/dports/science/qmcpack/qmcpack-3.11.0/labs/lab2_qmc_basics/oxygen_dimer/reference/scale_1.0/ |
H A D | opt.output | 380 <parameter name="sub_steps" condition="int">1</parameter> 531 <parameter name="sub_steps" condition="int">1</parameter> 674 <parameter name="sub_steps" condition="int">1</parameter> 817 <parameter name="sub_steps" condition="int">1</parameter> 960 <parameter name="sub_steps" condition="int">1</parameter> 1103 <parameter name="sub_steps" condition="int">1</parameter> 1246 <parameter name="sub_steps" condition="int">1</parameter> 1389 <parameter name="sub_steps" condition="int">1</parameter> 1532 <parameter name="sub_steps" condition="int">1</parameter> 1675 <parameter name="sub_steps" condition="int">1</parameter> [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab2_qmc_basics/oxygen_atom/reference/ |
H A D | O.q0.opt.output | 364 <parameter name="sub_steps" condition="int">1</parameter> 515 <parameter name="sub_steps" condition="int">1</parameter> 658 <parameter name="sub_steps" condition="int">1</parameter> 801 <parameter name="sub_steps" condition="int">1</parameter> 944 <parameter name="sub_steps" condition="int">1</parameter> 1087 <parameter name="sub_steps" condition="int">1</parameter> 1230 <parameter name="sub_steps" condition="int">1</parameter> 1373 <parameter name="sub_steps" condition="int">1</parameter> 1516 <parameter name="sub_steps" condition="int">1</parameter> 1659 <parameter name="sub_steps" condition="int">1</parameter> [all …]
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H A D | O.q1.opt.output | 363 <parameter name="sub_steps" condition="int">1</parameter> 610 <parameter name="sub_steps" condition="int">1</parameter> 753 <parameter name="sub_steps" condition="int">1</parameter> 977 <parameter name="sub_steps" condition="int">1</parameter> 1120 <parameter name="sub_steps" condition="int">1</parameter> 1263 <parameter name="sub_steps" condition="int">1</parameter> 1527 <parameter name="sub_steps" condition="int">1</parameter> 1756 <parameter name="sub_steps" condition="int">1</parameter> 2038 <parameter name="sub_steps" condition="int">1</parameter> 2181 <parameter name="sub_steps" condition="int">1</parameter> [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/He_ae/qmc-ref/ |
H A D | det_He_opt.out | 184 <parameter name="sub_steps" condition="int">2</parameter> 308 <parameter name="sub_steps" condition="int">2</parameter> 422 <parameter name="sub_steps" condition="int">2</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/Jastrow/1J/ |
H A D | optm.output | 412 <parameter name="sub_steps" condition="int">20</parameter> 569 <parameter name="sub_steps" condition="int">20</parameter> 722 <parameter name="sub_steps" condition="int">20</parameter> 875 <parameter name="sub_steps" condition="int">20</parameter> 1028 <parameter name="sub_steps" condition="int">20</parameter> 1184 <parameter name="sub_steps" condition="int">20</parameter> 1337 <parameter name="sub_steps" condition="int">20</parameter> 1490 <parameter name="sub_steps" condition="int">20</parameter> 1636 <parameter name="sub_steps" condition="int">100</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab2_qmc_basics/your_system/reference/diamond_vmc/ |
H A D | opt.output | 546 <parameter name="sub_steps" condition="int">1</parameter> 709 <parameter name="sub_steps" condition="int">1</parameter> 864 <parameter name="sub_steps" condition="int">1</parameter> 1019 <parameter name="sub_steps" condition="int">1</parameter> 1174 <parameter name="sub_steps" condition="int">1</parameter> 1329 <parameter name="sub_steps" condition="int">1</parameter> 1484 <parameter name="sub_steps" condition="int">1</parameter> 1639 <parameter name="sub_steps" condition="int">1</parameter> 1797 <parameter name="sub_steps" condition="int">1</parameter> 1952 <parameter name="sub_steps" condition="int">1</parameter> [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/jastrow/2j/ |
H A D | out | 389 <parameter name="sub_steps" condition="int">20</parameter> 532 <parameter name="sub_steps" condition="int">20</parameter> 673 <parameter name="sub_steps" condition="int">20</parameter> 841 <parameter name="sub_steps" condition="int">20</parameter> 985 <parameter name="sub_steps" condition="int">20</parameter> 1126 <parameter name="sub_steps" condition="int">20</parameter> 1267 <parameter name="sub_steps" condition="int">20</parameter> 1408 <parameter name="sub_steps" condition="int">20</parameter> 1549 <parameter name="sub_steps" condition="int">20</parameter> 1690 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_1x1x1_pp/qmc-ref/opt/ |
H A D | qmc_short_opt.out | 478 <parameter name="sub_steps" condition="int">4</parameter> 556 <parameter name="sub_steps" condition="int">4</parameter> 708 <parameter name="sub_steps" condition="int">4</parameter> 851 <parameter name="sub_steps" condition="int">4</parameter> 994 <parameter name="sub_steps" condition="int">4</parameter> 1137 <parameter name="sub_steps" condition="int">4</parameter> 1280 <parameter name="sub_steps" condition="int">4</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/test_qmcpack_analyzer_files/diamond_gamma/opt/ |
