/dports/science/py-scipy/scipy-1.7.1/scipy/interpolate/fitpack/ |
H A D | fpopdi.f | 59 real*8 delta(3),dzz(3),sum(3),a(6,6),g(6) local 100 dzz(1) = dz(1) 101 dzz(2) = dz(2) 102 dzz(3) = dz(3) 126 dzz(l) = dz(l)+step1 133 dzz(l) = dz(l)-step1 143 dzz(l) = dz(l) 149 dzz(l1) = dz(l1)+step1 154 dzz(l2) = dz(l2)+step2 162 dzz(l2) = dz(l2) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/u_sodft/ |
H A D | u_sodft.out | 1382 38 1.081721 -0.000374 1 U dzz 44 -0.951112 0.000329 1 U dzz 1392 112 0.047364 0.992067 1 U dzz 118 -0.041645 -0.872283 1 U dzz 1441 38 -1.411273 0.000783 1 U dzz 44 1.163528 -0.000645 1 U dzz 1912 26 1.591637 -0.239235 1 U dzz 38 1.500614 -0.225554 1 U dzz 2004 32 5.801358 -0.000000 1 U dzz 26 3.873974 0.000000 1 U dzz 2014 106 3.664253 -4.497666 1 U dzz 100 2.446879 -3.003407 1 U dzz 2064 112 -3.271364 1.976096 1 U dzz 100 3.182716 -1.922548 1 U dzz 2074 38 -3.821881 -0.000000 1 U dzz 26 3.718316 0.000000 1 U dzz 3088 112 -0.896871 -0.510985 1 U dzz 118 0.788581 0.449287 1 U dzz 3098 38 -1.120904 -0.000672 1 U dzz 44 0.985563 0.000591 1 U dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/u_sodft/ |
H A D | u_sodft.out | 1382 38 1.081721 -0.000374 1 U dzz 44 -0.951112 0.000329 1 U dzz 1392 112 0.047364 0.992067 1 U dzz 118 -0.041645 -0.872283 1 U dzz 1441 38 -1.411273 0.000783 1 U dzz 44 1.163528 -0.000645 1 U dzz 1912 26 1.591637 -0.239235 1 U dzz 38 1.500614 -0.225554 1 U dzz 2004 32 5.801358 -0.000000 1 U dzz 26 3.873974 0.000000 1 U dzz 2014 106 3.664253 -4.497666 1 U dzz 100 2.446879 -3.003407 1 U dzz 2064 112 -3.271364 1.976096 1 U dzz 100 3.182716 -1.922548 1 U dzz 2074 38 -3.821881 -0.000000 1 U dzz 26 3.718316 0.000000 1 U dzz 3088 112 -0.896871 -0.510985 1 U dzz 118 0.788581 0.449287 1 U dzz 3098 38 -1.120904 -0.000672 1 U dzz 44 0.985563 0.000591 1 U dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4sb/ |
H A D | nwxc_ad_nwdft_4sb.out | 1945 39 0.211355 1 Sb dzz 1964 33 0.168923 1 Sb dzz 2319 39 -0.202327 1 Sb dzz 2413 27 0.174957 1 Sb dzz 3526 33 0.223630 1 Sb dzz 3734 39 -0.185046 1 Sb dzz 4220 27 0.155067 1 Sb dzz 4333 33 0.181626 1 Sb dzz 4705 39 0.180928 1 Sb dzz 4784 33 -0.157918 1 Sb dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4sb/ |
H A D | nwxc_ad_nwdft_4sb.out | 1945 39 0.211355 1 Sb dzz 1964 33 0.168923 1 Sb dzz 2319 39 -0.202327 1 Sb dzz 2413 27 0.174957 1 Sb dzz 3526 33 0.223630 1 Sb dzz 3734 39 -0.185046 1 Sb dzz 4220 27 0.155067 1 Sb dzz 4333 33 0.181626 1 Sb dzz 4705 39 0.180928 1 Sb dzz 4784 33 -0.157918 1 Sb dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 793 d2ang(n,dzz,k2(dzz)) = fac2(dzz) * ang(n,k) 1055 d2chi(n,dzz,1) = drad(dzz,n) 1068 d2chi(n,dzz,1) = drad(dzz,n) 1582 v(dzz,Ax) = ang(n,Ax)*drad(dzz,n) 1588 v(dzz,Ay) = ang(n,Ay)*drad(dzz,n) 1594 v(dzz,Az) = ang(n,Az)*drad(dzz,n) 2202 d2chi(n,dzz,iang ) = d2chi(n,dzz,iang ) 2223 d2chi(n,dzz,iang+1) = d2chi(n,dzz,iang+1) 2244 d2chi(n,dzz,iang+2) = d2chi(n,dzz,iang+2) 2287 d2chi(n,dzz,iang ) = d2chi(n,dzz,iang ) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_eval_basis.F | 793 d2ang(n,dzz,k2(dzz)) = fac2(dzz) * ang(n,k) 1055 d2chi(n,dzz,1) = drad(dzz,n) 1068 d2chi(n,dzz,1) = drad(dzz,n) 1582 v(dzz,Ax) = ang(n,Ax)*drad(dzz,n) 1588 v(dzz,Ay) = ang(n,Ay)*drad(dzz,n) 1594 v(dzz,Az) = ang(n,Az)*drad(dzz,n) 2202 d2chi(n,dzz,iang ) = d2chi(n,dzz,iang ) 2223 d2chi(n,dzz,iang+1) = d2chi(n,dzz,iang+1) 2244 d2chi(n,dzz,iang+2) = d2chi(n,dzz,iang+2) 2287 d2chi(n,dzz,iang ) = d2chi(n,dzz,iang ) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4sb/ |
H A D | nwxc_mx_nwdft_4sb.out | 1722 39 0.171161 1 Sb dzz 2238 27 -0.193246 1 Sb dzz 2874 33 -0.262341 1 Sb dzz 3657 27 -0.162344 1 Sb dzz 5058 39 -0.185866 1 Sb dzz 5473 33 0.150322 1 Sb dzz 5600 27 0.241909 1 Sb dzz 5682 33 0.162215 1 Sb dzz 5691 39 0.163200 1 Sb dzz 6182 33 -0.151334 1 Sb dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4sb/ |
H A D | nwxc_mx_nwdft_4sb.out | 1722 39 0.171161 1 Sb dzz 2238 27 -0.193246 1 Sb dzz 2874 33 -0.262341 1 Sb dzz 3657 27 -0.162344 1 Sb dzz 5058 39 -0.185866 1 Sb dzz 5473 33 0.150322 1 Sb dzz 5600 27 0.241909 1 Sb dzz 5682 33 0.162215 1 Sb dzz 5691 39 0.163200 1 Sb dzz 6182 33 -0.151334 1 Sb dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1xe/ |
H A D | nwxc_ad_nwdft_1xe.out | 1648 33 -0.214040 1 Xe dzz 1771 39 -0.243305 1 Xe dzz 3795 33 -0.187281 1 Xe dzz 5625 33 0.158437 1 Xe dzz 5957 33 -0.161908 1 Xe dzz 6036 33 0.172630 1 Xe dzz 6897 33 -0.278007 1 Xe dzz 7623 33 -0.156094 1 Xe dzz 8575 33 -0.176006 1 Xe dzz 8872 33 -0.167846 1 Xe dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1xe/ |
H A D | nwxc_ad_nwdft_1xe.out | 1648 33 -0.214040 1 Xe dzz 1771 39 -0.243305 1 Xe dzz 3795 33 -0.187281 1 Xe dzz 5625 33 0.158437 1 Xe dzz 5957 33 -0.161908 1 Xe dzz 6036 33 0.172630 1 Xe dzz 6897 33 -0.278007 1 Xe dzz 7623 33 -0.156094 1 Xe dzz 8575 33 -0.176006 1 Xe dzz 8872 33 -0.167846 1 Xe dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4sb/ |
H A D | nwxc_nwdft_4sb.out | 1853 27 -0.169970 1 Sb dzz 2570 27 -0.158812 1 Sb dzz 2602 33 0.231603 1 Sb dzz 3074 33 0.179519 1 Sb dzz 3083 27 -0.172050 1 Sb dzz 3296 27 -0.188604 1 Sb dzz 5321 33 -0.212502 1 Sb dzz 6024 33 -0.158044 1 Sb dzz 6833 39 0.162242 1 Sb dzz 7171 33 -0.168457 1 Sb dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4sb/ |
H A D | nwxc_nwdft_4sb.out | 1853 27 -0.169970 1 Sb dzz 2570 27 -0.158812 1 Sb dzz 2602 33 0.231603 1 Sb dzz 3074 33 0.179519 1 Sb dzz 3083 27 -0.172050 1 Sb dzz 3296 27 -0.188604 1 Sb dzz 5321 33 -0.212502 1 Sb dzz 6024 33 -0.158044 1 Sb dzz 6833 39 0.162242 1 Sb dzz 7171 33 -0.168457 1 Sb dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1xe/ |
