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make two-body Jastrow work in 2D #4289

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merged 16 commits into from
Nov 2, 2022
Merged

make two-body Jastrow work in 2D #4289

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e6c548e
make two-body Jastrow work in 2D
Paul-St-Young Oct 21, 2022
efe4288
restore same-spin cusp condition
Paul-St-Young Oct 24, 2022
dc51ca5
disable jastrow hessian in 2d
Paul-St-Young Oct 24, 2022
08a1768
add unit test for 2D jastrow
Paul-St-Young Oct 24, 2022
254f5f6
rename heg2d tests
Paul-St-Young Oct 24, 2022
dac5877
fix real and mixed builds
Paul-St-Young Oct 24, 2022
1479219
move 2d jastrow test
Paul-St-Young Oct 24, 2022
f6996e9
use gamma in wftest
Paul-St-Young Oct 24, 2022
aaf9739
run real PWs in closed shell system
Paul-St-Young Nov 1, 2022
af6432d
Merge branch 'develop' into develop
Paul-St-Young Nov 1, 2022
644b5bd
add random seed to deterministic tests
Paul-St-Young Nov 1, 2022
7be1094
remove commented lines
Paul-St-Young Nov 1, 2022
375c421
recomment size
Paul-St-Young Nov 1, 2022
8d359e4
incorporate 1D cusp
Paul-St-Young Nov 1, 2022
21d4895
create npw at first use
Paul-St-Young Nov 1, 2022
80419a1
clang format
Paul-St-Young Nov 1, 2022
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move 2d jastrow test
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@Paul-St-Young
Paul-St-Young committed Oct 24, 2022
commit 1479219ad5991facaf941abfacac8e91402544d0
7 changes: 3 additions & 4 deletions src/QMCWaveFunctions/tests/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -100,7 +100,8 @@ set(JASTROW_SRC
test_J1OrbitalSoA.cpp
test_J1Spin.cpp
test_J2_bspline.cpp
test_J2_derivatives.cpp)
test_J2_derivatives.cpp
test_2d_jastrow.cpp)
set(DETERMINANT_SRC
FakeSPO.cpp
test_DiracDeterminant.cpp
Expand All @@ -109,8 +110,6 @@ set(DETERMINANT_SRC
test_DiracMatrix.cpp
test_ci_configuration.cpp
test_multi_slater_determinant.cpp)
set(NEW_SRC
test_2d_jastrow.cpp)

# @TODO: Remove when rotations work for complex stuff
if(NOT QMC_COMPLEX)
Expand All @@ -137,7 +136,7 @@ if(ENABLE_OFFLOAD)
set(DETERMINANT_SRC ${DETERMINANT_SRC} test_DiracMatrixComputeOMPTarget.cpp)
endif(ENABLE_OFFLOAD)

foreach(CATEGORY common trialwf sposet jastrow determinant new)
foreach(CATEGORY common trialwf sposet jastrow determinant)
set(UTEST_EXE test_${SRC_DIR}_${CATEGORY})
set(UTEST_NAME deterministic-unit_${UTEST_EXE})
string(TOUPPER "${CATEGORY}_SRC" SOURCE_FILE_VAR_NAME)
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