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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_Axy/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_Szz/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_jdos/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/openmx/openmx3.8/work/geoopt_example/
H A DSi7C_DIIS.out2373 dxz 0 0.003002339 0.003002339 0.006004679 0.000000000
2397 dxz 0 0.020922271 0.020922271 0.041844542 0.000000000
2421 dxz 0 0.026908170 0.026908170 0.053816340 0.000000000
2445 dxz 0 0.020922279 0.020922279 0.041844558 0.000000000
2469 dxz 0 0.028723921 0.028723921 0.057447842 0.000000000
2493 dxz 0 0.028710420 0.028710420 0.057420841 0.000000000
2517 dxz 0 0.028715395 0.028715395 0.057430790 0.000000000
2541 dxz 0 0.028710422 0.028710422 0.057420843 0.000000000
H A DSi7C_EF.out2373 dxz 0 0.003002339 0.003002339 0.006004679 0.000000000
2397 dxz 0 0.020922271 0.020922271 0.041844542 0.000000000
2421 dxz 0 0.026908170 0.026908170 0.053816340 0.000000000
2445 dxz 0 0.020922279 0.020922279 0.041844558 0.000000000
2469 dxz 0 0.028723921 0.028723921 0.057447842 0.000000000
2493 dxz 0 0.028710420 0.028710420 0.057420841 0.000000000
2517 dxz 0 0.028715395 0.028715395 0.057430790 0.000000000
2541 dxz 0 0.028710422 0.028710422 0.057420843 0.000000000
H A DSi7C_BFGS.out2373 dxz 0 0.003002339 0.003002339 0.006004679 0.000000000
2397 dxz 0 0.020922271 0.020922271 0.041844542 0.000000000
2421 dxz 0 0.026908170 0.026908170 0.053816340 0.000000000
2445 dxz 0 0.020922279 0.020922279 0.041844558 0.000000000
2469 dxz 0 0.028723921 0.028723921 0.057447842 0.000000000
2493 dxz 0 0.028710420 0.028710420 0.057420841 0.000000000
2517 dxz 0 0.028715395 0.028715395 0.057430790 0.000000000
2541 dxz 0 0.028710422 0.028710422 0.057420843 0.000000000
H A DSi7C_RF.out2373 dxz 0 0.003002339 0.003002339 0.006004679 0.000000000
2397 dxz 0 0.020922271 0.020922271 0.041844542 0.000000000
2421 dxz 0 0.026908170 0.026908170 0.053816340 0.000000000
2445 dxz 0 0.020922279 0.020922279 0.041844558 0.000000000
2469 dxz 0 0.028723921 0.028723921 0.057447842 0.000000000
2493 dxz 0 0.028710420 0.028710420 0.057420841 0.000000000
2517 dxz 0 0.028715395 0.028715395 0.057430790 0.000000000
2541 dxz 0 0.028710422 0.028710422 0.057420843 0.000000000
H A DC16_BFGS.out3123 dxz 0 0.009769699 0.009769699 0.019539398 0.000000000
3147 dxz 0 0.020933111 0.020933111 0.041866222 0.000000000
3171 dxz 0 0.019636899 0.019636899 0.039273798 0.000000000
3195 dxz 0 0.018786852 0.018786852 0.037573703 0.000000000
3219 dxz 0 0.018667769 0.018667769 0.037335539 0.000000000
3243 dxz 0 0.018482437 0.018482437 0.036964874 0.000000000
3267 dxz 0 0.018455301 0.018455301 0.036910601 0.000000000
3291 dxz 0 0.018485522 0.018485522 0.036971044 0.000000000
3315 dxz 0 0.018485512 0.018485512 0.036971023 0.000000000
3339 dxz 0 0.018455219 0.018455219 0.036910438 0.000000000
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/dft_lda_cart/result/
