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/dports/science/openmx/openmx3.8/work/wf_example/
H A DVBz.out2084 dxz 0 0.007343672 0.005925604 0.013269276 0.001418068
2108 dxz 0 0.014493682 0.015135735 0.029629417 -0.000642053
2132 dxz 0 0.014493677 0.015135742 0.029629420 -0.000642065
2156 dxz 0 0.007343606 0.005925597 0.013269203 0.001418009
2180 dxz 0 0.014493677 0.015135742 0.029629420 -0.000642065
2204 dxz 0 0.014493682 0.015135735 0.029629417 -0.000642053
2330 dxz 0 0.239588812 0.220500736 0.460089547 0.019088076
2336 dxz 1 0.013250102 0.012941623 0.026191725 0.000308479
H A DpmCVO.out174 Vpro-dxz 0.5 0.5 0.5 0.0 0.0 1.0 1.0 0.0 0.0
5458 dxz 0 0.362985402 0.362985402 0.725970804 0.000000000
5464 dxz 1 0.003710510 0.003710510 0.007421020 0.000000000
5497 dxz 0 0.053134667 0.053134667 0.106269334 0.000000000
5521 dxz 0 0.000993219 0.000993219 0.001986439 0.000000000
5545 dxz 0 -0.000226974 -0.000226974 -0.000453948 0.000000000
5569 dxz 0 0.000993219 0.000993219 0.001986439 0.000000000
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1ne/
H A Dnwxc_nwdft_1ne.out3849 12 0.685241 1 Ne dxz
3857 12 -0.188797 1 Ne dxz
4208 12 0.681477 1 Ne dxz
4537 12 -0.431217 1 Ne dxz
4905 12 -0.410910 1 Ne dxz
5618 12 -0.256224 1 Ne dxz
6282 12 -0.161693 1 Ne dxz
6312 12 -0.154213 1 Ne dxz
7984 12 0.172441 1 Ne dxz
9356 12 -0.335839 1 Ne dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1ne/
H A Dnwxc_nwdft_1ne.out3849 12 0.685241 1 Ne dxz
3857 12 -0.188797 1 Ne dxz
4208 12 0.681477 1 Ne dxz
4537 12 -0.431217 1 Ne dxz
4905 12 -0.410910 1 Ne dxz
5618 12 -0.256224 1 Ne dxz
6282 12 -0.161693 1 Ne dxz
6312 12 -0.154213 1 Ne dxz
7984 12 0.172441 1 Ne dxz
9356 12 -0.335839 1 Ne dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m062x_0/
H A Dmetagga_li4h4_0_m062x_0.out1529 26 0.902180 1 Li dxz 85 -0.902208 5 Li dxz
1530 114 0.902262 6 Li dxz 143 -0.902251 7 Li dxz
1572 26 -0.668345 1 Li dxz 114 0.668357 6 Li dxz
1582 26 -0.568155 1 Li dxz 114 0.568158 6 Li dxz
1593 85 0.698878 5 Li dxz 143 -0.698888 7 Li dxz
1843 85 2.332706 5 Li dxz 143 -2.332662 7 Li dxz
1853 26 1.943401 1 Li dxz 114 -1.943384 6 Li dxz
1863 26 2.201457 1 Li dxz 114 -2.201400 6 Li dxz
2083 85 0.766214 5 Li dxz 143 -0.766220 7 Li dxz
2163 85 0.910763 5 Li dxz 143 -0.910768 7 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m062x_0/
H A Dmetagga_li4h4_0_m062x_0.out1529 26 0.902180 1 Li dxz 85 -0.902208 5 Li dxz
1530 114 0.902262 6 Li dxz 143 -0.902251 7 Li dxz
1572 26 -0.668345 1 Li dxz 114 0.668357 6 Li dxz
1582 26 -0.568155 1 Li dxz 114 0.568158 6 Li dxz
1593 85 0.698878 5 Li dxz 143 -0.698888 7 Li dxz
1843 85 2.332706 5 Li dxz 143 -2.332662 7 Li dxz
1853 26 1.943401 1 Li dxz 114 -1.943384 6 Li dxz
1863 26 2.201457 1 Li dxz 114 -2.201400 6 Li dxz
2083 85 0.766214 5 Li dxz 143 -0.766220 7 Li dxz
2163 85 0.910763 5 Li dxz 143 -0.910768 7 Li dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/CH3OH2pWat_SMD_M062X_opt/
H A DCH3OH2pWat_SMD_M062X_opt.out702 7 0.104013 2 C pz 29 -0.051996 3 O dxz
824 14 -0.172942 2 C dxz 31 0.101006 3 O dyz
913 7 -0.331634 2 C pz 14 0.316581 2 C dxz
951 29 0.904486 3 O dxz 26 0.468986 3 O pz
952 14 -0.267676 2 C dxz 37 0.175950 6 H s
981 29 -0.847505 3 O dxz 14 -0.803732 2 C dxz
1000 14 1.693819 2 C dxz 16 0.933788 2 C dyz
1003 29 -0.179371 3 O dxz 7 0.151507 2 C pz
1020 31 1.534898 3 O dyz 29 1.508355 3 O dxz
1022 26 -0.930795 3 O pz 14 -0.187778 2 C dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/CH3OH2pWat_SMD_M062X_opt/
H A DCH3OH2pWat_SMD_M062X_opt.out702 7 0.104013 2 C pz 29 -0.051996 3 O dxz
824 14 -0.172942 2 C dxz 31 0.101006 3 O dyz
913 7 -0.331634 2 C pz 14 0.316581 2 C dxz
951 29 0.904486 3 O dxz 26 0.468986 3 O pz
952 14 -0.267676 2 C dxz 37 0.175950 6 H s
981 29 -0.847505 3 O dxz 14 -0.803732 2 C dxz
1000 14 1.693819 2 C dxz 16 0.933788 2 C dyz
1003 29 -0.179371 3 O dxz 7 0.151507 2 C pz
1020 31 1.534898 3 O dyz 29 1.508355 3 O dxz
1022 26 -0.930795 3 O pz 14 -0.187778 2 C dxz
[all …]
/dports/games/diaspora/Diaspora_R1_Linux/Diaspora/fs2_open/code/fred2/
H A Dfredrender.cpp1196 float dxz; in render_model_x() local
1209 dxz = vm_vec_dist(pos, &gpos)/8.0f; in render_model_x()
1224 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, dxz/2); in render_model_x()
1225 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.fvec, dxz/2); in render_model_x()
1229 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.rvec, dxz); in render_model_x()
