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/dports/science/openmx/openmx3.8/work/large_example/
H A DGGFF.out30435 dxz 0 0.000004397 154.1276 62.1539
30450 dxz 0 0.000003834 70.6545 107.4529
30465 dxz 0 0.003168914 0.8065 140.8310
30471 dxz 1 0.000048893 24.5951 128.8253
30494 dxz 0 0.003583511 174.2008 -64.8892
30500 dxz 1 0.000023169 81.2161 112.7042
30523 dxz 0 0.000001582 90.0674 63.3359
30538 dxz 0 0.000005208 102.7694 23.9796
30553 dxz 0 0.000008987 72.8354 26.0379
30568 dxz 0 0.000001713 41.2791 19.9801
[all …]
H A DNi63-O64.out4015 dxz 0 -0.7071 0.7046 0.0543 -0.0030 0.0018
4053 dxz 0 -0.0487 0.0007 0.0682 -0.7047 -0.6807
4093 dxz 0 -0.0009 0.0006 -0.7069 0.6722 0.2192
4131 dxz 0 -0.7071 -0.6468 0.0002 0.0001 0.0003
4171 dxz 0 -0.7071 -0.7046 -0.0545 0.0006 -0.0013
4209 dxz 0 -0.0485 -0.0009 -0.0674 -0.7047 0.6809
4249 dxz 0 -0.0000 -0.0332 -0.0116 -0.1229 0.0000
4287 dxz 0 0.0165 0.0000 0.1896 -0.0000 0.2550
4327 dxz 0 0.0019 0.0015 0.1995 -0.7070 0.6783
4365 dxz 0 -0.7071 -0.6847 -0.0025 -0.0013 0.0018
[all …]
H A DZrB2_2x2.out3354 dxz 0 0.250677995 0.250677995 0.501355990 0.000000000
3360 dxz 1 0.000288921 0.000288921 0.000577842 0.000000000
3384 dxz 0 0.010740797 0.010740797 0.021481595 0.000000000
3408 dxz 0 0.010739737 0.010739737 0.021479475 0.000000000
3434 dxz 0 0.250702435 0.250702435 0.501404869 0.000000000
3440 dxz 1 0.000288875 0.000288875 0.000577750 0.000000000
3464 dxz 0 0.010740267 0.010740267 0.021480533 0.000000000
3488 dxz 0 0.010740262 0.010740262 0.021480524 0.000000000
3514 dxz 0 0.250635610 0.250635610 0.501271220 0.000000000
3520 dxz 1 0.000287646 0.000287646 0.000575293 0.000000000
[all …]
H A DGFRAG.out885 dxz 0 0.006393337 0.006393337 0.012786674 0.000000000
909 dxz 0 0.008227141 0.008227141 0.016454281 0.000000000
933 dxz 0 0.007371483 0.007371483 0.014742967 0.000000000
957 dxz 0 0.007371419 0.007371419 0.014742837 0.000000000
981 dxz 0 0.008225913 0.008225913 0.016451825 0.000000000
1005 dxz 0 0.006392576 0.006392576 0.012785152 0.000000000
1029 dxz 0 0.003806480 0.003806480 0.007612960 0.000000000
1053 dxz 0 0.009540269 0.009540269 0.019080538 0.000000000
1077 dxz 0 0.009344774 0.009344774 0.018689549 0.000000000
1101 dxz 0 0.009345300 0.009345300 0.018690600 0.000000000
[all …]
H A DPt63.out1235 dxz 0 0.878093253 0.878093253 1.756186505 0.000000000
1259 dxz 0 0.878120008 0.878120008 1.756240017 0.000000000
1283 dxz 0 0.878120012 0.878120012 1.756240023 0.000000000
1307 dxz 0 0.764714447 0.764714447 1.529428894 0.000000000
1331 dxz 0 0.836372551 0.836372551 1.672745101 0.000000000
1355 dxz 0 0.828111782 0.828111782 1.656223564 0.000000000
1379 dxz 0 0.878120011 0.878120011 1.756240023 0.000000000
1403 dxz 0 0.764714446 0.764714446 1.529428892 0.000000000
1427 dxz 0 0.878093252 0.878093252 1.756186503 0.000000000
1451 dxz 0 0.878120009 0.878120009 1.756240017 0.000000000
[all …]
H A DGEL.out3556 dxz 0 0.392288726 0.392288726 0.784577453 0.000000000
3580 dxz 0 0.392618859 0.392618859 0.785237719 0.000000000
