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update of quantum code repos and instructions and log files

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This commit is contained in:
Steve Plimpton
2023-03-22 13:46:20 -06:00
parent 375eb46450
commit 5e85baf919
46 changed files with 3178 additions and 5894 deletions
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6
examples/QUANTUM/PySCF/pyscf_mdi.py
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@ -532,14 +532,14 @@ def evaluate():
if periodic:
cell = Cell()
cell.verbose = 4
#cell.verbose = 4 # uncomment to see more PySCF output
cell.atom = atom_str
cell.a = box_str
cell.basis = basis
cell.build()
else:
mol = Mole()
mol.verbose = 4
#mol.verbose = 4 # uncomment to see more PySCF output
mol.atom = atom_str
mol.basis = basis
#mol.max_memory = 10000
@ -557,7 +557,7 @@ def evaluate():
if mode == QMMM:
if periodic: mf = RKS_pbc(cell,xc=xcstr)
else: mf = RKS_nonpbc(mol,xc=xcstr)
mf = qmmm.mm_charge(mf,mm_coords,mm_charges)
mf = qmmm.mm_charge(mf,mm_coords,mm_charges,mm_radii)
if dm_previous_exists:
qm_pe = mf.kernel(dm0=dm_previous)