Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Update multiple time step deterministic test #2381

Merged
merged 4 commits into from
Apr 15, 2020
Merged

Update multiple time step deterministic test #2381

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
97b17e1
Update Deterministic test
Apr 15, 2020
e37d13b
Renaming test and adding conditions
Apr 15, 2020
e436a53
Skipping AoS Test since will not be relevant soon
Apr 15, 2020
6b57344
Remove indent
Apr 15, 2020
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
38 changes: 19 additions & 19 deletions tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -850,29 +850,29 @@ ENDIF()
)


IF(NOT QMC_MIXED_PRECISION)
IF((NOT QMC_MIXED_PRECISION) AND (NOT QMC_CUDA) AND (NOT QMC_COMPLEX) AND ENABLE_SOA)
# DMC cycle 1
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "totenergy" "-10.60408230 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "kinetic" "8.82087707 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "potential" "-19.42495937 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "eeenergy" "-3.08931205 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "ionion" "-12.77566743 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "localecp" "-3.77169276 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "nonlocalecp" "0.21171288 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "mpc" "-2.83915103 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "samples" "18 0.0")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "totenergy" "-11.15181221 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "kinetic" "11.34674025 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "potential" "-22.49855246 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "eeenergy" "-2.72967451 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "ionion" "-12.77566749 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "localecp" "-8.36105699 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "nonlocalecp" "1.36784653 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "mpc" "-2.66313760 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS1_SCALARS "samples" "16 0.0")
# DMC cycle 2
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "totenergy" "-10.14481072 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "kinetic" "10.89167521 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "potential" "-21.03648593 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "eeenergy" "-3.62530316 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "ionion" "-12.77566743 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "localecp" "-5.24780156 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "nonlocalecp" "0.61228622 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "mpc" "-3.43399790 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "totenergy" "-10.20986762 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "kinetic" "18.37238410 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "potential" "-28.58225171 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "eeenergy" "-3.11131238 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "ionion" "-12.77566749 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "localecp" "-11.73812555 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "nonlocalecp" "-0.95714628 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "mpc" "-3.02667676 0.000001")
LIST(APPEND DET_DIAMOND_DMC_LGTS2_SCALARS "samples" "18 0.0")

QMC_RUN_AND_CHECK(bug-deterministic-diamondC_1x1x1_pp-vmc-dmc-lg_ts_sdj
QMC_RUN_AND_CHECK(deterministic-diamondC_1x1x1_pp-vmc-dmc-multi_ts_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
det_qmc_short_vmc_dmc_lg_ts
det_qmc_short_vmc_dmc_lg_ts.in.xml
Expand Down
2 changes: 1 addition & 1 deletion tests/solids/diamondC_1x1x1_pp/det_qmc_short_vmc_dmc_lg_ts.in.xml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@
<parameter name="targetwalkers"> 2 </parameter>
<parameter name="reconfiguration"> no </parameter>
<parameter name="warmupSteps"> 3 </parameter>
<parameter name="timestep"> 0.3 </parameter>
<parameter name="timestep"> 0.6 </parameter>
<parameter name="steps"> 3 </parameter>
<parameter name="blocks"> 3 </parameter>
<parameter name="nonlocalmoves"> yes </parameter>
Expand Down