Cu dxz 39 1.078752 2 Cu dxz
571 21 0.354307 1 Cu dxz 45 0.354307 2 Cu dxz
668 15 0.164809 1 Cu dxz 39 0.164809 2 Cu dxz
714 21 -0.494120 1 Cu dxz 45 0.494120 2 Cu dxz
715 15 0.336783 1 Cu dxz 39 -0.336783 2 Cu dxz
721 21 0.966779 1 Cu dxz 45 -0.966779 2 Cu dxz
722 15 -0.658938 1 Cu dxz 39 0.658938 2 Cu dxz
774 21 -0.403028 1 Cu dxz 45 -0.403028 2 Cu dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/hess_c6h6_restart/
H A Dhess_c6h6_restart-1.out683 12 0.036869 1 C dxz 57 -0.036869 4 C dxz
873 27 0.076575 2 C dxz 44 -0.076581 3 C dyz
1130 42 0.600105 3 C dxz 87 -0.600105 6 C dxz
1132 27 0.384630 2 C dxz 72 -0.384627 5 C dxz
1141 42 0.479274 3 C dxz 87 -0.479275 6 C dxz
1143 27 0.262176 2 C dxz 72 -0.262176 5 C dxz
1151 27 0.393139 2 C dxz 72 0.393140 5 C dxz
1161 12 -0.142214 1 C dxz 57 -0.142215 4 C dxz
1253 27 0.366020 2 C dxz 72 -0.366020 5 C dxz
1301 42 0.649229 3 C dxz 87 0.649229 6 C dxz
[all …]
H A Dhess_c6h6_restart-2.out679 12 0.036869 1 C dxz 57 -0.036869 4 C dxz
869 27 0.076575 2 C dxz 44 -0.076581 3 C dyz
1126 42 0.600105 3 C dxz 87 -0.600105 6 C dxz
1128 27 0.384630 2 C dxz 72 -0.384627 5 C dxz
1137 42 0.479274 3 C dxz 87 -0.479275 6 C dxz
1139 27 0.262176 2 C dxz 72 -0.262176 5 C dxz
1147 27 0.393139 2 C dxz 72 0.393140 5 C dxz
1157 12 -0.142214 1 C dxz 57 -0.142215 4 C dxz
1249 27 0.366020 2 C dxz 72 -0.366020 5 C dxz
1297 42 0.649229 3 C dxz 87 0.649229 6 C dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/hess_c6h6_restart/
H A Dhess_c6h6_restart-2.out679 12 0.036869 1 C dxz 57 -0.036869 4 C dxz
869 27 0.076575 2 C dxz 44 -0.076581 3 C dyz
1126 42 0.600105 3 C dxz 87 -0.600105 6 C dxz
1128 27 0.384630 2 C dxz 72 -0.384627 5 C dxz
1137 42 0.479274 3 C dxz 87 -0.479275 6 C dxz
1139 27 0.262176 2 C dxz 72 -0.262176 5 C dxz
1147 27 0.393139 2 C dxz 72 0.393140 5 C dxz
1157 12 -0.142214 1 C dxz 57 -0.142215 4 C dxz
1249 27 0.366020 2 C dxz 72 -0.366020 5 C dxz
1297 42 0.649229 3 C dxz 87 0.649229 6 C dxz
[all …]
H A Dhess_c6h6_restart-1.out683 12 0.036869 1 C dxz 57 -0.036869 4 C dxz
873 27 0.076575 2 C dxz 44 -0.076581 3 C dyz
1130 42 0.600105 3 C dxz 87 -0.600105 6 C dxz
1132 27 0.384630 2 C dxz 72 -0.384627 5 C dxz
1141 42 0.479274 3 C dxz 87 -0.479275 6 C dxz
1143 27 0.262176 2 C dxz 72 -0.262176 5 C dxz
1151 27 0.393139 2 C dxz 72 0.393140 5 C dxz
1161 12 -0.142214 1 C dxz 57 -0.142215 4 C dxz
1253 27 0.366020 2 C dxz 72 -0.366020 5 C dxz
1301 42 0.649229 3 C dxz 87 0.649229 6 C dxz
[all …]
/dports/science/openmx/openmx3.8/work/large2_example/
H A DIh-Ice1200.out5156 dxz 0 0.000080434 0.000080434 0.000160868 0.000000000
5206 dxz 0 -0.000157003 -0.000157003 -0.000314005 0.000000000
5256 dxz 0 -0.000983294 -0.000983294 -0.001966587 0.000000000
5306 dxz 0 -0.000729624 -0.000729624 -0.001459249 0.000000000
5356 dxz 0 0.000080434 0.000080434 0.000160868 0.000000000
5406 dxz 0 -0.000157003 -0.000157003 -0.000314005 0.000000000
5456 dxz 0 -0.000983294 -0.000983294 -0.001966587 0.000000000
5506 dxz 0 -0.000729624 -0.000729624 -0.001459249 0.000000000
5556 dxz 0 0.000080434 0.000080434 0.000160868 0.000000000
5606 dxz 0 -0.000157003 -0.000157003 -0.000314005 0.000000000
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/uo2_sodft/
H A Duo2_sodft.out730 127 0.000000 -0.264524 1 U dyz 125 -0.264397 0.000000 1 U dxz
740 31 0.002231 -0.264514 1 U dyz 29 0.264387 0.002230 1 U dxz
748 29 0.258308 -0.133673 1 U dxz 31 0.133540 0.258050 1 U dyz
758 125 0.290846 0.000478 1 U dxz 127 0.000478 -0.290556 1 U dyz
1028 43 0.375504 -0.793194 1 U dyz 41 0.793029 0.375430 1 U dxz
1030 35 0.603598 0.285751 1 U dxz 31 0.216562 -0.457454 1 U dyz
1031 29 0.457380 0.216529 1 U dxz 95 0.143279 -0.302655 3 O py
1038 139 0.000002 -0.877588 1 U dyz 137 -0.877407 0.000002 1 U dxz
1040 131 -0.667821 0.000002 1 U dxz 127 0.000001 -0.506126 1 U dyz
1041 125 -0.506045 0.000001 1 U dxz 191 0.000001 -0.334857 3 O py
[all …]

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