added SemiconductorPhase

Cantera/python/Cantera/ReactorNet.py

@@ -59,6 +59,10 @@ class ReactorNet:
         using the current state as the initial condition. Default: 0.0 s"""
         _cantera.reactornet_setInitialTime(self.__reactornet_id, t0)
 
+    def setTolerances(self, rtol, atol):
+        """Set the relative and absolute error tolerances."""
+        _cantera.reactornet_setTolerances(self.__reactornet_id, rtol, atol)
+        
     def advance(self, time):
         """Advance the state of the reactor network in time from the current
         time to time 'time'."""

Cantera/python/examples/equilibrium/multiphase_plasma.py

@@ -33,7 +33,7 @@ for n in range(500):
 
     # set the mixture to a state of chemical equilibrium holding
     # temperature and pressure fixed
-    mix.equilibrate("TP",maxsteps=1000,loglevel=0)
+    mix.equilibrate("TP",maxsteps=10000,loglevel=1)
         
     # write out the moles of each species
     writeCSV(f,[t]+ list(mix.speciesMoles()))

Cantera/python/src/pycantera.cpp

@@ -20,6 +20,8 @@
 #else
 //#ifdef HAS_NUMARRAY
 #include "numarray/arrayobject.h"
+//#include "numpy/libnumarray.h"
+
 //#else 
 //#include "numpy/arrayobject.h"
 //#endif

Cantera/src/base/ct2ctml.cpp

@@ -24,7 +24,7 @@
 
 using namespace std;
 
-//#define DEBUG_PATHS
+#undef DEBUG_PATHS
 
 using namespace Cantera;
 
@@ -34,14 +34,26 @@ namespace ctml {
     // environment variable PYTHON_CMD if it is set. If not, return
     // the string 'python'.
     static string pypath() {
-        string s = "python";
+        string s = "ctpython";
         const char* py = getenv("PYTHON_CMD");
+        if (!py) {
+            const char* hm = getenv("HOME");
+            string home = stripws(string(hm));
+            string cmd = string("source ")+home
+                +string("/setup_cantera &> /dev/null");
+            system(cmd.c_str());
+            py = getenv("PYTHON_CMD");
+        }        
         if (py) {
             string sp = stripws(string(py));
             if (sp.size() > 0) {
               s = sp;
             }
         }
+        else {
+            throw CanteraError("ct2ctml", 
+                "set environment variable PYTHON_CMD");
+        }
         return s;
     }
 
@@ -58,6 +70,7 @@ namespace ctml {
                            "python cti to ctml conversion requested for file, " + ppath +
                            ", but not available in this computational environment");
 #endif
+
         time_t aclock;
         time( &aclock );
         int ia = static_cast<int>(aclock);

Cantera/src/thermo/SemiconductorPhase.cpp

@@ -0,0 +1,64 @@
+
+#include "SemiconductorPhase.h"
+
+namespace Cantera {
+
+    const doublereal JD_const1 = 1.0/sqrt(8.0);
+    const doublereal JD_const2 = 3.0/16.0 - sqrt(3.0)/9.0;
+
+    static doublereal JoyceDixon(doublereal r) {
+        return log(r) + JD_const1*r - JD_const2*r*r;
+    }
+
+    //    doublereal SemiconductorPhase::ionizedDonorConcentration() {
+    //    return 1.0/(1.0 + 2.0*exp( fermiLevel() - m_edonor));
+    //}
+
+    //doublereal SemiconductorPhase::ionizedAcceptorConcentration() {
+    //    return 1.0/(1.0 + 2.0*exp( m_eacceptor - fermiLevel()));
+    //}
+
+    //doublereal SemiconductorPhase::_dn(doublereal efermi) {
+    //    m_fermi_level = efermi;
+    //    return electronConcentration() - holeConcentration() +
+    //        ionizedAcceptorConcentration() - ionizedDonorConcentration();
+    //}
+    void SemiconductorPhase::getChemPotentials(doublereal* mu) const {
+        getActivityConcentrations(DATA_PTR(m_work));
+        doublereal r = m_work[0]/nc();
+        mu[0] = ec() + GasConstant*temperature()*(JoyceDixon(r));
+        mu[1] = ev() + + GasConstant*temperature()*(log(m_work[1]/nv()));
+    }
+
+    // units: kmol/m^3
+    doublereal SemiconductorPhase::nc() const {
+        doublereal fctr = effectiveMass_e() * Boltzmann * temperature()/
+                          (2.0*Pi*Planck_bar*Planck_bar);
+        return 2.0*pow(fctr, 1.5)/Avogadro;
+    }
+
+    doublereal SemiconductorPhase::nv() const {
+        doublereal fctr = effectiveMass_h() * Boltzmann * temperature()/
+                          (2.0*Pi*Planck_bar*Planck_bar);
+        return 2.0*pow(fctr, 1.5)/Avogadro;
+    }
+
+    doublereal SemiconductorPhase::ev() const {
+        return 0.0;
+    }
+
+    doublereal SemiconductorPhase::ec() const {
+        return ev() + bandgap();
+    }
+
+    doublereal SemiconductorPhase::bandgap() const {
+        return m_gap;
+    }
+
+
+    // private
+    void SemiconductorPhase::initLengths() {
+        int ns = nSpecies();
+        m_work.resize(ns);
+    }
+}

