From cccff7bde1bd4538735fe7f4bbf0075e1d8bc48f Mon Sep 17 00:00:00 2001 From: Paul Kent Date: Sun, 2 Mar 2025 11:49:40 -0500 Subject: [PATCH] Add kspace jastrow batched test --- tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 65 ++++++----- .../qmc_short_vmcbatch_kspace.in.xml | 106 ++++++++++++++++++ 2 files changed, 143 insertions(+), 28 deletions(-) create mode 100644 tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_kspace.in.xml diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt index 6d0fa29dfa..38cda144a5 100644 --- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt +++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt @@ -74,35 +74,44 @@ qmc_run_and_check( DIAMOND_SCALARS # VMC ) -if(NOT ENABLE_OFFLOAD) - list(APPEND DIAMOND_KSPACE_SCALARS "totenergy" "-10.500719 0.001769") - list(APPEND DIAMOND_KSPACE_SCALARS "variance" "0.312264 0.028662") - qmc_run_and_check( - short-diamondC_1x1x1_pp-vmc_sdj_kspace - "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" - qmc_short_kspace - qmc_short_kspace.in.xml - 1 - 16 - TRUE - 0 - DIAMOND_KSPACE_SCALARS # VMC - ) +list(APPEND DIAMOND_KSPACE_SCALARS "totenergy" "-10.500719 0.001769") +list(APPEND DIAMOND_KSPACE_SCALARS "variance" "0.312264 0.028662") +qmc_run_and_check( + short-diamondC_1x1x1_pp-vmc_sdj_kspace + "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" + qmc_short_kspace + qmc_short_kspace.in.xml + 1 + 16 + TRUE + 0 + DIAMOND_KSPACE_SCALARS # VMC +) + +qmc_run_and_check( + short-diamondC_1x1x1_pp-vmc_sdj_kspace + "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" + qmc_short_kspace_4_4 + qmc_short_kspace_4_4.in.xml + 4 + 4 + TRUE + 0 + DIAMOND_KSPACE_SCALARS # VMC +) + +qmc_run_and_check( + short-diamondC_1x1x1_pp-vmcbatch_sdj_kspace + "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" + qmc_short_vmcbatch_kspace + qmc_short_vmcbatch_kspace.in.xml + 1 + 16 + TRUE + 0 + DIAMOND_KSPACE_SCALARS # VMC +) - qmc_run_and_check( - short-diamondC_1x1x1_pp-vmc_sdj_kspace - "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp" - qmc_short_kspace_4_4 - qmc_short_kspace_4_4.in.xml - 4 - 4 - TRUE - 0 - DIAMOND_KSPACE_SCALARS # VMC - ) -else() - message(VERBOSE "Skipping k-space Jastrow tests because they are not supported by OFFLOAD build (ENABLE_OFFLOAD=1)") -endif() # Reference OPT run in qmc-ref list(APPEND DIAMOND_OPT_SCALARS "totenergy" "-10.49370 0.0024") diff --git a/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_kspace.in.xml b/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_kspace.in.xml new file mode 100644 index 0000000000..22ba6d20f3 --- /dev/null +++ b/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_kspace.in.xml @@ -0,0 +1,106 @@ + + + + + batched + + + + + 3.37316115 3.37316115 0.00000000 + 0.00000000 3.37316115 3.37316115 + 3.37316115 0.00000000 3.37316115 + + + p p p + + 15 + + + + -1 + 1.0 + + + -1 + 1.0 + + + + + 4 + 4 + 6 + 21894.7135906 + + 0.00000000 0.00000000 0.00000000 + 1.68658058 1.68658058 1.68658058 + + + + + + + + + + + + + + + + +-0.3172516203 -0.2714551466 -0.2368308755 -0.1959509965 -0.149673524 -0.1006788799 +-0.05799436967 -0.02665568718 + + + + + + +0.1565069657 0.09355554336 0.05545579912 0.03036465466 0.01435568497 0.006079234192 +0.002239268468 0.0004061168885 + + + + +0.3471853819 0.2358509257 0.1524282487 0.09492328518 0.05658982415 0.03179902398 +0.01573872491 0.006318590212 + + + + + + +0.1677864259 0.07820325644 -0.6566847458 -0.02628407681 -0.07400038353 +0.01567881686 0.03340956598 -0.02233451109 + + + + +-0.7187512443 -0.4334973599 -0.04630107772 -0.01242607163 0.00287093506 +-0.003361327138 + + + + + + + + + + + + + + + + 16 + 1000 + 8.0 + 2 + 0.3 + 100 + +