3604 dxz 0 0.391579722 0.391579722 0.783159444 0.000000000
3628 dxz 0 0.391861486 0.391861486 0.783722972 0.000000000
3652 dxz 0 0.392165687 0.392165687 0.784331373 0.000000000
3676 dxz 0 0.390684355 0.390684355 0.781368711 0.000000000
3700 dxz 0 0.392849132 0.392849132 0.785698264 0.000000000
3724 dxz 0 0.389904193 0.389904193 0.779808386 0.000000000
3748 dxz 0 -0.002668016 -0.002668016 -0.005336032 0.000000000
3772 dxz 0 -0.002576386 -0.002576386 -0.005152771 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/large2_example/
H A DPt500.out6643 dxz 0 0.820626428 0.820626428 1.641252856 0.000000000
6649 dxz 1 0.003237582 0.003237582 0.006475164 0.000000000
6682 dxz 0 0.820626439 0.820626439 1.641252877 0.000000000
6688 dxz 1 0.003237582 0.003237582 0.006475165 0.000000000
6721 dxz 0 0.820626433 0.820626433 1.641252866 0.000000000
6727 dxz 1 0.003237582 0.003237582 0.006475165 0.000000000
6760 dxz 0 0.820626428 0.820626428 1.641252855 0.000000000
6766 dxz 1 0.003237582 0.003237582 0.006475164 0.000000000
6799 dxz 0 0.820626449 0.820626449 1.641252897 0.000000000
6805 dxz 1 0.003237583 0.003237583 0.006475166 0.000000000
[all …]
H A DR-TiO2-1050.out8146 dxz 0 0.268484750 0.268484750 0.536969500 0.000000000
8152 dxz 1 0.003492393 0.003492393 0.006984785 0.000000000
8178 dxz 0 0.268492804 0.268492804 0.536985609 0.000000000
8184 dxz 1 0.003486282 0.003486282 0.006972564 0.000000000
8208 dxz 0 -0.006925821 -0.006925821 -0.013851641 0.000000000
8232 dxz 0 -0.006929225 -0.006929225 -0.013858451 0.000000000
8256 dxz 0 -0.006930121 -0.006930121 -0.013860241 0.000000000
8280 dxz 0 -0.006931920 -0.006931920 -0.013863839 0.000000000
8306 dxz 0 0.268484750 0.268484750 0.536969500 0.000000000
8312 dxz 1 0.003492393 0.003492393 0.006984785 0.000000000
[all …]
H A DGRA1024.out5697 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000
5721 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000
5745 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000
5769 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000
5793 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000
5817 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000
5841 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000
5865 dxz 0 0.009605278 0.009605278 0.019210556 0.000000000
5889 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000
5913 dxz 0 0.009605142 0.009605142 0.019210283 0.000000000
[all …]
H A DSi1000.out5549 dxz 0 0.031078986 0.031078986 0.062157972 0.000000000
5573 dxz 0 0.031080316 0.031080316 0.062160631 0.000000000
5597 dxz 0 0.031075076 0.031075076 0.062150152 0.000000000
5621 dxz 0 0.031080316 0.031080316 0.062160631 0.000000000
5645 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000
5669 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000
5693 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000
5717 dxz 0 0.031078614 0.031078614 0.062157228 0.000000000
5741 dxz 0 0.031078970 0.031078970 0.062157941 0.000000000
5765 dxz 0 0.031079033 0.031079033 0.062158065 0.000000000
