/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_Axy/ |
H A D | Fe.win | 17 Fe: sp3d2;dxy;dxz;dyz
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_Szz/ |
H A D | Fe.win | 17 Fe: sp3d2;dxy;dxz;dyz
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kubo_jdos/ |
H A D | Fe.win | 17 Fe: sp3d2;dxy;dxz;dyz
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/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_ahc_adaptandfermi/ |
H A D | Fe.win | 17 Fe: sp3d2;dxy;dxz;dyz
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/dports/science/openmx/openmx3.8/work/geoopt_example/ |
H A D | Si7C_DIIS.out | 2373 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
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H A D | Si7C_EF.out | 2373 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
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H A D | Si7C_BFGS.out | 2373 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
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H A D | Si7C_RF.out | 2373 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
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H A D | C16_BFGS.out | 3123 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 …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/dft_lda_cart/result/ |
H A D | dft_lda_cart_HCN_aug-cc-pVDZ.out | 481 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
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/dports/science/openmx/openmx3.8/work/input_example/ |
H A D | Crys-MnO.out | 3773 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
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/dports/games/cuyo/cuyo-2.1.0/datasrc/pics/ |
H A D | mdGold.ml | 86 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]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1ar/ |
H A D | nwxc_nwdft_1ar.out | 1820 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1ar/ |
H A D | nwxc_nwdft_1ar.out | 1820 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_li2freq/ |
H A D | dft_li2freq.out | 798 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_li2freq/ |
H A D | dft_li2freq.out | 798 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 …]
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/dports/graphics/djvulibre/djvulibre-3.5.28/libdjvu/ |
H A D | GPixmap.cpp | 1198 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()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1ar/ |
H A D | nwxc_mx_nwdft_1ar.out | 1355 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1ar/ |
H A D | nwxc_mx_nwdft_1ar.out | 1355 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch4-dft-scf-prop/ |
H A D | ch4-dft-scf-prop.out | 578 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch4-dft-scf-prop/ |
H A D | ch4-dft-scf-prop.out | 578 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_tddft/ |
H A D | qmd_tddft.out | 471 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_tddft/ |
H A D | qmd_tddft.out | 471 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 …]
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/dports/science/simbody/simbody-Simbody-3.7/Simbody/tests/adhoc/ |
H A D | TestRiboseMobilizer.cpp | 77 Real dxz(x[0] - x[2]); in calcValue() local 80 return dxy*dxy + dxz*dxz + dyz*dyz; in calcValue()
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/dports/editors/texstudio/texstudio-4.1.2/completion/ |
H A D | tikzorbital.cwl | 30 dxz
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