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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_1_tpss_0/
H A Dmetagga_li4h4_1_tpss_0.out1571 114 -2.622376 6 Li dxz 26 2.480107 1 Li dxz
1601 26 -4.279372 1 Li dxz 114 4.106460 6 Li dxz
1611 85 3.328811 5 Li dxz 143 -3.343103 7 Li dxz
1710 143 1.495460 7 Li dxz 85 -1.474059 5 Li dxz
1730 108 -0.881272 6 Li dxz 20 -0.867997 1 Li dxz
1870 114 -1.728485 6 Li dxz 26 1.689985 1 Li dxz
1881 79 -0.761726 5 Li dxz 137 0.758544 7 Li dxz
3158 26 -4.093554 1 Li dxz 114 3.921604 6 Li dxz
3168 85 3.381336 5 Li dxz 143 -3.393196 7 Li dxz
3287 108 -0.882408 6 Li dxz 20 -0.868909 1 Li dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_1_tpss_0/
H A Dmetagga_li4h4_1_tpss_0.out1571 114 -2.622376 6 Li dxz 26 2.480107 1 Li dxz
1601 26 -4.279372 1 Li dxz 114 4.106460 6 Li dxz
1611 85 3.328811 5 Li dxz 143 -3.343103 7 Li dxz
1710 143 1.495460 7 Li dxz 85 -1.474059 5 Li dxz
1730 108 -0.881272 6 Li dxz 20 -0.867997 1 Li dxz
1870 114 -1.728485 6 Li dxz 26 1.689985 1 Li dxz
1881 79 -0.761726 5 Li dxz 137 0.758544 7 Li dxz
3158 26 -4.093554 1 Li dxz 114 3.921604 6 Li dxz
3168 85 3.381336 5 Li dxz 143 -3.393196 7 Li dxz
3287 108 -0.882408 6 Li dxz 20 -0.868909 1 Li dxz
[all …]
/dports/science/siesta/siesta-4.1.5/Tests/Reference/
H A Dfe_noncol_kp.out677 1 6 3dxz 1.24488 0.48415 -0.001 0.000 0.484
682 1 11 3dxz 0.03208 0.06015 0.004 0.000 0.060
694 2 6 3dxz 1.29628 0.12029 0.120 0.000 0.000
699 2 11 3dxz -0.01567 0.01913 0.019 0.000 0.000
711 3 6 3dxz 1.24488 0.48415 -0.001 -0.000 -0.484
716 3 11 3dxz 0.03208 0.06015 0.004 0.000 -0.060
H A Dfe_noncol_kp_pk.out643 1 6 3dxz 1.24486 0.48422 -0.001 -0.000 0.484
648 1 11 3dxz 0.03210 0.06019 0.004 -0.000 0.060
660 2 6 3dxz 1.29633 0.12019 0.120 -0.000 0.000
665 2 11 3dxz -0.01569 0.01913 0.019 -0.000 0.000
677 3 6 3dxz 1.24486 0.48422 -0.001 0.000 -0.484
682 3 11 3dxz 0.03210 0.06019 0.004 -0.000 -0.060
H A Dfe_nc_numberofeig.out654 1 6 3dxz 1.24489 0.48418 -0.001 -0.000 0.484
659 1 11 3dxz 0.03211 0.06019 0.004 -0.000 0.060
671 2 6 3dxz 1.29628 0.12018 0.120 0.000 -0.000
676 2 11 3dxz -0.01569 0.01912 0.019 0.000 -0.000
688 3 6 3dxz 1.24489 0.48418 -0.001 0.000 -0.484
693 3 11 3dxz 0.03211 0.06019 0.004 0.000 -0.060
H A Dfe_clust_noncollinear.out638 1 6 3dxz 1.24666 0.48501 -0.000 0.000 0.485
643 1 11 3dxz 0.03199 0.06031 0.004 0.000 0.060
655 2 6 3dxz 1.29866 0.11905 0.119 0.000 0.000
660 2 11 3dxz -0.01664 0.01893 0.019 0.000 0.000
672 3 6 3dxz 1.24666 0.48501 -0.000 0.000 -0.485
677 3 11 3dxz 0.03199 0.06031 0.004 0.000 -0.060
/dports/graphics/opencv/opencv-4.5.3/modules/imgproc/src/
H A Dlinefit.cpp107 float dx2, dy2, dz2, dxy, dxz, dyz; in fitLine3D_wods() local
171 dxz = xz - x0 * z0; in fitLine3D_wods()
178 det[2] = -dxz; in fitLine3D_wods()
/dports/science/siesta/siesta-4.1.5/Src/
H A Dm_trialorbitalclass.f90102 real(dp) :: dz2, dxz, dyz, dxy, dx2y2 local
163 dxz(x,y,z) = l2z1norm * z * x / sphere(x,y,z,2)
367 angular = dxz(x,y,z)
/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/trilinos/packages/rol/adapters/tpetra/test/sol/
H A Dtest_03.cpp210 ROL::Ptr<ROL::StdVector<RealT> > dxz, dvz, dyz; in main() local
214 dxz = ROL::makePtr<ROL::StdVector<RealT>>(dxz_ptr); in main()
228 ROL::Vector_SimOpt<RealT> dx(dxu, dxz); in main()
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_tpss_tpss/
H A Dmetagga_li4h4_0_tpss_tpss.out1118 26 0.828880 1 Li dxz 85 -0.828892 5 Li dxz
1119 114 0.828906 6 Li dxz 143 -0.828904 7 Li dxz
1162 26 -0.580101 1 Li dxz 114 0.580182 6 Li dxz
1172 26 -0.493585 1 Li dxz 114 0.493613 6 Li dxz
1182 85 0.606186 5 Li dxz 143 -0.606260 7 Li dxz
2095 26 -0.680518 1 Li dxz 85 0.680509 5 Li dxz
2096 114 -0.680509 6 Li dxz 143 0.680525 7 Li dxz
2107 26 -0.591662 1 Li dxz 85 0.591655 5 Li dxz
2157 85 0.540005 5 Li dxz 143 -0.540110 7 Li dxz
2166 85 0.543407 5 Li dxz 143 -0.543519 7 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_tpss_tpss/
