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Steve Plimpton
2023-03-22 09:24:04 -06:00
parent c472821d67
commit 375eb46450
2 changed files with 6 additions and 6 deletions
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10
examples/QUANTUM/PySCF/README
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@ -11,11 +11,11 @@ Step 4: Perform test runs in any of 3 modes
Step 0: What PySCF currently supports
PySCF can be used with fix mdi/qmmm for QM/MM simulations, but not with fix
mdi/qm to perform QM calculations of an entire system. For QM/MM it can use
the direct mode of fix mdi/qmmm, but not the plugin mode. PySCF can calculate
a QM energy and QM forces on each atom, but it cannot compute a QM stress
tensor.
PySCF can be used with fix mdi/qmmm for QM/MM simulations, but not
with fix mdi/qm to perform QM calculations of an entire system. For
QM/MM it can use the direct mode of fix mdi/qmmm, but not the
potential mode. PySCF can calculate a QM energy and QM forces on each
atom, but it cannot compute a QM stress tensor.
PySCF does not support MPI parallelism, so run it on a single MPI task.
But it does support multi-threading via OpenMP. By default it will use

2
examples/QUANTUM/README
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@ -14,7 +14,7 @@ PySCF = quantum chemistry code from Caltech
-----------------------------------------------------
To be added later (as of Feb 2023):
To be added later (as of March 2023):
Quantum Espresso (QE) = DFT code for materials modeling
https://www.quantum-espresso.org