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/dports/graphics/mirtk/MIRTK-2.0.0-122-g38210fa/Modules/Image/src/
H A DHessianImageFilter.cc69 double dxx, dxy, dxz, dyy, dyz, dzz, dii, dij, dik, djj, djk, dkk; in Run() local
121 …dxz = (input->Get(x2, y, z2) - input->Get(x2, y, z1) - input->Get(x1, y, z2) + input->Get(x1, y, z… in Run()
123 dxz = .0; in Run()
159 dxz /= input->XSize(); in Run()
167 dxz /= input->ZSize(); in Run()
177 dii = dxx, dij = dxy, dik = dxz, djj = dyy, djk = dyz, dkk = dzz; in Run()
180 …dxz = R(0, 2) * (R(0, 0) * dii + R(1, 0) * dij + R(2, 0) * dik) + R(1, 2) * (R(0, 0) * dij + R(1, … in Run()
194 output->PutAsDouble(x, y, z, 0, dxz); in Run()
208 output->PutAsDouble(x, y, z, 2, dxz); in Run()
216 output->PutAsDouble(x, y, z, 2, dxz); in Run()
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1xe/
H A Dnwxc_ad_nwdft_1xe.out1332 30 -0.505752 1 Xe dxz 24 0.203218 1 Xe dxz
1338 30 1.701591 1 Xe dxz 24 -0.683722 1 Xe dxz
1671 30 1.780469 1 Xe dxz 24 -0.714148 1 Xe dxz
2340 30 1.712164 1 Xe dxz 24 -0.685568 1 Xe dxz
2451 36 1.789866 1 Xe dxz 30 0.611455 1 Xe dxz
3005 30 0.533672 1 Xe dxz 24 -0.214067 1 Xe dxz
3012 30 1.777128 1 Xe dxz 24 -0.712844 1 Xe dxz
3765 36 1.721554 1 Xe dxz 30 0.589575 1 Xe dxz
4021 30 1.820918 1 Xe dxz 24 -0.730208 1 Xe dxz
4354 30 1.844955 1 Xe dxz 24 -0.739851 1 Xe dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1xe/
H A Dnwxc_ad_nwdft_1xe.out1332 30 -0.505752 1 Xe dxz 24 0.203218 1 Xe dxz
1338 30 1.701591 1 Xe dxz 24 -0.683722 1 Xe dxz
1671 30 1.780469 1 Xe dxz 24 -0.714148 1 Xe dxz
2340 30 1.712164 1 Xe dxz 24 -0.685568 1 Xe dxz
2451 36 1.789866 1 Xe dxz 30 0.611455 1 Xe dxz
3005 30 0.533672 1 Xe dxz 24 -0.214067 1 Xe dxz
3012 30 1.777128 1 Xe dxz 24 -0.712844 1 Xe dxz
3765 36 1.721554 1 Xe dxz 30 0.589575 1 Xe dxz
4021 30 1.820918 1 Xe dxz 24 -0.730208 1 Xe dxz
4354 30 1.844955 1 Xe dxz 24 -0.739851 1 Xe dxz
[all …]
/dports/science/openmx/openmx3.8/work/geoopt_example/
H A DB2C62_EF.out6445 dxz 0 0.021041491 0.021041491 0.042082983 0.000000000
6469 dxz 0 0.016108084 0.016108084 0.032216167 0.000000000
6493 dxz 0 0.015000832 0.015000832 0.030001664 0.000000000
6517 dxz 0 0.016108086 0.016108086 0.032216171 0.000000000
6541 dxz 0 0.021041492 0.021041492 0.042082984 0.000000000
6565 dxz 0 0.018552711 0.018552711 0.037105422 0.000000000
6589 dxz 0 0.021014203 0.021014203 0.042028407 0.000000000
6613 dxz 0 0.018552709 0.018552709 0.037105419 0.000000000
6637 dxz 0 0.018626323 0.018626323 0.037252647 0.000000000
6661 dxz 0 0.018964358 0.018964358 0.037928716 0.000000000
[all …]
H A DB2C62_RF.out6443 dxz 0 0.021040749 0.021040749 0.042081498 0.000000000
6467 dxz 0 0.016108522 0.016108522 0.032217043 0.000000000