H A Dmetagga_li4h4_0_tpss_tpss.out1118 26 0.828880 1 Li dxz 85 -0.828892 5 Li dxz
1119 114 0.828906 6 Li dxz 143 -0.828904 7 Li dxz
1162 26 -0.580101 1 Li dxz 114 0.580182 6 Li dxz
1172 26 -0.493585 1 Li dxz 114 0.493613 6 Li dxz
1182 85 0.606186 5 Li dxz 143 -0.606260 7 Li dxz
2095 26 -0.680518 1 Li dxz 85 0.680509 5 Li dxz
2096 114 -0.680509 6 Li dxz 143 0.680525 7 Li dxz
2107 26 -0.591662 1 Li dxz 85 0.591655 5 Li dxz
2157 85 0.540005 5 Li dxz 143 -0.540110 7 Li dxz
2166 85 0.543407 5 Li dxz 143 -0.543519 7 Li dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/broh_sodft/
H A Dbroh_sodft.out605 47 0.799100 3 Br dxz 53 0.591906 3 Br dxz
606 41 0.422694 3 Br dxz 45 -0.234100 3 Br dxx
625 47 0.225689 3 Br dxz 53 0.166374 3 Br dxz
794 47 0.799100 3 Br dxz 53 0.591906 3 Br dxz
795 41 0.422694 3 Br dxz 45 -0.234100 3 Br dxx
814 47 0.225689 3 Br dxz 53 0.166374 3 Br dxz
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/broh_sodft/
H A Dbroh_sodft.out605 47 0.799100 3 Br dxz 53 0.591906 3 Br dxz
606 41 0.422694 3 Br dxz 45 -0.234100 3 Br dxx
625 47 0.225689 3 Br dxz 53 0.166374 3 Br dxz
794 47 0.799100 3 Br dxz 53 0.591906 3 Br dxz
795 41 0.422694 3 Br dxz 45 -0.234100 3 Br dxx
814 47 0.225689 3 Br dxz 53 0.166374 3 Br dxz
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_1_tpss_tpss/
H A Dmetagga_li4h4_1_tpss_tpss.out2178 114 -2.807210 6 Li dxz 26 2.669548 1 Li dxz
2208 26 -4.283196 1 Li dxz 114 4.108627 6 Li dxz
2218 143 -3.366163 7 Li dxz 85 3.348599 5 Li dxz
2317 143 1.493354 7 Li dxz 85 -1.464363 5 Li dxz
2336 108 -0.907976 6 Li dxz 20 -0.894824 1 Li dxz
2338 26 0.762386 1 Li dxz 114 0.744782 6 Li dxz
2477 114 -1.773597 6 Li dxz 26 1.735678 1 Li dxz
2487 79 -0.759826 5 Li dxz 137 0.757451 7 Li dxz
3765 26 -4.333821 1 Li dxz 114 4.161428 6 Li dxz
3775 143 -3.384255 7 Li dxz 85 3.367337 5 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_1_tpss_tpss/
H A Dmetagga_li4h4_1_tpss_tpss.out2178 114 -2.807210 6 Li dxz 26 2.669548 1 Li dxz
2208 26 -4.283196 1 Li dxz 114 4.108627 6 Li dxz
2218 143 -3.366163 7 Li dxz 85 3.348599 5 Li dxz
2317 143 1.493354 7 Li dxz 85 -1.464363 5 Li dxz
2336 108 -0.907976 6 Li dxz 20 -0.894824 1 Li dxz
2338 26 0.762386 1 Li dxz 114 0.744782 6 Li dxz
2477 114 -1.773597 6 Li dxz 26 1.735678 1 Li dxz
2487 79 -0.759826 5 Li dxz 137 0.757451 7 Li dxz
3765 26 -4.333821 1 Li dxz 114 4.161428 6 Li dxz
3775 143 -3.384255 7 Li dxz 85 3.367337 5 Li dxz
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/
H A Dlow_lvl.f90171 PURE FUNCTION dxz(cost, phi) function
185 REAL(KIND = DP) :: dxz local
191 dxz = DSQRT(15.d0 / fpi) * sint * cost * COS(phi)
195 END FUNCTION dxz
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch3f_zora_shielding/
H A Dch3f_zora_shielding.out796 11 -0.505531 1 C px 16 0.349474 1 C dxz
805 16 1.607593 1 C dxz 30 -0.733106 2 F px
808 26 0.261428 2 F px 35 -0.144842 2 F dxz
838 16 0.689113 1 C dxz 39 -0.348901 3 H s
907 16 -0.553379 1 C dxz 40 0.479629 3 H s
938 16 0.066125 1 C dxz 3 0.058325 1 C px
965 35 1.742381 2 F dxz 16 0.418040 1 C dxz
999 35 0.053060 2 F dxz 7 -0.046988 1 C px
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch3f_zora_shielding/
H A Dch3f_zora_shielding.out796 11 -0.505531 1 C px 16 0.349474 1 C dxz
805 16 1.607593 1 C dxz 30 -0.733106 2 F px
808 26 0.261428 2 F px 35 -0.144842 2 F dxz
838 16 0.689113 1 C dxz 39 -0.348901 3 H s
907 16 -0.553379 1 C dxz 40 0.479629 3 H s
938 16 0.066125 1 C dxz 3 0.058325 1 C px
965 35 1.742381 2 F dxz 16 0.418040 1 C dxz
999 35 0.053060 2 F dxz 7 -0.046988 1 C px
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_1kr/
H A Dnwxc_tddft_1kr.out1481 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz
1991 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz
2508 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz
3027 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz
