new NSE table (#1350)

A new NSE table for aprox19 created with pynucastro replaces the original NSE table. This has mostly the same range of validity, but has finer dlogT spacing and also tabulates dAbar/dt, d<B/A>/dt, and e_nu. This also contains a notebook that can be used to inspect the true NSE result from pynucastro at an arbitrary thermodynamic point. Finally, we include the python script that generates the table.
AMReX-Astro · Nov 9, 2023 · 6ceeb5d · 6ceeb5d
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diff --git a/Make.Microphysics_extern b/Make.Microphysics_extern
@@ -92,7 +92,7 @@ ifeq ($(USE_NSE_TABLE),TRUE)
 endif
 
 nsetable:
-	@if [ ! -f nse.tbl ]; then echo Linking nse.tbl; ln -s $(NETWORK_PATH)/nse.tbl .; fi
+	@if [ ! -f $(NSE_TABLE_NAME) ]; then echo Linking $(NSE_TABLE_NAME); ln -s $(NETWORK_PATH)/$(NSE_TABLE_NAME) .; fi
 
 
 # include the network
@@ -148,5 +148,4 @@ endif
 clean::
 	@if [ -L helm_table.dat ]; then rm -f helm_table.dat; fi
 	@if [ -L reaclib_rate_metadata.dat ]; then rm -f reaclib_rate_metadata.dat; fi
-	@if [ -L nse.tbl ]; then rm -f nse.tbl; fi
-	$(foreach t, $(wildcard *_betadecay.dat *_electroncapture.dat), $(shell if [ -L $t ]; then rm -f $t; fi))
+	$(foreach t, $(wildcard *_betadecay.dat *_electroncapture.dat nse*.tbl), $(shell if [ -L $t ]; then rm -f $t; fi))
diff --git a/integration/nse_update_simplified_sdc.H b/integration/nse_update_simplified_sdc.H
@@ -44,6 +44,9 @@ void sdc_nse_burn(BurnT& state, const Real dt) {
     Real abar_out;
     Real dq_out;
     Real dyedt;
+    Real dabardt;
+    Real dbeadt;
+    Real enu;
     Real X[NumSpec];
 
     Real ye_in = state.y[SFX+iye] / state.rho;
@@ -56,7 +59,7 @@ void sdc_nse_burn(BurnT& state, const Real dt) {
     // get the current NSE state from the table
 
     nse_interp(T_in, state.rho, ye_in,
-               abar_out, dq_out, dyedt, X);
+               abar_out, dq_out, dyedt, dabardt, dbeadt, enu, X);
 
     Real dyedt_old = dyedt;
 
@@ -118,7 +121,7 @@ void sdc_nse_burn(BurnT& state, const Real dt) {
         // source estimates
 
         nse_interp(T_new, eos_state.rho, eos_state.aux[iye],
-                   abar_out, dq_out, dyedt, X);
+                   abar_out, dq_out, dyedt, dabardt, dbeadt, enu, X);
 
         // note that the abar, dq (B/A), and X here have all already
         // seen advection implicitly

diff --git a/integration/nse_update_strang.H b/integration/nse_update_strang.H
@@ -40,6 +40,9 @@ void nse_burn(BurnT& state, const Real dt) {
   Real abar_out;
   Real dq_out;
   Real dyedt;
+  Real dabardt;
+  Real dbeadt;
+  Real enu;
   Real X[NumSpec];
 
   // get the energy -- we are assuming that rho, T are valid on input
@@ -56,7 +59,7 @@ void nse_burn(BurnT& state, const Real dt) {
   // in terms of the auxiliary composition, Ye, abar, and B/A
 
   nse_interp(T_in, state.rho, state.aux[iye],
-             abar_out, dq_out, dyedt, X);
+             abar_out, dq_out, dyedt, dabardt, dbeadt, enu, X);
 
   // update Ye
 
@@ -65,7 +68,7 @@ void nse_burn(BurnT& state, const Real dt) {
   // now get the composition from the table using the updated Ye
 
   nse_interp(T_in, state.rho, state.aux[iye],
-             abar_out, dq_out, dyedt, X);
+             abar_out, dq_out, dyedt, dabardt, dbeadt, enu, X);
 
 
   // this is MeV / nucleon -- here aux has not yet been updated, so we

diff --git a/networks/aprox19/Make.package b/networks/aprox19/Make.package
@@ -1,4 +1,5 @@
 CEXE_headers += network_properties.H
+CEXE_headers += nse_table_size.H
 
 ifeq ($(USE_REACT),TRUE)
   CEXE_headers += actual_network.H
@@ -7,3 +8,5 @@ ifeq ($(USE_REACT),TRUE)
   USE_SCREENING   = TRUE
   USE_NEUTRINOS   = TRUE
 endif
+
+NSE_TABLE_NAME := nse_aprox19.tbl
diff --git a/networks/aprox19/README.md b/networks/aprox19/README.md
@@ -10,3 +10,12 @@ species and reaction rates.
 We thank Frank for allowing us to redistribute these routines.
 
