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tests/solids/diamondC_1x1x1_pp
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lines changed Original file line number Diff line number Diff line change @@ -76,6 +76,7 @@ qmc_run_and_check(
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list (APPEND DIAMOND_KSPACE_SCALARS "totenergy" "-10.500719 0.001769" )
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list (APPEND DIAMOND_KSPACE_SCALARS "variance" "0.312264 0.028662" )
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+ list (APPEND DIAMOND_KSPACE_SCALARS "samples" "128000 0.0" )
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qmc_run_and_check(
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short-diamondC_1x1x1_pp-vmc_sdj_kspace
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"${qmcpack_SOURCE_DIR} /tests/solids/diamondC_1x1x1_pp"
@@ -112,6 +113,17 @@ qmc_run_and_check(
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DIAMOND_KSPACE_SCALARS # VMC
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)
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+ qmc_run_and_check(
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+ short-diamondC_1x1x1_pp-vmcbatch_sdj_kspace
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+ "${qmcpack_SOURCE_DIR} /tests/solids/diamondC_1x1x1_pp"
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+ qmc_short_vmcbatch_kspace
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+ qmc_short_vmcbatch_kspace.in.xml
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+ 4
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+ 4
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+ TRUE
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+ 0
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+ DIAMOND_KSPACE_SCALARS # VMC
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+ )
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# Reference OPT run in qmc-ref
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list (APPEND DIAMOND_OPT_SCALARS "totenergy" "-10.49370 0.0024" )
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