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/dports/science/qmcpack/qmcpack-3.11.0/labs/lab2_qmc_basics/oxygen_dimer/reference/scale_1.0/
H A Dopt.output380 <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 …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab2_qmc_basics/oxygen_atom/reference/
H A DO.q0.opt.output364 <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 …]
H A DO.q1.opt.output363 <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 …]
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/He_ae/qmc-ref/
H A Ddet_He_opt.out184 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/Jastrow/1J/
H A Doptm.output412 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab2_qmc_basics/your_system/reference/diamond_vmc/
H A Dopt.output546 <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 …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/jastrow/2j/
H A Dout389 <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>
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_1x1x1_pp/qmc-ref/opt/
H A Dqmc_short_opt.out478 <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>
/dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/test_qmcpack_analyzer_files/diamond_gamma/opt/
H A Dopt.out407 <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>
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/descent_target_ref/
H A Dqmcpack.out313 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/Jastrow/2J/
H A Doptm.output409 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/Jastrow/1-2J/
H A Doptm.output446 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab1_qmc_statistics/atom/
H A DH.output158 <parameter name="sub_steps" condition="int">1</parameter>
357 <parameter name="sub_steps" condition="int">1</parameter>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/jastrow/1j/
H A Dout391 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/jastrow/12j/
H A Dout421 <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>
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/hybrid_target_ref/
H A Dqmcpack.out315 <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>
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/descent_ref/
H A Dqmcpack.out269 <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>
/dports/science/qmcpack/qmcpack-3.11.0/tests/heg/heg_14_gamma/qmc-ref/
H A Dheg-NI.out212 <parameter name="sub_steps" condition="int">1</parameter>
H A Dheg-HF.out249 <parameter name="sub_steps" condition="int">1</parameter>
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/hybrid_ref/
H A Dqmcpack.out271 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/SPOrbitals/B3LYP/
H A Doptm.output565 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/SPOrbitals/PBE0/
H A Doptm.output565 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/REFERENCE/QMCPACK/SJ/SPOrbitals/PBE/
H A Doptm.output565 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex2_slater-jastrow-wf-options/orbitals/pbe/opt/
H A Dout534 <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>
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab3_advanced_molecules/exercises_ref/ex1_first-run-hartree-fock/opt/
H A Dout534 <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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