1230 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, -dxz); in render_model_x()
1239 float dxz; in render_model_x_htl() local
1252 dxz = vm_vec_dist(pos, &gpos)/8.0f; in render_model_x_htl()
1267 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, dxz/2); in render_model_x_htl()
1272 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.rvec, dxz); in render_model_x_htl()
[all …]
/dports/biology/seaview/seaview/csrc/
H A Dbionj.c100 phydbl dxy,dxz,dyz; in Finish() local
118 dxz = Dist(mat,x,z); in Finish()
144 nx->b[0]->l = .5*(dxy-dyz+dxz); in Finish()
145 ny->b[0]->l = .5*(dyz-dxz+dxy); in Finish()
146 nz->b[0]->l = .5*(dxz-dxy+dyz); in Finish()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_4sb/
H A Dnwxc_tddft_4sb.out1803 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz
1896 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz
1982 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz
2075 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz
2675 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz
2768 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz
2854 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz
2947 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz
3564 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz
3657 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_tddft_4sb/
H A Dnwxc_tddft_4sb.out1803 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz
1896 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz
1982 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz
2075 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz
2675 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz
2768 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz
2854 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz
2947 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz
3564 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz
3657 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_4sb/
H A Dnwxc_ad_tddft_4sb.out1803 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz
1896 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz
1982 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz
2075 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz
2675 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz
2768 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz
2854 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz
2947 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz
3564 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz
3657 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_tddft_4sb/
H A Dnwxc_mx_tddft_4sb.out1803 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz
1896 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz
1982 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz
2075 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz
2675 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz
2768 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz
2854 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz
2947 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz
3564 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz
3657 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_4sb/
H A Dnwxc_ad_tddft_4sb.out1803 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz
1896 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz
1982 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz
2075 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz
2675 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz
2768 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz
2854 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz
2947 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz
3564 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz
3657 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_tddft_4sb/
H A Dnwxc_mx_tddft_4sb.out1803 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz
1896 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz
1982 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz
2075 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz
2675 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz
2768 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz
2854 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz
2947 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz
3564 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz
3657 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1ne/
