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Merge pull request #3834 from lammps/mdi-wrapper-tweak

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Make QM wrappers more MDI-compatible with QM energy
This commit is contained in:
Axel Kohlmeyer
2023-07-06 03:31:20 -04:00
committed by GitHub
parent afe2226797 46a9f0a08c
commit 146245e6ae
3 changed files with 9 additions and 9 deletions
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6
examples/QUANTUM/LATTE/latte_mdi.py
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@ -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()

6
examples/QUANTUM/NWChem/nwchem_mdi.py
View File

@ -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()

6
examples/QUANTUM/PySCF/pyscf_mdi.py
View File

@ -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()