H A D | opt.out | 407 <parameter name="sub_steps" condition="int">10</parameter> 549 <parameter name="sub_steps" condition="int">10</parameter> 685 <parameter name="sub_steps" condition="int">10</parameter> 821 <parameter name="sub_steps" condition="int">10</parameter> 957 <parameter name="sub_steps" condition="int">10</parameter> 1093 <parameter name="sub_steps" condition="int">10</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/descent_target_ref/ |
H A D | qmcpack.out | 313 <parameter name="sub_steps" condition="int">1</parameter> 570 <parameter name="sub_steps" condition="int">1</parameter> 736 <parameter name="sub_steps" condition="int">1</parameter> 902 <parameter name="sub_steps" condition="int">1</parameter> 1068 <parameter name="sub_steps" condition="int">1</parameter> 1234 <parameter name="sub_steps" condition="int">1</parameter> 1400 <parameter name="sub_steps" condition="int">1</parameter> 1566 <parameter name="sub_steps" condition="int">1</parameter> 1732 <parameter name="sub_steps" condition="int">1</parameter> 1899 <parameter name="sub_steps" condition="int">1</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/Jastrow/2J/ |
H A D | optm.output | 409 <parameter name="sub_steps" condition="int">20</parameter> 684 <parameter name="sub_steps" condition="int">20</parameter> 837 <parameter name="sub_steps" condition="int">20</parameter> 990 <parameter name="sub_steps" condition="int">20</parameter> 1167 <parameter name="sub_steps" condition="int">20</parameter> 1320 <parameter name="sub_steps" condition="int">20</parameter> 1473 <parameter name="sub_steps" condition="int">20</parameter> 1626 <parameter name="sub_steps" condition="int">20</parameter> 1772 <parameter name="sub_steps" condition="int">100</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/Jastrow/1-2J/ |
H A D | optm.output | 446 <parameter name="sub_steps" condition="int">20</parameter> 623 <parameter name="sub_steps" condition="int">20</parameter> 796 <parameter name="sub_steps" condition="int">20</parameter> 969 <parameter name="sub_steps" condition="int">20</parameter> 1162 <parameter name="sub_steps" condition="int">20</parameter> 1335 <parameter name="sub_steps" condition="int">20</parameter> 1508 <parameter name="sub_steps" condition="int">20</parameter> 1681 <parameter name="sub_steps" condition="int">20</parameter> 1917 <parameter name="sub_steps" condition="int">100</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab1_qmc_statistics/atom/ |
H A D | H.output | 158 <parameter name="sub_steps" condition="int">1</parameter> 357 <parameter name="sub_steps" condition="int">1</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/jastrow/1j/ |
H A D | out | 391 <parameter name="sub_steps" condition="int">20</parameter> 558 <parameter name="sub_steps" condition="int">20</parameter> 699 <parameter name="sub_steps" condition="int">20</parameter> 840 <parameter name="sub_steps" condition="int">20</parameter> 1009 <parameter name="sub_steps" condition="int">20</parameter> 1206 <parameter name="sub_steps" condition="int">20</parameter> 1391 <parameter name="sub_steps" condition="int">20</parameter> 1612 <parameter name="sub_steps" condition="int">20</parameter> 1753 <parameter name="sub_steps" condition="int">20</parameter> 1894 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/jastrow/12j/ |
H A D | out | 421 <parameter name="sub_steps" condition="int">20</parameter> 605 <parameter name="sub_steps" condition="int">20</parameter> 794 <parameter name="sub_steps" condition="int">20</parameter> 955 <parameter name="sub_steps" condition="int">20</parameter> 1116 <parameter name="sub_steps" condition="int">20</parameter> 1277 <parameter name="sub_steps" condition="int">20</parameter> 1438 <parameter name="sub_steps" condition="int">20</parameter> 1640 <parameter name="sub_steps" condition="int">20</parameter> 1801 <parameter name="sub_steps" condition="int">20</parameter> 2014 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/hybrid_target_ref/ |
H A D | qmcpack.out | 315 <parameter name="sub_steps" condition="int">1</parameter> 574 <parameter name="sub_steps" condition="int">1</parameter> 740 <parameter name="sub_steps" condition="int">1</parameter> 906 <parameter name="sub_steps" condition="int">1</parameter> 1072 <parameter name="sub_steps" condition="int">1</parameter> 1238 <parameter name="sub_steps" condition="int">1</parameter> 1403 <parameter name="sub_steps" condition="int">1</parameter> 1877 <parameter name="sub_steps" condition="int">1</parameter> 2351 <parameter name="sub_steps" condition="int">1</parameter> 2828 <parameter name="sub_steps" condition="int">1</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/descent_ref/ |
