From 46a9f0a08c4e9d5a7777015f68ce57ca5a18e306 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@gmail.com>
Date: Mon, 26 Jun 2023 11:08:04 -0700
Subject: [PATCH] change QM Python wrappers to use ENERGY instead of PE as MDI
 command

---
 examples/QUANTUM/LATTE/latte_mdi.py   | 6 +++---
 examples/QUANTUM/NWChem/nwchem_mdi.py | 6 +++---
 examples/QUANTUM/PySCF/pyscf_mdi.py   | 6 +++---
 3 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/examples/QUANTUM/LATTE/latte_mdi.py b/examples/QUANTUM/LATTE/latte_mdi.py
index 0170feee1f..ba1a83120a 100644
--- a/examples/QUANTUM/LATTE/latte_mdi.py
+++ b/examples/QUANTUM/LATTE/latte_mdi.py
@@ -153,7 +153,7 @@ def mdi_engine(other_options):
 
   # engine --> driver
 
-  mdi.MDI_Register_Command("@DEFAULT","<PE")
+  mdi.MDI_Register_Command("@DEFAULT","<ENERGY")
   mdi.MDI_Register_Command("@DEFAULT","<FORCES")
   mdi.MDI_Register_Command("@DEFAULT",">LATTICE_FORCES")
   mdi.MDI_Register_Command("@DEFAULT","<STRESS")
@@ -232,10 +232,10 @@ def execute_command(command,mdicomm,object_ptr):
   # MDI commands which retreive quantum results
   # each may also trigger the quantum calculation
   
-  elif command == "<PE":
+  elif command == "<ENERGY":
     evaluate()
     ierr = mdi.MDI_Send(qm_pe,1,mdi.MDI_DOUBLE,mdicomm)
-    if ierr: error("MDI: <PE data")
+    if ierr: error("MDI: <ENERGY data")
     
   elif command == "<FORCES":
     evaluate()
diff --git a/examples/QUANTUM/NWChem/nwchem_mdi.py b/examples/QUANTUM/NWChem/nwchem_mdi.py
index 170a15c732..ceb67aefdf 100644
--- a/examples/QUANTUM/NWChem/nwchem_mdi.py
+++ b/examples/QUANTUM/NWChem/nwchem_mdi.py
@@ -159,7 +159,7 @@ def mdi_engine(other_options):
 
   # engine --> driver
 
-  mdi.MDI_Register_Command("@DEFAULT","<PE")
+  mdi.MDI_Register_Command("@DEFAULT","<ENERGY")
   mdi.MDI_Register_Command("@DEFAULT","<FORCES")
   mdi.MDI_Register_Command("@DEFAULT",">LATTICE_FORCES")
   #mdi.MDI_Register_Command("@DEFAULT","<STRESS")
@@ -236,10 +236,10 @@ def execute_command(command,mdicomm,object_ptr):
   # MDI commands which retreive quantum results
   # each may also trigger the quantum calculation
   
-  elif command == "<PE":
+  elif command == "<ENERGY":
     evaluate()
     ierr = mdi.MDI_Send(qm_pe,1,mdi.MDI_DOUBLE,mdicomm)
-    if ierr: error("MDI: <PE data")
+    if ierr: error("MDI: <ENERGY data")
     
   elif command == "<FORCES":
     evaluate()
diff --git a/examples/QUANTUM/PySCF/pyscf_mdi.py b/examples/QUANTUM/PySCF/pyscf_mdi.py
index b48d9ae598..4272ee9c1f 100644
--- a/examples/QUANTUM/PySCF/pyscf_mdi.py
+++ b/examples/QUANTUM/PySCF/pyscf_mdi.py
@@ -189,7 +189,7 @@ def mdi_engine(other_options):
 
   # engine --> driver
 
-  mdi.MDI_Register_Command("@DEFAULT","<PE")
+  mdi.MDI_Register_Command("@DEFAULT","<ENERGY")
   mdi.MDI_Register_Command("@DEFAULT","<FORCES")
   mdi.MDI_Register_Command("@DEFAULT","<LATTICE_FORCES")
   #mdi.MDI_Register_Command("@DEFAULT","<STRESS")
@@ -262,10 +262,10 @@ def execute_command(command,mdicomm,object_ptr):
   # MDI commands which retreive quantum results
   # each may also trigger the quantum calculation
 
-  elif command == "<PE":
+  elif command == "<ENERGY":
     evaluate()
     ierr = mdi.MDI_Send(qm_pe,1,mdi.MDI_DOUBLE,mdicomm)
-    if ierr: error("MDI: <PE data")
+    if ierr: error("MDI: <ENERGY data")
 
   elif command == "<FORCES":
     evaluate()