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Bugfix virial with fix electrode

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This commit is contained in:
Ludwig Ahrens-Iwers
2024-07-01 10:05:28 +02:00
committed by Shern Tee
parent 4bb71195aa
commit 49c84dbe1e
6 changed files with 197 additions and 29 deletions
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18
examples/PACKAGES/electrode/madelung/eval.py
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@ -17,14 +17,22 @@ q_ref = float(ref_line[3])
inv11_ref = float(ref_line[4])
inv12_ref = float(ref_line[5])
b1_ref = float(ref_line[6])
felec1_ref = float(ref_line[8])
felyt1_ref = float(ref_line[10])
press_ref = float(ref_line[12])
# out.csv
with open(sys.argv[2]) as f:
out_line = f.readlines()[-1].split(", ")
e_out = float(out_line[0])
q_out = float(out_line[1])
press_out = float(out_line[2])
out_lines = [("energy", e_ref, e_out), ("charge", q_ref, q_out)]
out_lines = [
("energy", e_ref, e_out),
("charge", q_ref, q_out),
("pressure", press_ref, press_out),
]
# vec.csv
vec_file = "vec.csv"
@ -44,6 +52,14 @@ if op.isfile(inv_file):
inv12_out = float(inv_line[1])
out_lines.append(("inv11", inv11_ref, inv11_out))
# forces.lammpstrj
force_file = "forces.lammpstrj"
with open(force_file) as f:
lines = f.readlines()[9:]
for name, i, f_ref in [("felec1", "1", felec1_ref), ("felyt1", "3", felyt1_ref)]:
f_out = next(float(y[3]) for x in lines if (y := x.split()) and y[0] == i)
out_lines.append((name, f_ref, f_out))
lines = []
for label, ref, out in out_lines:
error = rel_error(out, ref)