H A D | qmcpack.out | 269 <parameter name="sub_steps" condition="int">1</parameter> 511 <parameter name="sub_steps" condition="int">1</parameter> 760 <parameter name="sub_steps" condition="int">1</parameter> 1009 <parameter name="sub_steps" condition="int">1</parameter> 1258 <parameter name="sub_steps" condition="int">1</parameter> 1507 <parameter name="sub_steps" condition="int">1</parameter> 1756 <parameter name="sub_steps" condition="int">1</parameter> 2005 <parameter name="sub_steps" condition="int">1</parameter> 2254 <parameter name="sub_steps" condition="int">1</parameter> 2499 <parameter name="sub_steps" condition="int">1</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/tests/heg/heg_14_gamma/qmc-ref/ |
H A D | heg-NI.out | 212 <parameter name="sub_steps" condition="int">1</parameter>
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H A D | heg-HF.out | 249 <parameter name="sub_steps" condition="int">1</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/hybrid_ref/ |
H A D | qmcpack.out | 271 <parameter name="sub_steps" condition="int">1</parameter> 518 <parameter name="sub_steps" condition="int">1</parameter> 770 <parameter name="sub_steps" condition="int">1</parameter> 1022 <parameter name="sub_steps" condition="int">1</parameter> 1274 <parameter name="sub_steps" condition="int">1</parameter> 1526 <parameter name="sub_steps" condition="int">1</parameter> 1778 <parameter name="sub_steps" condition="int">1</parameter> 2208 <parameter name="sub_steps" condition="int">1</parameter> 2638 <parameter name="sub_steps" condition="int">1</parameter> 3064 <parameter name="sub_steps" condition="int">1</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/SPOrbitals/B3LYP/ |
H A D | optm.output | 565 <parameter name="sub_steps" condition="int">20</parameter> 846 <parameter name="sub_steps" condition="int">20</parameter> 1123 <parameter name="sub_steps" condition="int">20</parameter> 1413 <parameter name="sub_steps" condition="int">20</parameter> 1709 <parameter name="sub_steps" condition="int">20</parameter> 1996 <parameter name="sub_steps" condition="int">20</parameter> 2283 <parameter name="sub_steps" condition="int">20</parameter> 2563 <parameter name="sub_steps" condition="int">20</parameter> 2845 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/SPOrbitals/PBE0/ |
H A D | optm.output | 565 <parameter name="sub_steps" condition="int">20</parameter> 846 <parameter name="sub_steps" condition="int">20</parameter> 1139 <parameter name="sub_steps" condition="int">20</parameter> 1416 <parameter name="sub_steps" condition="int">20</parameter> 1693 <parameter name="sub_steps" condition="int">20</parameter> 1970 <parameter name="sub_steps" condition="int">20</parameter> 2247 <parameter name="sub_steps" condition="int">20</parameter> 2536 <parameter name="sub_steps" condition="int">20</parameter> 2806 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/SPOrbitals/PBE/ |
H A D | optm.output | 565 <parameter name="sub_steps" condition="int">20</parameter> 846 <parameter name="sub_steps" condition="int">20</parameter> 1123 <parameter name="sub_steps" condition="int">20</parameter> 1412 <parameter name="sub_steps" condition="int">20</parameter> 1689 <parameter name="sub_steps" condition="int">20</parameter> 1966 <parameter name="sub_steps" condition="int">20</parameter> 2243 <parameter name="sub_steps" condition="int">20</parameter> 2520 <parameter name="sub_steps" condition="int">20</parameter> 2790 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/opt/ |
H A D | out | 534 <parameter name="sub_steps" condition="int">20</parameter> 822 <parameter name="sub_steps" condition="int">20</parameter> 1102 <parameter name="sub_steps" condition="int">20</parameter> 1367 <parameter name="sub_steps" condition="int">20</parameter> 1666 <parameter name="sub_steps" condition="int">20</parameter> 1931 <parameter name="sub_steps" condition="int">20</parameter> 2196 <parameter name="sub_steps" condition="int">20</parameter> 2461 <parameter name="sub_steps" condition="int">20</parameter> 2726 <parameter name="sub_steps" condition="int">20</parameter> 3029 <parameter name="sub_steps" condition="int">20</parameter>
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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex1_first-run-hartree-fock/opt/ |
H A D | out | 534 <parameter name="sub_steps" condition="int">20</parameter> 820 <parameter name="sub_steps" condition="int">20</parameter> 1118 <parameter name="sub_steps" condition="int">20</parameter> 1415 <parameter name="sub_steps" condition="int">20</parameter> 1680 <parameter name="sub_steps" condition="int">20</parameter> 1945 <parameter name="sub_steps" condition="int">20</parameter> 2210 <parameter name="sub_steps" condition="int">20</parameter> 2475 <parameter name="sub_steps" condition="int">20</parameter> 2740 <parameter name="sub_steps" condition="int">20</parameter> 3025 <parameter name="sub_steps" condition="int">20</parameter>
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