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diamond fixes

This commit is contained in:
Paul Kent 2024-09-18 19:14:29 -04:00
parent 8c075f13af
commit a5e3d4915d
2 changed files with 2 additions and 2 deletions
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2
tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
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@ -112,7 +112,7 @@ list(APPEND DIAMOND_DMC_SCALARS "totenergy" "-10.5316 0.0024")
list(APPEND DIAMOND_DMC_SCALARS "kinetic" "11.4857 0.0231")
list(APPEND DIAMOND_DMC_SCALARS "potential" "-22.0170 0.0239")
list(APPEND DIAMOND_DMC_SCALARS "localecp" "-7.1518 0.0323")
list(APPEND DIAMOND_DMC_SCALARS "nonlocalecp" "0.62688 0.0080")
list(APPEND DIAMOND_DMC_SCALARS "nonlocalecp" "0.62688 0.01")
list(APPEND DIAMOND_DMC_SCALARS "eeenergy" "-2.71641 0.0073")
list(APPEND DIAMOND_DMC_SCALARS "mpc" "-2.47994 0.00779")

2
tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/CMakeLists.txt
View File

@ -26,7 +26,7 @@ qmc_run_and_check(
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "totenergy" "-21.34158422 0.234973849712")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "kinetic" "19.99861447 0.207280984944")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "potential" "-41.34019869 0.234973849712")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "eeenergy" "-4.48998595 0.068997600176")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "eeenergy" "-4.48998595 0.1")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "localecp" "-13.06854246 0.15")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "nonlocalecp" "2.05740964 0.077946495184")
list(APPEND diamondC_2x1x1-Gaussian_pp_MSD_SHORT_SCALARS "ionion" "-25.55132719 0.000002")