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Update test

This commit is contained in:
Paul Kent 2021-07-07 11:40:02 -04:00
parent 61e7ea4825
commit faff5b4e73
2 changed files with 11 additions and 8 deletions
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7
.gitignore vendored
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@ -8,7 +8,6 @@ qmcpack_manual.toc
qmcpack_manual.pdf
.DS_Store
/build_*/
docs/_build
nexus/tests/unit/*output
tests/solids/NiO_a4_e48_pp/NiO-fcc-supertwist111-supershift000-S1.h5
@ -21,6 +20,10 @@ tests/solids/NiO_a4_e48_pp/NiO-fcc-supertwist111-supershift000-S1.h5
# Visual Studio code settings
.vscode/
# Doxygen
# Doxygen output
doxygen/output/
doxygen/qmcpack_all.tag
# Sphinx output
docs/_build/
nexus/sphinx_docs/_build/

12
tests/solids/NiO_a4_e48_pp/CMakeLists.txt
View File

@ -299,7 +299,7 @@ else()
list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "247.38171356 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-619.93503277 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "71.41834542 0.003")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.000001")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.000002")
list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-387.33820049 0.001")
list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-64.71714894 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0")
@ -308,7 +308,7 @@ else()
list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "247.38108984 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-619.93453084 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "71.41823894 0.003")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.000001")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802876 0.000002")
list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-387.33804996 0.001")
list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-64.71669106 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0")
@ -341,7 +341,7 @@ else()
list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "289.74197931 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.14286455 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "80.56038781 0.003")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802821 0.000001")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802821 0.000002")
list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-392.26505707 0.001")
list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.14016708 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0")
@ -350,7 +350,7 @@ else()
list(APPEND DET_NIO_A4_E48_SCALARS "kinetic" "289.73576973 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "potential" "-660.13668559 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "eeenergy" "80.56139080 0.003")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802821 0.000001")
list(APPEND DET_NIO_A4_E48_SCALARS "ionion" "-239.29802821 0.000002")
list(APPEND DET_NIO_A4_E48_SCALARS "localecp" "-392.26503661 0.001")
list(APPEND DET_NIO_A4_E48_SCALARS "nonlocalecp" "-109.13501158 0.02")
list(APPEND DET_NIO_A4_E48_SCALARS "samples" "9 0.0")
@ -397,7 +397,7 @@ else()
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "kinetic" "248.13553181 0.02")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.32676217 0.02")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "eeenergy" "75.55908504 0.003")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.29802821 0.000001")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.29802821 0.000002")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "localecp" "-391.88718168 0.0015")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.70063733 0.02")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "samples" "9 0.0")
@ -406,7 +406,7 @@ else()
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "kinetic" "248.13840975 0.02")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "potential" "-619.32892062 0.02")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "eeenergy" "75.55912430 0.003")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.29802821 0.000001")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "ionion" "-239.29802821 0.000002")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "localecp" "-391.88648786 0.001")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "nonlocalecp" "-63.70352885 0.02")
list(APPEND DET_NIO_BATCHED_A4_E48_SCALARS "samples" "9 0.0")