[all …]
H A DFe1000.out10848 dxz 0 0.878768017 0.492601039 1.371369056 0.386166978
10872 dxz 0 0.878953911 0.492508743 1.371462654 0.386445168
10896 dxz 0 0.878826583 0.492628368 1.371454951 0.386198215
10920 dxz 0 0.878886259 0.492475604 1.371361862 0.386410655
10944 dxz 0 0.878768016 0.492601039 1.371369055 0.386166977
10968 dxz 0 0.878953911 0.492508744 1.371462655 0.386445168
10992 dxz 0 0.878826583 0.492628369 1.371454952 0.386198215
11016 dxz 0 0.878886260 0.492475604 1.371361864 0.386410656
11040 dxz 0 0.878768017 0.492601039 1.371369056 0.386166978
11064 dxz 0 0.878953912 0.492508744 1.371462655 0.386445168
[all …]
H A DC1000.out5550 dxz 0 0.017543024 0.017543024 0.035086048 0.000000000
5574 dxz 0 0.017553860 0.017553860 0.035107719 0.000000000
5598 dxz 0 0.017552311 0.017552311 0.035104623 0.000000000
5622 dxz 0 0.017553860 0.017553860 0.035107719 0.000000000
5646 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000
5670 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000
5694 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000
5718 dxz 0 0.017551386 0.017551386 0.035102773 0.000000000
5742 dxz 0 0.017542740 0.017542740 0.035085481 0.000000000
5766 dxz 0 0.017554002 0.017554002 0.035108004 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/negf_example/
H A Dnegf-au-chain-nc.out1388 dxz 0 0.000067390 180.0000 236.7749
1394 dxz 1 0.000005699 180.0000 36.7960
1415 dxz 0 0.000006443 0.0000 -86.7813
1421 dxz 1 0.000000873 180.0000 14.5011
1442 dxz 0 0.000022051 0.0000 -75.6410
1448 dxz 1 0.000000384 180.0000 -62.7326
1469 dxz 0 0.000001972 180.0000 -79.3005
1475 dxz 1 0.000000009 0.0034 126.4225
1496 dxz 0 0.000002953 0.0000 -55.7745
1502 dxz 1 0.000000008 179.9910 90.3835
[all …]
/dports/science/openmx/openmx3.8/work/wf_example/
H A DsymGra.out1838 … 0 dxz 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
1851 … 0 dxz -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000
1870 … 0 dxz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000
2030 0 dxz -0.00000 0.00000 -0.00000 0.00000
2043 0 dxz 0.00000 0.00000 -0.00000 0.00000
2264 0 dxz -0.00000 0.00000 0.00000 0.00000
2277 0 dxz 0.00000 -0.00000 0.00000 -0.00000
2498 0 dxz -0.00000 0.00000 -0.00000 0.00000
2511 0 dxz 0.00000 -0.00000 0.00000 -0.00000
2551 dxz 0 0.009942166 0.009942166 0.019884333 0.000000000
[all …]
/dports/science/openmx/openmx3.8/work/input_example/
H A DCr2.out276 dxz 0 0.891178030 0.108779554 0.999957584 0.782398476 138.0078 258.9963
296 dxz 0 0.891178125 0.108779460 0.999957585 0.782398665 41.9922 78.9963
329 dxz 0 0.000098421 70.9774 -53.0676
346 dxz 0 0.000098424 109.0221 126.9311
379 … 0 dxz 0.00215 -0.00499 -0.00135 0.00233 0.00047 0.00400 0.00254 0.00287
395 … 0 dxz -0.00176 -0.27038 -0.10696 -0.01870 -0.60405 -0.35103 -0.17750 0.20375
411 … 0 dxz -0.01783 0.55669 0.20323 0.04764 -0.00013 -0.00423 0.00000 -0.00036
427 … 0 dxz -0.00050 0.00058 0.00409 0.00099 -0.00361 -0.18843 0.48880 0.08755
443 … 0 dxz -0.12410 -0.23489 0.66829 -0.20161 -0.00255 0.14672 -0.35674 -0.07181