6491 dxz 0 0.014999898 0.014999898 0.029999797 0.000000000
6515 dxz 0 0.016108523 0.016108523 0.032217046 0.000000000
6539 dxz 0 0.021040754 0.021040754 0.042081508 0.000000000
6563 dxz 0 0.018552475 0.018552475 0.037104950 0.000000000
6587 dxz 0 0.021014657 0.021014657 0.042029314 0.000000000
6611 dxz 0 0.018552473 0.018552473 0.037104947 0.000000000
6635 dxz 0 0.018626710 0.018626710 0.037253419 0.000000000
6659 dxz 0 0.018963931 0.018963931 0.037927863 0.000000000
[all …]
H A DB2C62_BFGS.out6512 dxz 0 0.021041850 0.021041850 0.042083700 0.000000000
6536 dxz 0 0.016108658 0.016108658 0.032217316 0.000000000
6560 dxz 0 0.015000678 0.015000678 0.030001356 0.000000000
6584 dxz 0 0.016108663 0.016108663 0.032217326 0.000000000
6608 dxz 0 0.021041857 0.021041857 0.042083714 0.000000000
6632 dxz 0 0.018551127 0.018551127 0.037102255 0.000000000
6656 dxz 0 0.021013952 0.021013952 0.042027905 0.000000000
6680 dxz 0 0.018551131 0.018551131 0.037102262 0.000000000
6704 dxz 0 0.018626809 0.018626809 0.037253619 0.000000000
6728 dxz 0 0.018964447 0.018964447 0.037928894 0.000000000
[all …]
H A DB2C62_DIIS.out6506 dxz 0 0.021044255 0.021044255 0.042088510 0.000000000
6530 dxz 0 0.016106640 0.016106640 0.032213280 0.000000000
6554 dxz 0 0.015003798 0.015003798 0.030007597 0.000000000
6578 dxz 0 0.016106638 0.016106638 0.032213277 0.000000000
6602 dxz 0 0.021044257 0.021044257 0.042088514 0.000000000
6626 dxz 0 0.018551779 0.018551779 0.037103558 0.000000000
6650 dxz 0 0.021013336 0.021013336 0.042026672 0.000000000
6674 dxz 0 0.018551792 0.018551792 0.037103584 0.000000000
6698 dxz 0 0.018626007 0.018626007 0.037252014 0.000000000
6722 dxz 0 0.018965419 0.018965419 0.037930837 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/large_example/
H A DB2C62_Band.out6424 dxz 0 0.021041488 0.021041488 0.042082976 0.000000000
6448 dxz 0 0.016108084 0.016108084 0.032216168 0.000000000
6472 dxz 0 0.015000833 0.015000833 0.030001667 0.000000000
6496 dxz 0 0.016108085 0.016108085 0.032216171 0.000000000
6520 dxz 0 0.021041483 0.021041483 0.042082966 0.000000000
6544 dxz 0 0.018552707 0.018552707 0.037105414 0.000000000
6568 dxz 0 0.021014206 0.021014206 0.042028412 0.000000000
6592 dxz 0 0.018552709 0.018552709 0.037105418 0.000000000
6616 dxz 0 0.018626323 0.018626323 0.037252646 0.000000000
6640 dxz 0 0.018964357 0.018964357 0.037928715 0.000000000
[all …]
H A DnsV4Bz5.out897 dxz 0 0.005057722 0.005057722 0.010115444 0.000000000
921 dxz 0 0.012843786 0.012843786 0.025687573 0.000000000
945 dxz 0 0.012843786 0.012843786 0.025687573 0.000000000
969 dxz 0 0.005057722 0.005057722 0.010115444 0.000000000
993 dxz 0 0.012843786 0.012843786 0.025687573 0.000000000
