scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Add flux estimator check to long-running tests. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6841 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Mark Dewing 2016-03-18 03:57:02 +00:00
parent e5c712c604
commit fb43f14e6f
5 changed files with 8 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/QMCApp/test/CMakeLists.txt
View File

@ -325,6 +325,7 @@ ENDIF()
LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-10.491445 0.000065")
LIST(APPEND LONG_DIAMOND_SCALARS "samples" "122880000 0.0")
LIST(APPEND LONG_DIAMOND_SCALARS "flux" "0.0 0.03")
QMC_RUN_AND_CHECK(long-diamondC_1x1x1_pp-vmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
@ -337,6 +338,7 @@ ENDIF()
LIST(APPEND LONG_DIAMOND2_SCALARS "totenergy" "-21.668293 0.00023")
LIST(APPEND LONG_DIAMOND2_SCALARS "samples" "30720000 0.0")
LIST(APPEND LONG_DIAMOND2_SCALARS "flux" "0.0 0.05")
QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-vmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1_pp"
@ -349,6 +351,7 @@ ENDIF()
LIST(APPEND LONG_HCP_BE_SCALARS "totenergy" "-1.481656 0.000017")
LIST(APPEND LONG_HCP_BE_SCALARS "samples" "399360000 0.0")
LIST(APPEND LONG_HCP_BE_SCALARS "flux" "0.0 0.0001")
QMC_RUN_AND_CHECK(long-hcpBe_1x1x1_pp-vmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/hcpBe_1x1x1_pp"
@ -361,6 +364,7 @@ ENDIF()
LIST(APPEND LONG_MONO_O_SCALARS "totenergy" "-31.776596 0.0002")
LIST(APPEND LONG_MONO_O_SCALARS "samples" "61440000 0.0")
LIST(APPEND LONG_MONO_O_SCALARS "flux" "0.0 0.05")
QMC_RUN_AND_CHECK(long-monoO_1x1x1_pp-vmc_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/monoO_1x1x1_pp"

1
tests/solids/diamondC_1x1x1_pp/qmc_long.in.xml
View File

@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">

1
tests/solids/diamondC_2x1x1_pp/qmc_long.in.xml
View File

@ -79,6 +79,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">

1
tests/solids/hcpBe_1x1x1_pp/qmc_long.in.xml
View File

@ -76,6 +76,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="Be" href="Be.BFD.xml"/>
</pairpot>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">

1
tests/solids/monoO_1x1x1_pp/qmc_long.in.xml
View File

@ -77,6 +77,7 @@
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="O" href="O.BFD.xml"/>
</pairpot>
<estimator type="flux" name="Flux"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp">