From ea8c88061db3a07be0e8bb0d235efceef1992c8a Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 12 May 2022 15:34:22 -0400 Subject: [PATCH] fix sqm energy The code read the electronic energy instead of the total SCF energy. This commit fixes it. --- dpdata/amber/sqm.py | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/dpdata/amber/sqm.py b/dpdata/amber/sqm.py index 86a84e1d9..62f7424e9 100644 --- a/dpdata/amber/sqm.py +++ b/dpdata/amber/sqm.py @@ -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 @@ -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"): @@ -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])