1017 dxz 0 0.012843786 0.012843786 0.025687573 0.000000000
1041 dxz 0 0.006446467 0.006446467 0.012892934 0.000000000
1065 dxz 0 0.014824820 0.014824820 0.029649641 0.000000000
1089 dxz 0 0.014824820 0.014824820 0.029649641 0.000000000
1113 dxz 0 0.006446467 0.006446467 0.012892934 0.000000000
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/c2h4/
H A Dc2h4-c1.out576 22 -0.438960 1 C dxz 59 0.438960 2 C dyz
586 22 0.511483 1 C dxz 59 0.511483 2 C dyz
647 22 0.926577 1 C dxz 59 0.926577 2 C dyz
657 22 -0.879089 1 C dxz 59 0.879089 2 C dyz
705 22 -0.632381 1 C dxz 59 0.632381 2 C dyz
715 22 0.702290 1 C dxz 59 0.702290 2 C dyz
1164 112 -0.571643 5 H dxz 127 0.571643 6 H dxz
1191 112 -0.691238 5 H dxz 127 0.691238 6 H dxz
1393 112 -0.715033 5 H dxz 127 0.715033 6 H dxz
1414 82 0.725788 3 H dxz 97 -0.725788 4 H dxz
[all …]
H A Dc2h4.out1274 57 3.112640 2 C dxz 22 2.312796 1 C dxz
1464 57 1.838266 2 C dxz 22 1.790309 1 C dxz
1514 22 2.391813 1 C dxz 57 2.229005 2 C dxz
1578 82 -0.708169 3 H dxz 97 -0.708169 4 H dxz
3058 57 0.761812 2 C dxz 22 0.669809 1 C dxz
3086 57 1.252052 2 C dxz 22 -0.998949 1 C dxz
3416 57 2.385965 2 C dxz 22 2.115517 1 C dxz
3496 57 3.143246 2 C dxz 22 2.463064 1 C dxz
3626 22 1.209103 1 C dxz 57 1.158865 2 C dxz
3696 57 1.869640 2 C dxz 22 1.745202 1 C dxz
[all …]
H A Dc2h4-c2v.out626 22 -0.575146 1 C dxz 66 0.411193 2 C fxzz
676 88 1.339996 4 H s 22 -1.078854 1 C dxz
677 46 -0.804989 2 C px 57 -0.348961 2 C dxz
722 88 2.612532 4 H s 22 -1.401721 1 C dxz
761 57 0.808561 2 C dxz 107 0.777058 5 H px
1130 112 0.326834 5 H dxz 127 -0.326834 6 H dxz
1177 22 3.376298 1 C dxz 57 1.300898 2 C dxz
1239 112 -0.548351 5 H dxz 127 0.548351 6 H dxz
1450 112 -0.641574 5 H dxz 127 0.641574 6 H dxz
1530 112 0.917442 5 H dxz 127 0.917442 6 H dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/c2h4/
H A Dc2h4-c1.out576 22 -0.438960 1 C dxz 59 0.438960 2 C dyz
586 22 0.511483 1 C dxz 59 0.511483 2 C dyz
647 22 0.926577 1 C dxz 59 0.926577 2 C dyz
657 22 -0.879089 1 C dxz 59 0.879089 2 C dyz
705 22 -0.632381 1 C dxz 59 0.632381 2 C dyz
715 22 0.702290 1 C dxz 59 0.702290 2 C dyz
1164 112 -0.571643 5 H dxz 127 0.571643 6 H dxz
1191 112 -0.691238 5 H dxz 127 0.691238 6 H dxz
1393 112 -0.715033 5 H dxz 127 0.715033 6 H dxz
1414 82 0.725788 3 H dxz 97 -0.725788 4 H dxz
[all …]
H A Dc2h4.out1274 57 3.112640 2 C dxz 22 2.312796 1 C dxz
1464 57 1.838266 2 C dxz 22 1.790309 1 C dxz
1514 22 2.391813 1 C dxz 57 2.229005 2 C dxz
1578 82 -0.708169 3 H dxz 97 -0.708169 4 H dxz
3058 57 0.761812 2 C dxz 22 0.669809 1 C dxz
3086 57 1.252052 2 C dxz 22 -0.998949 1 C dxz
3416 57 2.385965 2 C dxz 22 2.115517 1 C dxz
3496 57 3.143246 2 C dxz 22 2.463064 1 C dxz
3626 22 1.209103 1 C dxz 57 1.158865 2 C dxz
