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Reblessed 2 tests

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This commit is contained in:
Harry Moffat 2008-12-17 17:37:40 +00:00
parent 43ec65c716
commit afccaea449
2 changed files with 255 additions and 45 deletions
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120
test_problems/cathermo/HMW_test_1/output_blessed.txt
View file

@ -105,15 +105,57 @@ a2 = 3.04284e-10
F = -1.259847
F = -1.259847
F = -1.259847
Step 8:
Cl- lngamma[i]= -0.000641 gamma[i]= 0.999359
-1.25985 1.23558 -1.90923e-07 -5.27697e-11 0.023626 0
H+ lngamma[i]= 1.531269 gamma[i]= 4.624042
-1.25985 2.47714 0.290353 0 0.023626 0
Na+ lngamma[i]= -0.000641 gamma[i]= 0.999359
-1.25985 1.23558 1.02952e-10 -5.11533e-08 0.023626 0
OH- lngamma[i]= -0.609449 gamma[i]= 0.543650
-1.25985 1.45998 -0.833208 0 0.023626 0
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.25985
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.53127 gamma[i]= 4.624042
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.25985
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.60945 gamma[i]= 0.543650
Step 9:
term1= -1.489777 sum1= 3.205458 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 3.431360 osmotic_coef= 1.281273
@ -199,15 +241,57 @@ a2 = 3.04284e-10
F = -1.259847
F = -1.259847
F = -1.259847
Step 8:
Cl- lngamma[i]= -0.000641 gamma[i]= 0.999359
-1.25985 1.23558 -1.90923e-07 -5.27697e-11 0.023626 0
H+ lngamma[i]= 1.531269 gamma[i]= 4.624042
-1.25985 2.47714 0.290353 0 0.023626 0
Na+ lngamma[i]= -0.000641 gamma[i]= 0.999359
-1.25985 1.23558 1.02952e-10 -5.11533e-08 0.023626 0
OH- lngamma[i]= -0.609449 gamma[i]= 0.543650
-1.25985 1.45998 -0.833208 0 0.023626 0
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.25985
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.53127 gamma[i]= 4.624042
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.25985
Bin term with Cl-: 2 m_j BMX = 1.18833
m_j Z CMX = 0.04725
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = 0.02363
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = -0.00064 gamma[i]= 0.999359
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.25985
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = 0.02363
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.60945 gamma[i]= 0.543650
Step 9:
term1= -1.489777 sum1= 3.205458 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 3.431360 osmotic_coef= 1.281273

180
test_problems/cathermo/HMW_test_3/output_blessed.txt
View file

@ -106,15 +106,57 @@ Index Name MoleF MolalityCropped Charge
F = -1.305230
F = -1.305230
F = -1.305230
Step 8:
Cl- lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 -1.90923e-07 -5.27697e-11 -0.085074 0
H+ lngamma[i]= 1.377186 gamma[i]= 3.963731
-1.30523 2.47714 0.290353 0 -0.085074 0
Na+ lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 1.02952e-10 -5.11533e-08 -0.085074 0
OH- lngamma[i]= -0.763533 gamma[i]= 0.466017
-1.30523 1.45998 -0.833208 0 -0.085074 0
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.30523
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.37719 gamma[i]= 3.963731
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.30523
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.76353 gamma[i]= 0.466017
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
@ -200,15 +242,57 @@ Index Name MoleF MolalityCropped Charge
F = -1.305230
F = -1.305230
F = -1.305230
Step 8:
Cl- lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 -1.90923e-07 -5.27697e-11 -0.085074 0
H+ lngamma[i]= 1.377186 gamma[i]= 3.963731
-1.30523 2.47714 0.290353 0 -0.085074 0
Na+ lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 1.02952e-10 -5.11533e-08 -0.085074 0
OH- lngamma[i]= -0.763533 gamma[i]= 0.466017
-1.30523 1.45998 -0.833208 0 -0.085074 0
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.30523
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.37719 gamma[i]= 3.963731
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.30523
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.76353 gamma[i]= 0.466017
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
@ -300,15 +384,57 @@ Index Name MoleF MolalityCropped Charge
F = -1.305230
F = -1.305230
F = -1.305230
Step 8:
Cl- lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 -1.90923e-07 -5.27697e-11 -0.085074 0
H+ lngamma[i]= 1.377186 gamma[i]= 3.963731
-1.30523 2.47714 0.290353 0 -0.085074 0
Na+ lngamma[i]= 0.018952 gamma[i]= 1.019133
-1.30523 1.40926 1.02952e-10 -5.11533e-08 -0.085074 0
OH- lngamma[i]= -0.763533 gamma[i]= 0.466017
-1.30523 1.45998 -0.833208 0 -0.085074 0
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.30523
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.37719 gamma[i]= 3.963731
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.30523
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.76353 gamma[i]= 0.466017
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028