459 … 0 dxz 0.00029 0.00469 -0.00256 -0.00370 0.00100 -0.00326 0.00193 -0.00594
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/u_sodft/
H A Du_sodft.out890 103 0.658854 -0.001108 1 U dxz 97 0.441547 -0.000742 1 U dxz
1380 109 1.877197 0.000476 1 U dxz 115 -1.650540 -0.000418 1 U dxz
1401 35 -0.079324 1.279151 1 U dxz 41 0.069747 -1.124703 1 U dxz
1440 109 1.783194 0.002822 1 U dxz 115 -1.470160 -0.002326 1 U dxz
1450 35 1.682033 0.145728 1 U dxz 41 -1.386757 -0.120146 1 U dxz
1841 23 -2.204190 0.916747 1 U dxz 35 -2.152585 0.895284 1 U dxz
1850 103 3.784950 0.001837 1 U dxz 97 -2.478863 -0.001203 1 U dxz
1921 97 -2.675417 0.023777 1 U dxz 109 -2.522415 0.022417 1 U dxz
2596 29 -0.643348 0.010402 1 U dxz 23 -0.431155 0.006971 1 U dxz
2636 29 0.798645 0.032020 1 U dxz 23 0.399059 0.015999 1 U dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/u_sodft/
H A Du_sodft.out890 103 0.658854 -0.001108 1 U dxz 97 0.441547 -0.000742 1 U dxz
1380 109 1.877197 0.000476 1 U dxz 115 -1.650540 -0.000418 1 U dxz
1401 35 -0.079324 1.279151 1 U dxz 41 0.069747 -1.124703 1 U dxz
1440 109 1.783194 0.002822 1 U dxz 115 -1.470160 -0.002326 1 U dxz
1450 35 1.682033 0.145728 1 U dxz 41 -1.386757 -0.120146 1 U dxz
1841 23 -2.204190 0.916747 1 U dxz 35 -2.152585 0.895284 1 U dxz
1850 103 3.784950 0.001837 1 U dxz 97 -2.478863 -0.001203 1 U dxz
1921 97 -2.675417 0.023777 1 U dxz 109 -2.522415 0.022417 1 U dxz
2596 29 -0.643348 0.010402 1 U dxz 23 -0.431155 0.006971 1 U dxz
2636 29 0.798645 0.032020 1 U dxz 23 0.399059 0.015999 1 U dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_4sb/
H A Dnwxc_ad_nwdft_4sb.out1836 30 1.720534 1 Sb dxz 24 -0.636581 1 Sb dxz
2241 30 1.758975 1 Sb dxz 24 -0.649732 1 Sb dxz
2348 36 1.772192 1 Sb dxz 30 -0.582534 1 Sb dxz
2814 30 1.800698 1 Sb dxz 24 -0.665176 1 Sb dxz
2944 36 1.642503 1 Sb dxz 30 -0.540241 1 Sb dxz
3005 30 1.783423 1 Sb dxz 24 -0.658534 1 Sb dxz
3419 30 1.794621 1 Sb dxz 24 -0.661602 1 Sb dxz
3709 36 1.799277 1 Sb dxz 30 -0.566011 1 Sb dxz
4226 30 1.718216 1 Sb dxz 24 -0.633183 1 Sb dxz
4301 36 1.770301 1 Sb dxz 30 -0.557210 1 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_4sb/
H A Dnwxc_ad_nwdft_4sb.out1836 30 1.720534 1 Sb dxz 24 -0.636581 1 Sb dxz
2241 30 1.758975 1 Sb dxz 24 -0.649732 1 Sb dxz
2348 36 1.772192 1 Sb dxz 30 -0.582534 1 Sb dxz
2814 30 1.800698 1 Sb dxz 24 -0.665176 1 Sb dxz
2944 36 1.642503 1 Sb dxz 30 -0.540241 1 Sb dxz
3005 30 1.783423 1 Sb dxz 24 -0.658534 1 Sb dxz
3419 30 1.794621 1 Sb dxz 24 -0.661602 1 Sb dxz
3709 36 1.799277 1 Sb dxz 30 -0.566011 1 Sb dxz
4226 30 1.718216 1 Sb dxz 24 -0.633183 1 Sb dxz
4301 36 1.770301 1 Sb dxz 30 -0.557210 1 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_eval_basis.F790 d2ang(n,dxz,k2(dxz)) = fac2(dxz) * ang(n,k)
1052 d2chi(n,dxz,1) = drad(dxz,n)
1065 d2chi(n,dxz,1) = drad(dxz,n)
1579 v(dxz,Ax) = ang(n,Ax)*drad(dxz,n)
1585 v(dxz,Ay) = ang(n,Ay)*drad(dxz,n)
1591 v(dxz,Az) = ang(n,Az)*drad(dxz,n)