 We can use the tabulated NSE together with this network.
+
+----
+
+Note: there are 2 protons in this network.
+
+* `H1` is hydrogen that participates in the p-p chain and CNO cycle
+
+* `p` are protons that result from photodisintegration and participate
+  in the NSE at the Fe-group
diff --git a/networks/aprox19/nse.tbl b/networks/aprox19/nse.tbl
diff --git a/networks/aprox19/nse_aprox19.tbl b/networks/aprox19/nse_aprox19.tbl
diff --git a/networks/aprox19/nse_table_size.H b/networks/aprox19/nse_table_size.H
@@ -0,0 +1,27 @@
+#ifndef NSE_TABLE_SIZE_H
+#define NSE_TABLE_SIZE_H
+
+#include <string>
+
+namespace nse_table_size {
+
+    const std::string table_name{"nse_aprox19.tbl"};
+
+    constexpr int ntemp = 101;
+    constexpr int nden = 31;
+    constexpr int nye = 15;
+
+    constexpr Real logT_min = 9.4;
+    constexpr Real logT_max = 10.4;
+    constexpr Real dlogT = 0.01;
+
+    constexpr Real logrho_min = 7.0;
+    constexpr Real logrho_max = 10.0;
+    constexpr Real dlogrho = 0.1;
+
+    constexpr Real ye_min = 0.43;
+    constexpr Real ye_max = 0.5;
+    constexpr Real dye = 0.005;
+
+}
+#endif
diff --git a/nse_tabular/README.md b/nse_tabular/README.md
@@ -1,150 +1,105 @@
 # Tabular NSE
 
-``aprox19`` can model nuclear statistical equilibrium at high
-densities.  This is accomplished by switching from integrating the ODE
-system of 19 nuclei to doing a table look-up on the results from a
-network with 125 nuclei.
-
-The NSE table was provided by Stan Woosley:
-
-from Stan:
-
-> Probably all the code needs for hydrodynamics and energy generation
-> is abar and Ye (given rho and T) so to follow explosions you can use
-> the smaller table. It also gives crude measures of nucleosyntheis in
-> n+p+helium, si-ca, fe group. Probably good enough for NSE
->
-> If you are following bufk nucleosynthesis you can use the larger table
-> which gives 125 isotopes packaged into 19 (CASTRO used to use the 19
-> iso network of KEPLER, maybe it no longer does?). These abundances can
-> be interpolated by a simple extension of the usetable.f routine to
-> more variables
-
-The mapping of the nuclei from the large network to the 19 we carry is:
-
-* 1: is H1  is 0
-* 2: is mostly 3He
-* 3: 4He
-* 4: 12C
-* 5: 14N
-* 6: 16O
-* 7: 20Ne
-* 8: 24Mg
-* 9: 28Si
-* 10: 32S
-* 11: 36Ar
-* 12: 40Ca
-* 13: 44Ti
-* 14: 48Cr
-* 15: 52Fe
-* 16: all other iron group except 56Ni
-* 17: 56Ni
-* 18: neutrons
-* 19: protons
-
-More from Stan:
-
-> The Ye of those 19 isotopes may not agree exactly with the Ye of the
-> table and the latter should be used in the hydro and EOS. In fact
-> since the A of abund 16 is not given, Ye is indeterminate.
->
-> Carrying all these isotopes merely adds to the memory so long as you
-> are in nse, but if you are following a continuum of burning from He
-> (or H) to NSE you may need them.  In fact, I think all burning
-> stages can be handled with tables e.g. for carbon burning makes
-> tables of compsition for carbon burned at constant T and rho and
-> interpolate in X12, T and rho, though some thought must e given to
-> the initial carbon abundance.
->
-> Anyway the above packing is for a calculation with 125 isotopes. I can
-> send you a larger table with all 125 species and you can pack it as
-> you wish. The file is 158 MB Actually I just sent it by dropbox
-
-
-Here is a sample dYe/dt is calculated using Fuller rates for this
-composition NSE for T9, rho, Ye = 3.16, 1.e8, .5 Its mostly 56Ni 28.0
-56.0 9.920E-01
+``nse_tabular`` provides support for reading in and interpolating from
+a tabulation of an NSE state from a large collection of nuclei.  The
+idea is that this table will be used where the thermodynamic state has
+entered NSE (high T, rho) and a regular network will be used
+elsewhere.
 