H A D | nwxc_mx_nwdft_1xe.out | 1694 33 -0.159036 1 Xe dzz 2060 33 -0.216366 1 Xe dzz 2429 33 -0.151732 1 Xe dzz 2522 33 -0.220845 1 Xe dzz 3125 33 -0.245631 1 Xe dzz 3862 27 0.179443 1 Xe dzz 4350 33 0.156360 1 Xe dzz 4595 33 -0.188650 1 Xe dzz 4953 27 0.292688 1 Xe dzz 5073 33 -0.225117 1 Xe dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1xe/ |
H A D | nwxc_mx_nwdft_1xe.out | 1694 33 -0.159036 1 Xe dzz 2060 33 -0.216366 1 Xe dzz 2429 33 -0.151732 1 Xe dzz 2522 33 -0.220845 1 Xe dzz 3125 33 -0.245631 1 Xe dzz 3862 27 0.179443 1 Xe dzz 4350 33 0.156360 1 Xe dzz 4595 33 -0.188650 1 Xe dzz 4953 27 0.292688 1 Xe dzz 5073 33 -0.225117 1 Xe dzz [all …]
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/dports/math/freefem++/FreeFem-sources-4.6/unit/base/ |
H A D | dzz.edp | 5 cout << functionDEFINITION << "dzz" << endl; 19 du0 = dzz(u0); 33 du1 = dzz(u1); 47 du2 = dzz(u2);
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/dports/science/tinker/tinker/utility/ |
H A D | moveaxes.f | 98 real*8 dxz,dyz,dzz local 132 dzz = dz / r 147 dotxz = dxz2*dxz + dyz2*dyz + dzz2*dzz 150 dzx2 = dzz2 - dotxz*dzz 161 a(3,1) = dxz*dxx1 + dyz*dyx1 + dzz*dzx1 163 a(3,3) = dxz*dxz1 + dy *dyz1 + dzz*dzz1
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4as/ |
H A D | nwxc_ad_nwdft_4as.out | 1653 29 -0.573395 1 As dzz 1858 29 -0.585752 1 As dzz 2195 29 -0.577873 1 As dzz 2313 23 -0.355714 1 As dzz 2405 29 -0.594273 1 As dzz 2439 23 -0.223581 1 As dzz 2748 29 -0.573420 1 As dzz 2961 29 -0.591329 1 As dzz 3006 23 -0.156126 1 As dzz 3240 23 -0.383854 1 As dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4as/ |
H A D | nwxc_ad_nwdft_4as.out | 1653 29 -0.573395 1 As dzz 1858 29 -0.585752 1 As dzz 2195 29 -0.577873 1 As dzz 2313 23 -0.355714 1 As dzz 2405 29 -0.594273 1 As dzz 2439 23 -0.223581 1 As dzz 2748 29 -0.573420 1 As dzz 2961 29 -0.591329 1 As dzz 3006 23 -0.156126 1 As dzz 3240 23 -0.383854 1 As dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1xe/ |
H A D | nwxc_nwdft_1xe.out | 1928 33 -0.151283 1 Xe dzz 2253 27 -0.156759 1 Xe dzz 2762 33 -0.255556 1 Xe dzz 2770 33 -0.251458 1 Xe dzz 3498 33 -0.153278 1 Xe dzz 4349 27 0.178821 1 Xe dzz 4898 39 -0.160056 1 Xe dzz 6153 33 -0.250538 1 Xe dzz 6834 27 0.166061 1 Xe dzz 8208 33 -0.175227 1 Xe dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1xe/ |
H A D | nwxc_nwdft_1xe.out | 1928 33 -0.151283 1 Xe dzz 2253 27 -0.156759 1 Xe dzz 2762 33 -0.255556 1 Xe dzz 2770 33 -0.251458 1 Xe dzz 3498 33 -0.153278 1 Xe dzz 4349 27 0.178821 1 Xe dzz 4898 39 -0.160056 1 Xe dzz 6153 33 -0.250538 1 Xe dzz 6834 27 0.166061 1 Xe dzz 8208 33 -0.175227 1 Xe dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/uo2_sodft/ |