H A Dnwxc_mx_nwdft_1ne.out1295 12 -0.273030 1 Ne dxz
1303 12 -0.416917 1 Ne dxz
1311 12 -0.438433 1 Ne dxz
1896 12 -0.353287 1 Ne dxz
2179 12 -0.184299 1 Ne dxz
2497 12 0.714978 1 Ne dxz
2761 12 -0.329789 1 Ne dxz
3351 12 -0.651109 1 Ne dxz
3945 12 -0.221110 1 Ne dxz
4236 12 -0.150053 1 Ne dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1ne/
H A Dnwxc_mx_nwdft_1ne.out1295 12 -0.273030 1 Ne dxz
1303 12 -0.416917 1 Ne dxz
1311 12 -0.438433 1 Ne dxz
1896 12 -0.353287 1 Ne dxz
2179 12 -0.184299 1 Ne dxz
2497 12 0.714978 1 Ne dxz
2761 12 -0.329789 1 Ne dxz
3351 12 -0.651109 1 Ne dxz
3945 12 -0.221110 1 Ne dxz
4236 12 -0.150053 1 Ne dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m062x_m06/
H A Dmetagga_li4h4_0_m062x_m06.out1541 26 0.915677 1 Li dxz 85 -0.915706 5 Li dxz
1542 114 0.915746 6 Li dxz 143 -0.915732 7 Li dxz
1845 85 2.307271 5 Li dxz 143 -2.307208 7 Li dxz
1855 26 1.931547 1 Li dxz 114 -1.931503 6 Li dxz
1865 26 2.184344 1 Li dxz 114 -2.184236 6 Li dxz
2095 85 0.905985 5 Li dxz 143 -0.905993 7 Li dxz
2175 85 0.819032 5 Li dxz 143 -0.819036 7 Li dxz
2185 26 0.681185 1 Li dxz 114 -0.681187 6 Li dxz
2194 26 0.751372 1 Li dxz 114 -0.751378 6 Li dxz
3679 26 0.863179 1 Li dxz 85 -0.863235 5 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m062x_m06/
H A Dmetagga_li4h4_0_m062x_m06.out1541 26 0.915677 1 Li dxz 85 -0.915706 5 Li dxz
1542 114 0.915746 6 Li dxz 143 -0.915732 7 Li dxz
1845 85 2.307271 5 Li dxz 143 -2.307208 7 Li dxz
1855 26 1.931547 1 Li dxz 114 -1.931503 6 Li dxz
1865 26 2.184344 1 Li dxz 114 -2.184236 6 Li dxz
2095 85 0.905985 5 Li dxz 143 -0.905993 7 Li dxz
2175 85 0.819032 5 Li dxz 143 -0.819036 7 Li dxz
2185 26 0.681185 1 Li dxz 114 -0.681187 6 Li dxz
2194 26 0.751372 1 Li dxz 114 -0.751378 6 Li dxz
3679 26 0.863179 1 Li dxz 85 -0.863235 5 Li dxz
[all …]
/dports/games/fs2open/fs2open.github.com-release_21_4_1/fred2/
H A Dfredrender.cpp1661 float dxz; in render_model_x() local
1674 dxz = vm_vec_dist(pos, &gpos) / 8.0f; in render_model_x()
1689 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, dxz / 2); in render_model_x()
1690 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.fvec, dxz / 2); in render_model_x()
1694 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.rvec, dxz); in render_model_x()
1695 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, -dxz); in render_model_x()
1703 float dxz; in render_model_x_htl() local
1716 dxz = vm_vec_dist(pos, &gpos) / 8.0f; in render_model_x_htl()
1731 vm_vec_scale_add2(&tpos, &gridp->gmatrix.vec.rvec, dxz / 2); in render_model_x_htl()
1736 vm_vec_scale_add2(&gpos, &gridp->gmatrix.vec.rvec, dxz); in render_model_x_htl()
[all …]
/dports/devel/py-cclib/cclib-1.7.1/data/NWChem/basicNWChem6.0/
H A DC_bigbasis.out402 42 0.871245 1 C dxz 40 -0.857715 1 C dxx
403 36 -0.698581 1 C dxz 34 0.687732 1 C dxx
412 42 1.079134 1 C dxz 36 -0.865270 1 C dxz
421 42 1.183266 1 C dxz 36 -0.967267 1 C dxz
445 42 -1.147019 1 C dxz 37 -1.140534 1 C dyy
/dports/graphics/nanort/nanort-b1feea8/examples/curves_primitive/
H A Dmain.cc384 float dxz, lxdxz, lydxz, lzdxz; in GetZAlign() local
386 dxz = sqrtf(l.x() * l.x() + l.z() * l.z()); in GetZAlign()
387 if (dxz > 0) { in GetZAlign()
388 lxdxz = l.x() / dxz; in GetZAlign()
389 lydxz = l.y() / dxz; in GetZAlign()
390 lzdxz = l.z() / dxz; in GetZAlign()
395 matrix[1][1] = dxz; in GetZAlign()
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/etrans_hep/
H A Detrans_hep.out396 21 1.259223 1 He dxy 22 -0.930310 1 He dxz
405 22 -0.323086 1 He dxz
412 22 0.619485 1 He dxz 23 0.461168 1 He dyy
426 22 1.332527 1 He dxz 21 0.898605 1 He dxy
472 24 1.106695 1 He dyz 22 1.012550 1 He dxz
481 22 -0.360811 1 He dxz 21 0.251187 1 He dxy
490 20 -0.371051 1 He dxx 22 -0.345097 1 He dxz
497 22 -0.362559 1 He dxz 20 0.274280 1 He dxx
504 22 1.316848 1 He dxz 24 -0.772978 1 He dyz
730 22 1.329095 1 He dxz 23 0.546654 1 He dyy
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/etrans_hep/
H A Detrans_hep.out396 21 1.259223 1 He dxy 22 -0.930310 1 He dxz
405 22 -0.323086 1 He dxz
412 22 0.619485 1 He dxz 23 0.461168 1 He dyy
426 22 1.332527 1 He dxz 21 0.898605 1 He dxy
472 24 1.106695 1 He dyz 22 1.012550 1 He dxz
481 22 -0.360811 1 He dxz 21 0.251187 1 He dxy
490 20 -0.371051 1 He dxx 22 -0.345097 1 He dxz
497 22 -0.362559 1 He dxz 20 0.274280 1 He dxx
504 22 1.316848 1 He dxz 24 -0.772978 1 He dyz
730 22 1.329095 1 He dxz 23 0.546654 1 He dyy
[all …]

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