+This requires compiling with
+
+```
+USE_NSE_TABLE=TRUE
 ```
-  3.16E+00  1.00E+08  5.00E-01
-   0.0   1.0   6.149E-18   1.0   1.0   3.141E-05
-   1.0   2.0   5.188E-21   1.0   3.0   4.965E-31
-   2.0   3.0   1.538E-19   2.0   4.0   5.488E-07
-   2.0   5.0   8.226E-28   3.0   5.0   7.983E-17
-   6.0  12.0   3.216E-15   8.0  16.0   5.311E-14
-  10.0  20.0   1.008E-16  11.0  23.0   1.294E-22
-  12.0  24.0   3.484E-12  12.0  25.0   6.399E-20
-  12.0  26.0   2.960E-23  13.0  26.0   4.577E-17
-  13.0  27.0   8.624E-17  13.0  28.0   2.992E-24
-  14.0  28.0   1.272E-06  14.0  29.0   5.002E-13
-  14.0  30.0   1.200E-16  15.0  30.0   2.119E-11
-  15.0  31.0   3.205E-12  16.0  31.0   2.333E-09
-  15.0  32.0   5.157E-19  16.0  32.0   6.497E-06
-  15.0  33.0   6.483E-24  16.0  33.0   9.448E-12
-  16.0  34.0   2.171E-14  17.0  35.0   3.794E-11
-  17.0  36.0   1.442E-17  18.0  36.0   1.039E-05
-  17.0  37.0   1.709E-21  18.0  37.0   2.516E-11
-  18.0  38.0   2.728E-13  18.0  39.0   4.245E-22
-  19.0  39.0   4.852E-10  18.0  40.0   1.721E-27
-  19.0  40.0   4.656E-17  20.0  40.0   6.916E-05
-  19.0  41.0   5.917E-22  20.0  41.0   6.967E-11
-  19.0  42.0   1.339E-29  20.0  42.0   1.026E-13
-  19.0  43.0   6.402E-35  20.0  43.0   2.629E-20
-  21.0  43.0   2.583E-12  20.0  44.0   9.057E-24
-  21.0  44.0   7.455E-17  22.0  44.0   4.369E-07
-  21.0  45.0   4.493E-19  22.0  45.0   1.028E-10
-  20.0  46.0   7.435E-36  21.0  46.0   5.855E-25
-  22.0  46.0   2.656E-11  21.0  47.0   6.112E-29
-  22.0  47.0   2.003E-16  23.0  47.0   1.693E-09
-  20.0  48.0   6.858E-49  21.0  48.0   1.448E-35
-  22.0  48.0   4.188E-19  23.0  48.0   5.716E-13
-  24.0  48.0   3.612E-05  21.0  49.0   3.609E-40
-  22.0  49.0   1.653E-25  23.0  49.0   9.805E-15
-  24.0  49.0   1.105E-07  22.0  50.0   3.375E-29
-  23.0  50.0   7.061E-20  24.0  50.0   4.772E-08
-  22.0  51.0   1.131E-38  23.0  51.0   6.795E-23
-  24.0  51.0   1.069E-12  25.0  51.0   2.601E-06
-  22.0  52.0   5.116E-47  23.0  52.0   7.728E-31
-  24.0  52.0   1.153E-14  25.0  52.0   1.621E-09
-  26.0  52.0   6.167E-03  23.0  53.0   5.212E-38
-  24.0  53.0   1.332E-21  25.0  53.0   9.123E-11
-  26.0  53.0   2.544E-05  23.0  54.0   1.793E-48
-  24.0  54.0   6.539E-27  25.0  54.0   1.499E-16
-  26.0  54.0   3.758E-05  27.0  54.0   6.603E-06
-  24.0  55.0   1.819E-36  25.0  55.0   1.318E-20
-  26.0  55.0   6.657E-10  27.0  55.0   1.012E-03
-  24.0  56.0   2.376E-44  25.0  56.0   6.359E-29
-  26.0  56.0   6.959E-13  27.0  56.0   1.230E-07
-  28.0  56.0   9.920E-01  25.0  57.0   6.007E-36
-  26.0  57.0   5.610E-20  27.0  57.0   5.570E-10
-  28.0  57.0   5.882E-04  25.0  58.0   3.779E-45
-  26.0  58.0   3.792E-25  27.0  58.0   8.540E-16
-  28.0  58.0   2.178E-05  26.0  59.0   3.766E-34
-  27.0  59.0   3.999E-20  28.0  59.0   1.732E-10
-  29.0  59.0   8.068E-07  26.0  60.0   5.413E-41
-  27.0  60.0   7.227E-28  28.0  60.0   2.320E-13
-  30.0  60.0   9.784E-07  26.0  61.0   1.015E-51
-  27.0  61.0   8.329E-34  28.0  61.0   6.271E-20
-  26.0  62.0   1.008E-59  27.0  62.0   4.070E-43
-  28.0  62.0   1.802E-24  27.0  63.0   3.144E-50
-  28.0  63.0   8.278E-33  27.0  64.0   1.316E-60
-  28.0  64.0   1.132E-38  28.0  65.0   3.709E-48
-  28.0  66.0   4.697E-55
-``
-which is summarized in the table as
-
-``
-     9.50000     8.00000 5.00000E-01 3.19627E-05 8.77542E-05 9.99880E-01 5.58734E+01 8.64229E+00 4.96722E-04 0.00000E+00 1.58959E-19 5.48846E-07 3.21588E-15 0.00000E+00 5.31077E-14 1.00820E-16 3.48367E-12 1.27462E-06 6.49684E-06 1.03892E-05 6.91567E-05 4.38678E-07 3.88804E-05 6.19209E-03 1.66798E-03 9.91981E-01 6.14888E-18 3.14138E-05
-``
-
-regarding the term dYedt:
-
