Merge pull request #5299 from ye-luo/fix-short-He_orb_rot_param_grad

Fix short-He_orb_rot_param_grad parameter checking.
QMCPACK · Feb 5, 2025 · 5ab8cbc · 5ab8cbc
2 parents 5638c04 + 4d4fdeb
commit 5ab8cbc
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/tests/molecules/He_param/CMakeLists.txt b/tests/molecules/He_param/CMakeLists.txt
@@ -84,8 +84,8 @@ if(NOT QMC_MIXED_PRECISION)
 
     # Two atomic orbitals, no jastrow
 
-    list(APPEND HE_ORB_ROT_PARAM rot-spo-up_orb_rot_0000_0001 -0.218 0.01) # scalar name, value, error
-    list(APPEND HE_ORB_ROT_PARAM rot-spo-down_orb_rot_0000_0001 -0.218 0.01) # scalar name, value, error
+    list(APPEND HE_ORB_ROT_PARAM rot-spo-up_orb_rot_0000_0001_r -0.218 0.01) # scalar name, value, error
+    list(APPEND HE_ORB_ROT_PARAM rot-spo-down_orb_rot_0000_0001_r -0.218 0.01) # scalar name, value, error
 
     qmc_run_and_check_custom_scalar(
       BASE_NAME
@@ -159,7 +159,7 @@ if(NOT QMC_MIXED_PRECISION)
       SCALAR_VALUES
       HE_ORB_ROT_PARAM)
 
-    list(APPEND HE_ORB_ROT_RHF_PARAM rot-spo-up_orb_rot_0000_0001 -0.766 0.01) # scalar name, value, error
+    list(APPEND HE_ORB_ROT_RHF_PARAM rot-spo-up_orb_rot_0000_0001_r -0.766 0.01) # scalar name, value, error
     qmc_run_and_check_custom_scalar(
       BASE_NAME
       short-He_orb_rot_param_grad_rhf
@@ -180,8 +180,8 @@ if(NOT QMC_MIXED_PRECISION)
 
     # Two atomic orbitals, with jastrow
 
-    list(APPEND HE_ORB_ROT_JASTROW_PARAM rot-spo-up_orb_rot_0000_0001 0.078 0.02) # scalar name, value, error
-    list(APPEND HE_ORB_ROT_JASTROW_PARAM rot-spo-down_orb_rot_0000_0001 0.078 0.02)
+    list(APPEND HE_ORB_ROT_JASTROW_PARAM rot-spo-up_orb_rot_0000_0001_r 0.078 0.02) # scalar name, value, error
+    list(APPEND HE_ORB_ROT_JASTROW_PARAM rot-spo-down_orb_rot_0000_0001_r 0.078 0.02)
     list(APPEND HE_ORB_ROT_JASTROW_PARAM jud_b -0.106 0.013)
 
     qmc_run_and_check_custom_scalar(