3696 57 1.869640 2 C dxz 22 1.745202 1 C dxz
[all …]
H A Dc2h4-c2v.out626 22 -0.575146 1 C dxz 66 0.411193 2 C fxzz
676 88 1.339996 4 H s 22 -1.078854 1 C dxz
677 46 -0.804989 2 C px 57 -0.348961 2 C dxz
722 88 2.612532 4 H s 22 -1.401721 1 C dxz
761 57 0.808561 2 C dxz 107 0.777058 5 H px
1130 112 0.326834 5 H dxz 127 -0.326834 6 H dxz
1177 22 3.376298 1 C dxz 57 1.300898 2 C dxz
1239 112 -0.548351 5 H dxz 127 0.548351 6 H dxz
1450 112 -0.641574 5 H dxz 127 0.641574 6 H dxz
1530 112 0.917442 5 H dxz 127 0.917442 6 H dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4sb/
H A Dnwxc_nwdft_4sb.out1888 30 1.804592 1 Sb dxz 24 -0.667681 1 Sb dxz
2390 30 1.783186 1 Sb dxz 24 -0.658675 1 Sb dxz
2601 30 1.794360 1 Sb dxz 24 -0.662542 1 Sb dxz
3275 30 1.694424 1 Sb dxz 24 -0.625671 1 Sb dxz
3766 30 1.684760 1 Sb dxz 24 -0.621101 1 Sb dxz
4432 30 1.674674 1 Sb dxz 24 -0.617418 1 Sb dxz
4441 30 0.513208 1 Sb dxz 24 -0.189209 1 Sb dxz
5327 30 1.817741 1 Sb dxz 24 -0.671212 1 Sb dxz
5833 30 1.799809 1 Sb dxz 24 -0.662458 1 Sb dxz
5923 36 1.798083 1 Sb dxz 30 -0.583130 1 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4sb/
H A Dnwxc_nwdft_4sb.out1888 30 1.804592 1 Sb dxz 24 -0.667681 1 Sb dxz
2390 30 1.783186 1 Sb dxz 24 -0.658675 1 Sb dxz
2601 30 1.794360 1 Sb dxz 24 -0.662542 1 Sb dxz
3275 30 1.694424 1 Sb dxz 24 -0.625671 1 Sb dxz
3766 30 1.684760 1 Sb dxz 24 -0.621101 1 Sb dxz
4432 30 1.674674 1 Sb dxz 24 -0.617418 1 Sb dxz
4441 30 0.513208 1 Sb dxz 24 -0.189209 1 Sb dxz
5327 30 1.817741 1 Sb dxz 24 -0.671212 1 Sb dxz
5833 30 1.799809 1 Sb dxz 24 -0.662458 1 Sb dxz
5923 36 1.798083 1 Sb dxz 30 -0.583130 1 Sb dxz
[all …]
/dports/science/tinker/tinker/utility/
H A Dmoveaxes.f98 real*8 dxz,dyz,dzz local
130 dxz = dx / r
147 dotxz = dxz2*dxz + dyz2*dyz + dzz2*dzz
148 dxx2 = dxz2 - dotxz*dxz
161 a(3,1) = dxz*dxx1 + dyz*dyx1 + dzz*dzx1
163 a(3,3) = dxz*dxz1 + dy *dyz1 + dzz*dzz1
/dports/math/freefem++/FreeFem-sources-4.6/unit/base/
H A Ddxz.edp5 cout << functionDEFINITION << "dxz" << endl;
19 du0 = dxz(u0);
33 du1 = dxz(u1);
47 du2 = dxz(u2);
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1xe/
H A Dnwxc_mx_nwdft_1xe.out1320 30 1.628579 1 Xe dxz 24 -0.654385 1 Xe dxz
1684 30 0.522321 1 Xe dxz 24 -0.209503 1 Xe dxz
1710 30 1.716769 1 Xe dxz 24 -0.688598 1 Xe dxz
2066 30 1.821595 1 Xe dxz 24 -0.730677 1 Xe dxz
2435 30 1.827951 1 Xe dxz 24 -0.731931 1 Xe dxz
2544 36 1.746694 1 Xe dxz 30 0.596707 1 Xe dxz
3154 30 1.841057 1 Xe dxz 24 -0.738487 1 Xe dxz
3884 30 1.847028 1 Xe dxz 24 -0.740900 1 Xe dxz
3981 36 1.758642 1 Xe dxz 30 0.602276 1 Xe dxz
4967 30 1.834200 1 Xe dxz 24 -0.736937 1 Xe dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1xe/
