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fix ufm params #168

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Merged
srmnitc merged 1 commit into from
Apr 21, 2025
Merged

fix ufm params #168

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13 changes: 8 additions & 5 deletions calphy/liquid.py
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Original file line number Diff line number Diff line change
Expand Up @@ -244,8 +244,8 @@ def run_integration(self, iteration=1):
lmp.command("variable blambda equal 1.0-v_flambda")

lmp.command(
"pair_style hybrid/scaled v_flambda %s v_blambda ufm 7.5"
% self.calc._pair_style_with_options[0]
"pair_style hybrid/scaled v_flambda %s v_blambda ufm %f"
% (self.calc._pair_style_with_options[0], self.ufm_cutoff)
)

pc = self.calc.pair_coeff[0]
Expand All @@ -261,7 +261,10 @@ def run_integration(self, iteration=1):
)

lmp.command("pair_coeff %s" % pcnew)
lmp.command("pair_coeff * * ufm %f 1.5" % self.eps)
lmp.command(
"pair_coeff * * ufm %f %f"
% (self.eps, self.calc.uhlenbeck_ford_model.sigma)
)

lmp.command("compute c1 all pair %s" % self.calc._pair_style_names[0])
lmp.command("compute c2 all pair ufm")
Expand Down Expand Up @@ -341,8 +344,8 @@ def run_integration(self, iteration=1):
lmp.command("variable blambda equal 1.0-v_flambda")

lmp.command(
"pair_style hybrid/scaled v_flambda %s v_blambda ufm 7.5"
% self.calc._pair_style_with_options[0]
"pair_style hybrid/scaled v_flambda %s v_blambda ufm %f"
% (self.calc._pair_style_with_options[0], self.ufm_cutoff)
)

lmp.command("pair_coeff %s" % pcnew)
Expand Down
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