2191 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang )
2212 d2chi(n,dxz,iang+1) = d2chi(n,dxz,iang+1)
2233 d2chi(n,dxz,iang+2) = d2chi(n,dxz,iang+2)
2276 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang )
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_eval_basis.F790 d2ang(n,dxz,k2(dxz)) = fac2(dxz) * ang(n,k)
1052 d2chi(n,dxz,1) = drad(dxz,n)
1065 d2chi(n,dxz,1) = drad(dxz,n)
1579 v(dxz,Ax) = ang(n,Ax)*drad(dxz,n)
1585 v(dxz,Ay) = ang(n,Ay)*drad(dxz,n)
1591 v(dxz,Az) = ang(n,Az)*drad(dxz,n)
2191 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang )
2212 d2chi(n,dxz,iang+1) = d2chi(n,dxz,iang+1)
2233 d2chi(n,dxz,iang+2) = d2chi(n,dxz,iang+2)
2276 d2chi(n,dxz,iang ) = d2chi(n,dxz,iang )
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_4sb/
H A Dnwxc_mx_nwdft_4sb.out2466 30 1.825225 1 Sb dxz 24 -0.673939 1 Sb dxz
2898 30 1.814365 1 Sb dxz 24 -0.670225 1 Sb dxz
3097 30 -0.608515 1 Sb dxz 24 0.224696 1 Sb dxz
3104 30 1.720144 1 Sb dxz 24 -0.635168 1 Sb dxz
3498 30 1.646604 1 Sb dxz 24 -0.607034 1 Sb dxz
4115 30 1.657955 1 Sb dxz 24 -0.611254 1 Sb dxz
4428 36 1.714396 1 Sb dxz 30 -0.539614 1 Sb dxz
5688 36 1.713234 1 Sb dxz 30 -0.532337 1 Sb dxz
5998 30 1.768455 1 Sb dxz 24 -0.653291 1 Sb dxz
6188 30 1.763799 1 Sb dxz 24 -0.651314 1 Sb dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_4sb/
H A Dnwxc_mx_nwdft_4sb.out2466 30 1.825225 1 Sb dxz 24 -0.673939 1 Sb dxz
2898 30 1.814365 1 Sb dxz 24 -0.670225 1 Sb dxz
3097 30 -0.608515 1 Sb dxz 24 0.224696 1 Sb dxz
3104 30 1.720144 1 Sb dxz 24 -0.635168 1 Sb dxz
3498 30 1.646604 1 Sb dxz 24 -0.607034 1 Sb dxz
4115 30 1.657955 1 Sb dxz 24 -0.611254 1 Sb dxz
4428 36 1.714396 1 Sb dxz 30 -0.539614 1 Sb dxz
5688 36 1.713234 1 Sb dxz 30 -0.532337 1 Sb dxz
5998 30 1.768455 1 Sb dxz 24 -0.653291 1 Sb dxz
6188 30 1.763799 1 Sb dxz 24 -0.651314 1 Sb dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_mo3co/
H A Ddft_mo3co.out1722 24 -0.407593 1 Mo dxz 30 -0.213783 1 Mo dxz
1800 30 2.123361 1 Mo dxz 24 -1.127228 1 Mo dxz
2001 24 1.357718 1 Mo dxz 30 0.418031 1 Mo dxz
2181 30 0.750597 1 Mo dxz 24 -0.398469 1 Mo dxz
2188 30 2.176178 1 Mo dxz 24 -1.155267 1 Mo dxz
2788 24 0.118616 1 Mo dxz 30 0.097593 1 Mo dxz
2817 24 -0.873845 1 Mo dxz 36 -0.743171 1 Mo dxz
3149 36 1.805721 1 Mo dxz 24 -0.588659 1 Mo dxz
3218 24 -1.186328 1 Mo dxz 36 -0.922770 1 Mo dxz
3869 69 -0.188193 2 Mo dxz 108 0.178582 3 Mo dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_mo3co/
H A Ddft_mo3co.out1722 24 -0.407593 1 Mo dxz 30 -0.213783 1 Mo dxz
1800 30 2.123361 1 Mo dxz 24 -1.127228 1 Mo dxz
2001 24 1.357718 1 Mo dxz 30 0.418031 1 Mo dxz
2181 30 0.750597 1 Mo dxz 24 -0.398469 1 Mo dxz
2188 30 2.176178 1 Mo dxz 24 -1.155267 1 Mo dxz
2788 24 0.118616 1 Mo dxz 30 0.097593 1 Mo dxz
2817 24 -0.873845 1 Mo dxz 36 -0.743171 1 Mo dxz
3149 36 1.805721 1 Mo dxz 24 -0.588659 1 Mo dxz
3218 24 -1.186328 1 Mo dxz 36 -0.922770 1 Mo dxz
3869 69 -0.188193 2 Mo dxz 108 0.178582 3 Mo dxz
[all …]

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