H A Dnwxc_mx_nwdft_1xe.out1320 30 1.628579 1 Xe dxz 24 -0.654385 1 Xe dxz
1684 30 0.522321 1 Xe dxz 24 -0.209503 1 Xe dxz
1710 30 1.716769 1 Xe dxz 24 -0.688598 1 Xe dxz
2066 30 1.821595 1 Xe dxz 24 -0.730677 1 Xe dxz
2435 30 1.827951 1 Xe dxz 24 -0.731931 1 Xe dxz
2544 36 1.746694 1 Xe dxz 30 0.596707 1 Xe dxz
3154 30 1.841057 1 Xe dxz 24 -0.738487 1 Xe dxz
3884 30 1.847028 1 Xe dxz 24 -0.740900 1 Xe dxz
3981 36 1.758642 1 Xe dxz 30 0.602276 1 Xe dxz
4967 30 1.834200 1 Xe dxz 24 -0.736937 1 Xe dxz
[all …]
/dports/graphics/dataplot/dataplot-2c1b27601a3b7523449de612613eadeead9a8f70/lib/macros/
H A DCOMPARATIVE_K1_ANALYSIS.DP52 delete dxz; let dxz = distinct xz
53 delete ndxz; let ndxz = number dxz
54 delete mindxz; let mindxz = minimum dxz
55 delete maxdxz; let maxdxz = maximum dxz
80 loop for jz = 1 1 ^ndxz; let j2z = dxz(jz); let mz(jz) = mean yz subset xz ^j2z; end loop
82 plot mz dxz
95 loop for jz = 1 1 ^ndxz; let j2z = dxz(jz); let mz(jz) = mean yz subset xz ^j2z; end loop
97 plot mz dxz
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4as/
H A Dnwxc_ad_nwdft_4as.out7214 26 1.719889 1 As dxz 20 -0.434795 1 As dxz
7952 26 1.740533 1 As dxz 20 -0.415828 1 As dxz
8298 26 1.763101 1 As dxz 20 -0.431351 1 As dxz
11769 26 1.750606 1 As dxz 20 -0.413336 1 As dxz
12117 26 1.596294 1 As dxz 20 -0.399559 1 As dxz
13736 26 1.749768 1 As dxz 20 -0.441193 1 As dxz
16087 26 1.646483 1 As dxz 20 -0.391185 1 As dxz
17560 26 1.760998 1 As dxz 20 -0.431080 1 As dxz
18647 26 1.700198 1 As dxz 20 -0.421575 1 As dxz
19176 26 1.745034 1 As dxz 20 -0.430129 1 As dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4as/
H A Dnwxc_ad_nwdft_4as.out7214 26 1.719889 1 As dxz 20 -0.434795 1 As dxz
7952 26 1.740533 1 As dxz 20 -0.415828 1 As dxz
8298 26 1.763101 1 As dxz 20 -0.431351 1 As dxz
11769 26 1.750606 1 As dxz 20 -0.413336 1 As dxz
12117 26 1.596294 1 As dxz 20 -0.399559 1 As dxz
13736 26 1.749768 1 As dxz 20 -0.441193 1 As dxz
16087 26 1.646483 1 As dxz 20 -0.391185 1 As dxz
17560 26 1.760998 1 As dxz 20 -0.431080 1 As dxz
18647 26 1.700198 1 As dxz 20 -0.421575 1 As dxz
19176 26 1.745034 1 As dxz 20 -0.430129 1 As dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/bf_cis/
H A Dbf_cis.out647 27 -1.205148 2 F dxz 12 -0.968154 1 B dxz
656 27 1.670235 2 F dxz 12 1.341782 1 B dxz
1262 27 1.613469 2 F dxz 12 1.206332 1 B dxz
1273 27 -0.911120 2 F dxz 12 -0.681211 1 B dxz
1700 27 -0.097501 2 F dxz 12 0.036410 1 B dxz
1840 27 1.725077 2 F dxz 12 1.315564 1 B dxz
1851 27 0.777049 2 F dxz 12 0.592587 1 B dxz
2457 27 0.111978 2 F dxz 12 0.085146 1 B dxz
2464 27 1.882289 2 F dxz 12 1.431263 1 B dxz
3030 27 -1.109587 2 F dxz 12 -0.843261 1 B dxz
[all …]

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