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/dports/science/py-scipy/scipy-1.7.1/scipy/interpolate/fitpack/
H A Dfpopdi.f59 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/u_sodft/
H A Du_sodft.out1382 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/u_sodft/
H A Du_sodft.out1382 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4sb/
H A Dnwxc_ad_nwdft_4sb.out1945 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4sb/
H A Dnwxc_ad_nwdft_4sb.out1945 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_eval_basis.F793 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_eval_basis.F793 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4sb/
H A Dnwxc_mx_nwdft_4sb.out1722 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4sb/
H A Dnwxc_mx_nwdft_4sb.out1722 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1xe/
H A Dnwxc_ad_nwdft_1xe.out1648 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1xe/
H A Dnwxc_ad_nwdft_1xe.out1648 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4sb/
H A Dnwxc_nwdft_4sb.out1853 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4sb/
H A Dnwxc_nwdft_4sb.out1853 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1xe/
H A Dnwxc_mx_nwdft_1xe.out1694 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1xe/
H A Dnwxc_mx_nwdft_1xe.out1694 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 …]
/dports/math/freefem++/FreeFem-sources-4.6/unit/base/
H A Ddzz.edp5 cout << functionDEFINITION << "dzz" << endl;
19 du0 = dzz(u0);
33 du1 = dzz(u1);
47 du2 = dzz(u2);
/dports/science/tinker/tinker/utility/
H A Dmoveaxes.f98 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
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4as/
H A Dnwxc_ad_nwdft_4as.out1653 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4as/
H A Dnwxc_ad_nwdft_4as.out1653 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1xe/
H A Dnwxc_nwdft_1xe.out1928 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1xe/
H A Dnwxc_nwdft_1xe.out1928 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/uo2_sodft/
H A Duo2_sodft.out652 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/uo2_sodft/
H A Duo2_sodft.out652 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/uo2_sodft_grad/
H A Duo2_sodft_grad.out660 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/uo2_sodft_grad/
H A Duo2_sodft_grad.out660 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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