From 4a06d7f58df7879dec9570c89f6589b09ef362fb Mon Sep 17 00:00:00 2001
From: Paul Kent <“kentpr@ornl.gov”>
Date: Sun, 23 Feb 2025 17:39:26 -0500
Subject: [PATCH] diamondC 1x1x1 vmc batched tests
---
tests/solids/diamondC_1x1x1_pp/CMakeLists.txt | 28 ++++++
.../qmc_short_vmcbatch.in.xml | 93 +++++++++++++++++++
.../qmc_short_vmcbatch_pw.in.xml | 92 ++++++++++++++++++
3 files changed, 213 insertions(+)
create mode 100644 tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch.in.xml
create mode 100644 tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_pw.in.xml
diff --git a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
index 5163c2ccce..6d0fa29dfa 100644
--- a/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
+++ b/tests/solids/diamondC_1x1x1_pp/CMakeLists.txt
@@ -9,6 +9,10 @@ list(APPEND DIAMOND_SCALARS "samples" "128000 0.0")
list(APPEND DIAMOND_SCALARS "mpc" "-2.453044 0.004431")
# LIST(APPEND DIAMOND_SCALARS "flux" "0.0 0.4")
+# PW does not setup density; MPC can not be used
+set(DIAMOND_SCALARS_NO_MPC ${DIAMOND_SCALARS})
+list(REMOVE_ITEM DIAMOND_SCALARS_NO_MPC "mpc")
+
qmc_run_and_check(
short-diamondC_1x1x1_pp-vmc_sdj
"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
@@ -21,6 +25,30 @@ qmc_run_and_check(
DIAMOND_SCALARS # VMC
)
+qmc_run_and_check(
+ short-diamondC_1x1x1_pp-vmcbatch_sdj
+ "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
+ qmc_short
+ qmc_short_vmcbatch.in.xml
+ 1
+ 16
+ TRUE
+ 0
+ DIAMOND_SCALARS # VMC
+)
+
+qmc_run_and_check(
+ short-diamondC_1x1x1_pp-vmcbatch_pw_sdj
+ "${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1_pp"
+ qmc_short_pw
+ qmc_short_vmcbatch_pw.in.xml
+ 1
+ 16
+ TRUE
+ 0
+ DIAMOND_SCALARS_NO_MPC # VMC
+)
+
# Hybridrep is not implemented in legacy CUDA but should be correctly error trapped
qmc_run_and_check(
short-diamondC_1x1x1_hybridrep_pp-vmc_sdj
diff --git a/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch.in.xml b/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch.in.xml
new file mode 100644
index 0000000000..1b1d142dbf
--- /dev/null
+++ b/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch.in.xml
@@ -0,0 +1,93 @@
+
+
+
+
+ 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
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
+-0.04445345869 -0.02135082917
+
+
+
+
+
+
+0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
+0.02915953995 0.0122402581
+
+
+
+
+0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
+0.04145899033 0.01690645936
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 16
+ 1000
+ 8.0
+ 2
+ 0.3
+ 100
+
+
diff --git a/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_pw.in.xml b/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_pw.in.xml
new file mode 100644
index 0000000000..6a9f2b3ae5
--- /dev/null
+++ b/tests/solids/diamondC_1x1x1_pp/qmc_short_vmcbatch_pw.in.xml
@@ -0,0 +1,92 @@
+
+
+
+
+ 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
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
+-0.04445345869 -0.02135082917
+
+
+
+
+
+
+0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
+0.02915953995 0.0122402581
+
+
+
+
+0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
+0.04145899033 0.01690645936
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 16
+ 1000
+ 8.0
+ 2
+ 0.3
+ 100
+
+