[cig-commits] [commit] add_gibbs_energy: Attempts to locate tc-burnman discrepancies (9897b21)

[cig_noreply at geodynamics.org]

Repository : https://github.com/geodynamics/burnman

On branch  : add_gibbs_energy
Link       : https://github.com/geodynamics/burnman/compare/0000000000000000000000000000000000000000...2148b324d3e8aa7b527f831eb397590942563008

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commit 9897b212a31b3590fe0e1e40292791f6c8ebae2a
Author: Bob Myhill <myhill.bob at gmail.com>
Date:   Fri Aug 15 23:48:15 2014 +0200

    Attempts to locate tc-burnman discrepancies


>---------------------------------------------------------------

9897b212a31b3590fe0e1e40292791f6c8ebae2a
 burnman/modified_tait.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/burnman/modified_tait.py b/burnman/modified_tait.py
index a21384a..da58861 100644
--- a/burnman/modified_tait.py
+++ b/burnman/modified_tait.py
@@ -56,19 +56,19 @@ def entropydisorder(n):
 def equilibrium_Q(Q, deltaS, P, T, params):
     n=params['BW_n']
     W=params['BW_W'] + P*params['BW_Wv']
-    return params['BW_factor']*(params['BW_deltaH'] - T*deltaS + P*params['BW_deltaV']) + R*T*(lnxdisord(n,Q) - lnxord(n,Q)) + (2.*Q - 1.)*W
+    return params['BW_deltaH'] - T*deltaS + P*params['BW_deltaV'] + R*T*(lnxdisord(n,Q) - lnxord(n,Q)) + (2.*Q - 1.)*W
 
 # see Holland and Powell, 1996
 def gibbs_disord_BW(P, T, params):
     n=params['BW_n']
     deltaS=entropydisorder(n)
     Q=opt.fsolve(equilibrium_Q, 0.999995, args=(deltaS, P, T, params))[0]
-    print P, T, Q, '*** 0 =', equilibrium_Q(Q, deltaS, P, T, params)
+    #print P, T, Q, '*** 0 =', equilibrium_Q(Q, deltaS, P, T, params)
     W=params['BW_W'] + P*params['BW_Wv']
     ideal=(1.-Q)*(params['BW_deltaH'] - T*entropydisorder(n) + P*params['BW_deltaV'] + R*T*lnxdisord(n,Q)) + Q*(R*T*lnxord(n,Q))
     nonideal=(1.-Q)*Q*W
-    print '***', T, ideal/2, (1.-Q)*params['BW_deltaH']/2, (-1.+Q)*T*entropydisorder(n)/2, (1.-Q)*R*T*lnxdisord(n,Q)/2, Q*(R*T*lnxord(n,Q))/2, (1.-Q)*Q*W/2
     Edisord=ideal+nonideal
+    #print '***', T, Q, ideal*(params['BW_factor']), (1.-Q)*params['BW_deltaH']*(params['BW_factor']), (-1.+Q)*T*entropydisorder(n)*(params['BW_factor']), (1.-Q)*R*T*lnxdisord(n,Q)*(params['BW_factor']), Q*(R*T*lnxord(n,Q))*(params['BW_factor']), (1.-Q)*Q*W*(params['BW_factor']), Edisord*(params['BW_factor']), Edisord
     return Edisord
 
 # see Holland and Powell, 2011