3540 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4051 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4538 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz
5048 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz
5537 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz
6042 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_1kr/
H A Dnwxc_ad_tddft_1kr.out1481 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz
1991 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz
2508 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz
3027 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz
3540 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4051 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4538 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz
5048 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz
5537 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz
6042 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_tddft_1kr/
H A Dnwxc_mx_tddft_1kr.out1481 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz
1991 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz
2508 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz
3027 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz
3540 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4051 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4538 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz
5048 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz
5537 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz
6042 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_tddft_1kr/
H A Dnwxc_tddft_1kr.out1481 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz
1991 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz
2508 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz
3027 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz
3540 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4051 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4538 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz
5048 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz
5537 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz
6042 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_tddft_1kr/
H A Dnwxc_mx_tddft_1kr.out1481 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz
1991 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz
2508 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz
3027 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz
3540 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4051 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4538 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz
5048 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz
5537 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz
6042 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_1kr/
H A Dnwxc_ad_tddft_1kr.out1481 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz
1991 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz
2508 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz
3027 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz
3540 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4051 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz
4538 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz
5048 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz
5537 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz
6042 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/o3-broken-symm/
H A Do3-broken-symm.out510 10 -0.455117 1 O dxx 12 0.375727 1 O dxz
516 12 1.674778 1 O dxz 10 0.217125 1 O dxx
530 12 0.222169 1 O dxz
604 10 -0.455117 1 O dxx 12 0.375727 1 O dxz
610 12 1.674778 1 O dxz 10 0.217125 1 O dxx
624 12 0.222169 1 O dxz
872 12 -0.252396 1 O dxz 14 0.212339 1 O dyz
878 12 1.401256 1 O dxz 14 -0.963166 1 O dyz
885 14 1.416616 1 O dyz 12 0.984223 1 O dxz
985 14 1.422529 1 O dyz 12 0.985754 1 O dxz
[all …]

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