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Minor modification

This commit is contained in:
Atsushi Togo 2015-10-13 18:39:07 +09:00
parent 4e50838b55
commit 788289ff96
1 changed files with 8 additions and 5 deletions
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13
phonopy/qha/eos.py
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@ -44,9 +44,9 @@ def get_eos(eos):
p[2] = B'_0
p[3] = V_0
"""
return p[0]+9.0/16*p[3]*p[1]*(((p[3]/v)**(2.0/3)-1)**3*p[2]+
((p[3]/v)**(2.0/3)-1)**2*
(6-4*(p[3]/v)**(2.0/3)))
return p[0] + 9.0 / 16 * p[3] * p[1] * (
((p[3] / v)**(2.0 / 3) - 1)**3 * p[2] +
((p[3] / v)**(2.0 / 3) - 1)**2 * (6 - 4 * (p[3] / v)**(2.0 / 3)))
# Murnaghan EOS
def murnaghan(p, v):
@ -56,7 +56,9 @@ def get_eos(eos):
p[2] = B'_0
p[3] = V_0
"""
return p[0]+p[1]*v/p[2]*((p[3]/v)**p[2]/(p[2]-1)+1)-p[1]*p[3]/(p[2]-1)
return (p[0]
+ p[1] * v / p[2] *((p[3] / v)**p[2] / (p[2] - 1) + 1)
- p[1] * p[3] / (p[2] - 1))
# Vinet EOS
def vinet(p, v):
@ -68,7 +70,8 @@ def get_eos(eos):
"""
x = (v / p[3]) ** (1.0 / 3)
xi = 3.0 / 2 * (p[2] - 1)
return p[0] + 9 * p[1] * p[3] / (xi**2) * (1 + (xi * (1 - x) - 1) * np.exp(xi * (1 - x)))
return p[0] + (9 * p[1] * p[3] / (xi**2)
* (1 + (xi * (1 - x) - 1) * np.exp(xi * (1 - x))))
if eos=='murnaghan':
return murnaghan