-What is tabulated is wrate which is the sum of all electron capture
-and positron decay rates times the appropriate abundances minus a
-similar rate for beta decay and positron capture
-
- wrate=rectot+rpdtot-redtot-rpctot
-
-So if electron capture dominates wrate is positive
-
-The inference is that it is a positive term that is subtracted from Ye
+
+This will change the equation of state to work in terms of (Y_e, abar,
+B/A) and those quantities will be added to the aux state in the
+network.
+
+Interpolation from the table is done with a tricubic interpolating
+polynomial.
+
+
+## Table contents
+
+The table provides:
+
+* log10(rho) : density in CGS
+
+* log10(T) : temperature in K
+
+* Ye : electron fraction
+
+* Abar : mean molecular weight ($1/\bar{A} = \sum_k X_k / A_k$)
+
+* <B/A> : average binding energy per nucleon in MeV
+ ($\langle B/A \rangle = \sum_k X_k B_k / A_k$)
+
+* dYe/dt : evolution of the electron fraction in 1/s
+
+* dAbar/dt : evolution of Abar in 1/s
+
+* d<B/A>/dt : evolution of <B/A> in MeV/s
+
+* e_nu : weak rate neutrino loss energy in erg/g/s
+
+* X(A), X(B), ... : the reduced composition mass fractions.  They are
+  assumed to be in the same order as the nuclei in the on-grid network.
+
+
+## Generating the table
+
+Table generation is managed via pynucastro.  For the current table
+in Microphysics, the script `make_nse_table.py` will create the
+NSE state at a number of table grid points and output the table
+as a file.  There are a few things to control here:
+
+* The nuclei used in the NSE calculation.
+
+  Currently we use 98.  The main limits are lake of weak rates
+  for some with lower A and lack of reliable spins for very
+  neutron rich nuclei.
+
+* The "on-grid" network to reduce down to.
+
+  This requires writing a function that bins the NSE nuclei down to
+  the nuclei carried on the grid.  Presently the script does this for
+  `aprox19`.
+
+* The number of grid points and the extrema
+
+  It doesn't make sense to consider temperatures below 1.e9 K and very
+  low Ye requires a lot of nuclei with low Z/A to ensure that the NSE
+  solver converges well.
+
+  Sometimes the solver can fail to converge, but may do so if a better
+  initial guess for the chemical potentials is provided.  There is an
+  attempt to cache the chemical potentials that worked for the last
+  temperature to hopefully accelerate the convergence.
+
+The script will take a long time to run.  Upon completion, the
+following should be copied into the on-grid network's subdirectory
+(e.g. `networks/aprox19/`):
+
+* `nse.tbl` : this is the table itself.  *It should really be renamed
+  do something like* `nse_<network>.tbl`, where `<network>` is
+  replaced by the network name, e.g. `aprox19`.
+
+* `nse_table_size.H` : this contains the information about the table
+  size needed to allocate the memory to store the table and to index
+  into it.  Note the `table_name` string in the header should be
+  updated to reflect the new name of the table.
+
+The data is ordered such that rho varies the slowest (from low to
+high), T varies the next slowest (from low to high), and Ye varies the
+fastest (from high to low).
+
+## Outputting for a different network
+
+At the moment, the script is configured for ``aprox19``.  To change it
+to output to a different network, a new function needs to be added in
+the same form as the ``get_aprox19_comp`` function.  The job of that
+run is to reduce the composition down to that of the network on the
+grid.  The main thing that would need to be done is to change the list
+of nuclei and update the list ``X[]`` to output them in the proper
+order.