H A Ddft_lda_cart_HCN_aug-cc-pVDZ.out481 50 N dxz 25
483 52 N dxz 31
488 57 0 dxz 50
490 59 0 dxz 56
773 7 N :dxz -0.0532 -0.0051 -0.0190
775 9 N :dxz 0.0408 -0.0119 0.0239
780 14 0 :dxz -0.0078 0.0251 -0.0212
782 16 0 :dxz 0.0667 0.0709 0.3192
/dports/science/openmx/openmx3.8/work/input_example/
H A DCrys-MnO.out3773 dxz 0 0.876149263 0.608950705 1.485099968 0.267198557
3797 dxz 0 0.608950705 0.876149263 1.485099968 -0.267198557
3821 dxz 0 0.008619843 0.008619843 0.017239687 -0.000000000
3845 dxz 0 0.008619843 0.008619843 0.017239687 0.000000000
/dports/games/cuyo/cuyo-2.1.0/datasrc/pics/
H A DmdGold.ml86 let dxz,dy = rad*.d*.(cos w1), rad*.d*.(sin w1) in
87 [x+.dxz*.(cos w2),y-.dy,z-.dxz*.(sin w2),w1,w2]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1ar/
H A Dnwxc_nwdft_1ar.out1820 16 -0.357023 1 Ar dxz
2197 16 -0.229176 1 Ar dxz
2579 16 -0.326085 1 Ar dxz
2948 16 -0.166027 1 Ar dxz
3721 16 0.155560 1 Ar dxz
4492 16 0.662069 1 Ar dxz
5640 16 0.386651 1 Ar dxz
6002 16 -0.251444 1 Ar dxz
6737 16 0.591755 1 Ar dxz
6744 16 0.544022 1 Ar dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1ar/
H A Dnwxc_nwdft_1ar.out1820 16 -0.357023 1 Ar dxz
2197 16 -0.229176 1 Ar dxz
2579 16 -0.326085 1 Ar dxz
2948 16 -0.166027 1 Ar dxz
3721 16 0.155560 1 Ar dxz
4492 16 0.662069 1 Ar dxz
5640 16 0.386651 1 Ar dxz
6002 16 -0.251444 1 Ar dxz
6737 16 0.591755 1 Ar dxz
6744 16 0.544022 1 Ar dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_li2freq/
H A Ddft_li2freq.out798 20 0.719699 1 Li dxz 43 -0.719699 2 Li dxz
807 20 0.826056 1 Li dxz 43 -0.826056 2 Li dxz
904 20 0.932986 1 Li dxz 43 0.932986 2 Li dxz
913 20 1.225755 1 Li dxz 43 1.225755 2 Li dxz
1546 20 -0.304901 1 Li dxz 43 0.304901 2 Li dxz
1555 20 1.052490 1 Li dxz 43 -1.052490 2 Li dxz
1651 20 1.197301 1 Li dxz 43 1.197301 2 Li dxz
1662 20 -0.967127 1 Li dxz 43 -0.967127 2 Li dxz
2375 20 -0.238328 1 Li dxz 43 0.238328 2 Li dxz
2384 20 1.071052 1 Li dxz 43 -1.071052 2 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_li2freq/
H A Ddft_li2freq.out798 20 0.719699 1 Li dxz 43 -0.719699 2 Li dxz
807 20 0.826056 1 Li dxz 43 -0.826056 2 Li dxz
904 20 0.932986 1 Li dxz 43 0.932986 2 Li dxz
913 20 1.225755 1 Li dxz 43 1.225755 2 Li dxz
1546 20 -0.304901 1 Li dxz 43 0.304901 2 Li dxz
1555 20 1.052490 1 Li dxz 43 -1.052490 2 Li dxz
1651 20 1.197301 1 Li dxz 43 1.197301 2 Li dxz
1662 20 -0.967127 1 Li dxz 43 -0.967127 2 Li dxz
2375 20 -0.238328 1 Li dxz 43 0.238328 2 Li dxz
2384 20 1.071052 1 Li dxz 43 -1.071052 2 Li dxz
[all …]
/dports/graphics/djvulibre/djvulibre-3.5.28/libdjvu/
H A DGPixmap.cpp1198 int dxz, dy; // location of bottomleft block in destination image in downsample43() local
1201 euclidian_ratio(rect.xmin, 3, sxz, dxz); in downsample43()
1204 dxz = - dxz; in downsample43()
1219 int dx = dxz; in downsample43()
1288 int dxz, dy; // location of bottomleft block in destination image in upsample23() local