H A D | uo2_sodft.out | 652 38 -0.119482 0.000000 1 U dzz 26 0.107947 -0.000000 1 U dzz 662 134 0.090252 -0.078298 1 U dzz 122 -0.081538 0.070739 1 U dzz 789 98 -0.264074 0.072481 1 U s 128 0.260381 -0.071468 1 U dzz 791 122 0.168225 -0.046173 1 U dzz 183 -0.157814 0.043316 3 O s 792 172 -0.157814 0.043316 2 O s 134 -0.155819 0.042768 1 U dzz 799 2 0.273841 0.000000 1 U s 32 -0.270011 0.000000 1 U dzz 801 26 -0.174447 0.000000 1 U dzz 87 0.163651 -0.000000 3 O s 1071 140 -0.765938 0.510503 1 U dzz 134 -0.647135 0.431320 1 U dzz 1081 44 0.920474 0.000000 1 U dzz 38 0.777702 0.000000 1 U dzz 1770 38 11.780441 0.000000 1 U dzz 44 6.248640 -0.000000 1 U dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/uo2_sodft/ |
H A D | uo2_sodft.out | 652 38 -0.119482 0.000000 1 U dzz 26 0.107947 -0.000000 1 U dzz 662 134 0.090252 -0.078298 1 U dzz 122 -0.081538 0.070739 1 U dzz 789 98 -0.264074 0.072481 1 U s 128 0.260381 -0.071468 1 U dzz 791 122 0.168225 -0.046173 1 U dzz 183 -0.157814 0.043316 3 O s 792 172 -0.157814 0.043316 2 O s 134 -0.155819 0.042768 1 U dzz 799 2 0.273841 0.000000 1 U s 32 -0.270011 0.000000 1 U dzz 801 26 -0.174447 0.000000 1 U dzz 87 0.163651 -0.000000 3 O s 1071 140 -0.765938 0.510503 1 U dzz 134 -0.647135 0.431320 1 U dzz 1081 44 0.920474 0.000000 1 U dzz 38 0.777702 0.000000 1 U dzz 1770 38 11.780441 0.000000 1 U dzz 44 6.248640 -0.000000 1 U dzz [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/uo2_sodft_grad/ |
H A D | uo2_sodft_grad.out | 660 38 0.119482 -0.000000 1 U dzz 26 -0.107947 0.000000 1 U dzz 670 134 0.059392 0.103676 1 U dzz 122 -0.053658 -0.093666 1 U dzz 797 98 -0.027466 0.272460 1 U s 128 0.027082 -0.268650 1 U dzz 799 122 0.017497 -0.173567 1 U dzz 183 -0.016414 0.162826 3 O s 800 172 -0.016414 0.162826 2 O s 134 -0.016206 0.160767 1 U dzz 807 2 0.273841 0.000000 1 U s 32 -0.270011 0.000000 1 U dzz 809 26 -0.174447 0.000000 1 U dzz 87 0.163651 -0.000000 3 O s 1079 140 -0.916153 -0.089094 1 U dzz 134 -0.774050 -0.075275 1 U dzz 1089 44 0.920474 -0.000000 1 U dzz 38 0.777702 0.000000 1 U dzz 1778 38 11.780441 0.000000 1 U dzz 44 6.248640 -0.000000 1 U dzz [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/uo2_sodft_grad/ |
H A D | uo2_sodft_grad.out | 660 38 0.119482 -0.000000 1 U dzz 26 -0.107947 0.000000 1 U dzz 670 134 0.059392 0.103676 1 U dzz 122 -0.053658 -0.093666 1 U dzz 797 98 -0.027466 0.272460 1 U s 128 0.027082 -0.268650 1 U dzz 799 122 0.017497 -0.173567 1 U dzz 183 -0.016414 0.162826 3 O s 800 172 -0.016414 0.162826 2 O s 134 -0.016206 0.160767 1 U dzz 807 2 0.273841 0.000000 1 U s 32 -0.270011 0.000000 1 U dzz 809 26 -0.174447 0.000000 1 U dzz 87 0.163651 -0.000000 3 O s 1079 140 -0.916153 -0.089094 1 U dzz 134 -0.774050 -0.075275 1 U dzz 1089 44 0.920474 -0.000000 1 U dzz 38 0.777702 0.000000 1 U dzz 1778 38 11.780441 0.000000 1 U dzz 44 6.248640 -0.000000 1 U dzz [all …]
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