Cantera/src/thermo/mix_defs.h

@@ -40,6 +40,7 @@ namespace Cantera {
     const int cMetal = 4;          //  MetalPhase in MetalPhase.h
     //    const int cSolidCompound = 5;  //  SolidCompound in SolidCompound.h
     const int cStoichSubstance = 5; // StoichSubstance.h
+    const int cSemiconductor = 7;
 
     const int cLatticeSolid = 20; // LatticeSolidPhase.h
     const int cLattice = 21; 
@@ -69,3 +70,4 @@ namespace Cantera {
 }
 
 #endif
+ 

configure

@@ -2505,6 +2505,15 @@ _ACEOF
 
   hdrs=$hdrs' MetalPhase.h'
 fi
+
+if test "$WITH_SEMICONDUCTOR" = "y"; then
+  cat >>confdefs.h <<\_ACEOF
+#define WITH_SEMICONDUCTOR 1
+_ACEOF
+
+  hdrs=$hdrs' SemiconductorPhase.h'
+  objs=$objs' SemiconductorPhase.o'
+fi
 if test "$WITH_STOICH_SUBSTANCE" = "y"; then
   cat >>confdefs.h <<\_ACEOF
 #define WITH_STOICH_SUBSTANCE 1
@@ -8476,7 +8485,7 @@ fi
 
 
 # Provide some information about the compiler.
-echo "$as_me:8479:" \
+echo "$as_me:8488:" \
      "checking for Fortran 77 compiler version" >&5
 ac_compiler=`set X $ac_compile; echo $2`
 { (eval echo "$as_me:$LINENO: \"$ac_compiler --version </dev/null >&5\"") >&5
@@ -8679,7 +8688,7 @@ _ACEOF
 # flags.
 ac_save_FFLAGS=$FFLAGS
 FFLAGS="$FFLAGS $ac_verb"
-(eval echo $as_me:8682: \"$ac_link\") >&5
+(eval echo $as_me:8691: \"$ac_link\") >&5
 ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
 echo "$ac_f77_v_output" >&5
 FFLAGS=$ac_save_FFLAGS
@@ -8757,7 +8766,7 @@ _ACEOF
 # flags.
 ac_save_FFLAGS=$FFLAGS
 FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
-(eval echo $as_me:8760: \"$ac_link\") >&5
+(eval echo $as_me:8769: \"$ac_link\") >&5
 ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
 echo "$ac_f77_v_output" >&5
 FFLAGS=$ac_save_FFLAGS

configure.in

@@ -430,6 +430,12 @@ if test "$WITH_METAL" = "y"; then
   AC_DEFINE(WITH_METAL)
   hdrs=$hdrs' MetalPhase.h'
 fi
+
+if test "$WITH_SEMICONDUCTOR" = "y"; then
+  AC_DEFINE(WITH_SEMICONDUCTOR)
+  hdrs=$hdrs' SemiconductorPhase.h'
+  objs=$objs' SemiconductorPhase.o'
+fi
 if test "$WITH_STOICH_SUBSTANCE" = "y"; then
   AC_DEFINE(WITH_STOICH_SUBSTANCE)
   hdrs=$hdrs' StoichSubstance.h'

preconfig

@@ -61,7 +61,7 @@ CANTERA_CONFIG_PREFIX=${CANTERA_CONFIG_PREFIX:=""}
 #    default   try to do a full installation, but fall back to a minimal
 #              one in case of errors
 
-PYTHON_PACKAGE=${PYTHON_PACKAGE:="default"}
+PYTHON_PACKAGE=${PYTHON_PACKAGE:="full"}
 
 # Cantera needs to know where to find the Python interpreter.  If
 # PYTHON_CMD is set to "default", then the configuration process will
@@ -179,6 +179,7 @@ DEBUG_MODE="n"
 
 # thermodynamic properties 
 ENABLE_THERMO='y'
+
 ######################################################################
 # optional phase types. These may not be needed by all users. Set them
 # to 'n' to omit them from the kernel.
@@ -186,6 +187,8 @@ ENABLE_THERMO='y'
 WITH_LATTICE_SOLID=${WITH_LATTICE_SOLID:="y"}
 WITH_METAL=${WITH_METAL:="y"}
 WITH_STOICH_SUBSTANCE='y' 
+WITH_SEMICONDUCTOR='y'
+
 
 # This flag enables the inclusion of accurate liquid/vapor equations
 # of state for several fluids, including water, nitrogen, hydrogen,
@@ -523,6 +526,7 @@ export SUNDIALS_VERSION
 
 export WITH_LATTICE_SOLID
 export WITH_METAL
+export WITH_SEMICONDUCTOR
 export WITH_STOICH_SUBSTANCE
 export WITH_PURE_FLUIDS
 export WITH_IDEAL_SOLUTIONS