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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_tddft_1xe/
H A Dnwxc_mx_tddft_1xe.out1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz
1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz
1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz
2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz
2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz
2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz
2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz
3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz
3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz
3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_tddft_1xe/
H A Dnwxc_tddft_1xe.out1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz
1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz
1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz
2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz
2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz
2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz
2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz
3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz
3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz
3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz
[all …]
/dports/science/openmx/openmx3.8/work/input_example/
H A DMol_MnO.out268 dxz 0 0.999812242 0.271376541 1.271188783 0.728435701
274 dxz 1 0.015100043 0.032647939 0.047747982 -0.017547897
298 dxz 0 -0.002613169 -0.002846047 -0.005459216 0.000232878
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/CH3OH2pWat_SMD_M062X/
H A DCH3OH2pWat_SMD_M062X.out615 7 0.104013 2 C pz 29 -0.051996 3 O dxz
737 14 -0.172942 2 C dxz 31 0.101006 3 O dyz
826 7 -0.331634 2 C pz 14 0.316581 2 C dxz
864 29 0.904486 3 O dxz 26 0.468986 3 O pz
865 14 -0.267676 2 C dxz 37 0.175950 6 H s
894 29 -0.847505 3 O dxz 14 -0.803732 2 C dxz
913 14 1.693819 2 C dxz 16 0.933788 2 C dyz
916 29 -0.179371 3 O dxz 7 0.151507 2 C pz
933 31 1.534898 3 O dyz 29 1.508355 3 O dxz
935 26 -0.930795 3 O pz 14 -0.187778 2 C dxz
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/CH3OH2pWat_SMD_M062X/
H A DCH3OH2pWat_SMD_M062X.out615 7 0.104013 2 C pz 29 -0.051996 3 O dxz
737 14 -0.172942 2 C dxz 31 0.101006 3 O dyz
826 7 -0.331634 2 C pz 14 0.316581 2 C dxz
864 29 0.904486 3 O dxz 26 0.468986 3 O pz
865 14 -0.267676 2 C dxz 37 0.175950 6 H s
894 29 -0.847505 3 O dxz 14 -0.803732 2 C dxz
913 14 1.693819 2 C dxz 16 0.933788 2 C dyz
916 29 -0.179371 3 O dxz 7 0.151507 2 C pz
933 31 1.534898 3 O dyz 29 1.508355 3 O dxz
935 26 -0.930795 3 O pz 14 -0.187778 2 C dxz
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_diag_to_cg_ub3lyp/
H A Dh2o_diag_to_cg_ub3lyp.out484 12 -0.088375 1 O dxz 17 -0.038175 2 H s
528 12 0.394988 1 O dxz 7 0.365968 1 O px
564 12 0.029537 1 O dxz
612 12 2.216985 1 O dxz 16 -0.969992 2 H s
653 12 -0.085456 1 O dxz 17 -0.046790 2 H s
697 12 0.390882 1 O dxz 7 0.370017 1 O px
733 12 0.031590 1 O dxz
781 12 2.217817 1 O dxz 16 -0.968119 2 H s
1058 12 -0.086298 1 O dxz 17 -0.041180 2 H s
1138 12 0.026561 1 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_diag_to_cg_ub3lyp/
H A Dh2o_diag_to_cg_ub3lyp.out484 12 -0.088375 1 O dxz 17 -0.038175 2 H s
528 12 0.394988 1 O dxz 7 0.365968 1 O px
564 12 0.029537 1 O dxz
612 12 2.216985 1 O dxz 16 -0.969992 2 H s
653 12 -0.085456 1 O dxz 17 -0.046790 2 H s
697 12 0.390882 1 O dxz 7 0.370017 1 O px
733 12 0.031590 1 O dxz
781 12 2.217817 1 O dxz 16 -0.968119 2 H s
1058 12 -0.086298 1 O dxz 17 -0.041180 2 H s
1138 12 0.026561 1 O dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/qmd_props/