1291 euclidian_ratio(rect.xmin, 3, sxz, dxz); in upsample23()
1294 dxz = - dxz; in upsample23()
1309 int dx = dxz; in upsample23()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1ar/
H A Dnwxc_mx_nwdft_1ar.out1355 16 -0.688608 1 Ar dxz
2947 16 -0.340365 1 Ar dxz
2961 16 0.288181 1 Ar dxz
3587 16 0.194493 1 Ar dxz
4212 16 0.187257 1 Ar dxz
4559 16 -0.839693 1 Ar dxz
5500 16 0.666170 1 Ar dxz
5786 16 0.342215 1 Ar dxz
6119 16 -0.365894 1 Ar dxz
6415 16 -0.521327 1 Ar dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1ar/
H A Dnwxc_mx_nwdft_1ar.out1355 16 -0.688608 1 Ar dxz
2947 16 -0.340365 1 Ar dxz
2961 16 0.288181 1 Ar dxz
3587 16 0.194493 1 Ar dxz
4212 16 0.187257 1 Ar dxz
4559 16 -0.839693 1 Ar dxz
5500 16 0.666170 1 Ar dxz
5786 16 0.342215 1 Ar dxz
6119 16 -0.365894 1 Ar dxz
6415 16 -0.521327 1 Ar dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch4-dft-scf-prop/
H A Dch4-dft-scf-prop.out578 16 -0.474550 1 C dxz 15 0.471722 1 C dxy
588 15 0.474982 1 C dxy 16 0.472637 1 C dxz
631 16 -0.585043 1 C dxz 15 -0.559889 1 C dxy
641 17 -0.595538 1 C dyy 16 0.583545 1 C dxz
672 17 -0.494697 1 C dyy 16 0.491046 1 C dxz
698 15 1.246559 1 C dxy 16 1.240253 1 C dxz
708 16 -1.246558 1 C dxz 15 1.238948 1 C dxy
748 16 -0.682584 1 C dxz 17 0.684170 1 C dyy
760 15 -0.555474 1 C dxy 16 -0.540362 1 C dxz
771 11 0.444391 1 C px 16 -0.402262 1 C dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch4-dft-scf-prop/
H A Dch4-dft-scf-prop.out578 16 -0.474550 1 C dxz 15 0.471722 1 C dxy
588 15 0.474982 1 C dxy 16 0.472637 1 C dxz
631 16 -0.585043 1 C dxz 15 -0.559889 1 C dxy
641 17 -0.595538 1 C dyy 16 0.583545 1 C dxz
672 17 -0.494697 1 C dyy 16 0.491046 1 C dxz
698 15 1.246559 1 C dxy 16 1.240253 1 C dxz
708 16 -1.246558 1 C dxz 15 1.238948 1 C dxy
748 16 -0.682584 1 C dxz 17 0.684170 1 C dyy
760 15 -0.555474 1 C dxy 16 -0.540362 1 C dxz
771 11 0.444391 1 C px 16 -0.402262 1 C dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_tddft/
H A Dqmd_tddft.out471 12 -0.061824 1 O dxz
518 12 0.027189 1 O dxz
897 12 -0.062037 1 O dxz
944 12 0.027304 1 O dxz
1336 12 -0.062195 1 O dxz
1383 12 0.027432 1 O dxz
1775 12 -0.062293 1 O dxz
1822 12 0.027574 1 O dxz
2213 12 -0.062293 1 O dxz
2260 12 0.027574 1 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_tddft/
H A Dqmd_tddft.out471 12 -0.061824 1 O dxz
518 12 0.027189 1 O dxz
897 12 -0.062037 1 O dxz
944 12 0.027304 1 O dxz
1336 12 -0.062195 1 O dxz
1383 12 0.027432 1 O dxz
1775 12 -0.062293 1 O dxz
1822 12 0.027574 1 O dxz
2213 12 -0.062293 1 O dxz
2260 12 0.027574 1 O dxz
[all …]
/dports/science/simbody/simbody-Simbody-3.7/Simbody/tests/adhoc/
H A DTestRiboseMobilizer.cpp77 Real dxz(x[0] - x[2]); in calcValue() local
80 return dxy*dxy + dxz*dxz + dyz*dyz; in calcValue()
/dports/editors/texstudio/texstudio-4.1.2/completion/
H A Dtikzorbital.cwl30 dxz

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