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fix sqm energy #283

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Merged
wanghan-iapcm merged 1 commit into from
May 14, 2022
Merged

fix sqm energy #283

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8 changes: 2 additions & 6 deletions dpdata/amber/sqm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,6 @@
kcal2ev = EnergyConversion("kcal_mol", "eV").value()

START = 0
READ_ENERGY = 1
READ_CHARGE = 2
READ_COORDS_START = 3
READ_COORDS = 6
Expand All @@ -25,7 +24,8 @@ def parse_sqm_out(fname):
flag = START
for line in f:
if line.startswith(" Total SCF energy"):
flag = READ_ENERGY
energy = float(line.strip().split()[-2])
energies.append(energy)
elif line.startswith(" Atom Element Mulliken Charge"):
flag = READ_CHARGE
elif line.startswith(" Total Mulliken Charge"):
Expand All @@ -34,10 +34,6 @@ def parse_sqm_out(fname):
flag = READ_COORDS_START
elif line.startswith("QMMM: Forces on QM atoms"):
flag = READ_FORCES
elif flag == READ_ENERGY:
energy = float(line.strip().split()[-2])
energies.append(energy)
flag = START
elif flag == READ_CHARGE:
ls = line.strip().split()
atom_symbols.append(ls[-2])
Expand Down