H A Dqmd_props.out457 12 -0.061824 1 O dxz
504 12 0.027189 1 O dxz
867 12 -0.062037 1 O dxz
914 12 0.027304 1 O dxz
1290 12 -0.062194 1 O dxz
1337 12 0.027432 1 O dxz
1713 12 -0.062293 1 O dxz
1760 12 0.027574 1 O dxz
2137 12 -0.062331 1 O dxz
2184 12 0.027726 1 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/qmd_props/
H A Dqmd_props.out457 12 -0.061824 1 O dxz
504 12 0.027189 1 O dxz
867 12 -0.062037 1 O dxz
914 12 0.027304 1 O dxz
1290 12 -0.062194 1 O dxz
1337 12 0.027432 1 O dxz
1713 12 -0.062293 1 O dxz
1760 12 0.027574 1 O dxz
2137 12 -0.062331 1 O dxz
2184 12 0.027726 1 O dxz
[all …]
/dports/science/cdcl/dcl-5.4.8-C/src/grph2/uwpack/
H A Duwqgxi.g20 real uxminz, uxmaxz, dxz, xpz[@MAXNGRID];
69 xnorm = (uxx - uwblkx_1.uxminz) / uwblkx_1.dxz;
H A Duwsgxa.g20 real uxminz, uxmaxz, dxz, xpz[@MAXNGRID];
92 uwblkx_1.dxz = (*uxmax - *uxmin) / (*nx - 1);
/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/test_pwscf_postprocessor_analyzers_files/
H A Dpwf.out124 …spin up = 3.9989, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, d…
127 …spin down = 1.9988, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, d…
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/ch4-scf-dft-prop/
H A Dch4-scf-dft-prop.out934 16 -0.475259 1 C dxz 15 0.471537 1 C dxy
944 15 0.475717 1 C dxy 16 0.472481 1 C dxz
988 12 0.528026 1 C py 16 -0.481452 1 C dxz
997 19 0.590411 1 C dzz 16 0.583144 1 C dxz
1007 12 -0.450995 1 C py 16 0.379446 1 C dxz
1028 16 0.492049 1 C dxz 17 -0.493666 1 C dyy
1037 21 0.512752 2 H s 16 -0.482979 1 C dxz
1054 15 1.245985 1 C dxy 16 1.240627 1 C dxz
1064 16 -1.245964 1 C dxz 15 1.239301 1 C dxy
1105 16 -0.680451 1 C dxz 19 -0.673779 1 C dzz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/ch4-scf-dft-prop/
H A Dch4-scf-dft-prop.out934 16 -0.475259 1 C dxz 15 0.471537 1 C dxy
944 15 0.475717 1 C dxy 16 0.472481 1 C dxz
988 12 0.528026 1 C py 16 -0.481452 1 C dxz
997 19 0.590411 1 C dzz 16 0.583144 1 C dxz
1007 12 -0.450995 1 C py 16 0.379446 1 C dxz
1028 16 0.492049 1 C dxz 17 -0.493666 1 C dyy
1037 21 0.512752 2 H s 16 -0.482979 1 C dxz
1054 15 1.245985 1 C dxy 16 1.240627 1 C dxz
1064 16 -1.245964 1 C dxz 15 1.239301 1 C dxy
1105 16 -0.680451 1 C dxz 19 -0.673779 1 C dzz
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/checkpoints/fe_postw90/
H A DFe.win15 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_spin/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_vscf/
H A Dh2o_vscf.out1272 12 0.207100 1 O dxz
5331 12 0.207100 1 O dxz
5585 12 0.151539 1 O dxz
5853 12 0.187372 1 O dxz
6944 12 -0.224432 1 O dxz
8791 12 0.161434 1 O dxz
9056 12 0.191673 1 O dxz
9321 12 0.216999 1 O dxz
9588 12 0.237651 1 O dxz
13034 12 0.206555 1 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_vscf/
H A Dh2o_vscf.out1272 12 0.207100 1 O dxz
5331 12 0.207100 1 O dxz
5585 12 0.151539 1 O dxz
5853 12 0.187372 1 O dxz
6944 12 -0.224432 1 O dxz
8791 12 0.161434 1 O dxz
9056 12 0.191673 1 O dxz
9321 12 0.216999 1 O dxz
9588 12 0.237651 1 O dxz
13034 12 0.206555 1 O dxz
[all …]
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kpathmorbcurv/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kslicemorb/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_morb/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_morbandahc/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_ahc/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kpathcurv/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz
/dports/science/wannier90/wannier90-3.1.0/test-suite/tests/testpostw90_fe_kslicecurv/
H A DFe.win17 Fe: sp3d2;dxy;dxz;dyz

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