flexible-atomic-code · mfgu · Dec 26, 2024 · Dec 26, 2024
diff --git a/.circleci/config.yml b/.circleci/config.yml
diff --git a/.gitignore b/.gitignore
diff --git a/.travis.yml b/.travis.yml
diff --git a/ChangeLog b/ChangeLog
diff --git a/LICENSE b/LICENSE
diff --git a/Makefile.in b/Makefile.in
diff --git a/README.md b/README.md
diff --git a/UtilList b/UtilList
diff --git a/blas/Makefile.in b/blas/Makefile.in
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diff --git a/coul/Makefile.in b/coul/Makefile.in
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diff --git a/demo/FeL/Makefile b/demo/FeL/Makefile
diff --git a/demo/FeL/fe.py b/demo/FeL/fe.py
diff --git a/demo/FeL/plot_abund.py b/demo/FeL/plot_abund.py
diff --git a/demo/FeL/plot_rates.py b/demo/FeL/plot_rates.py
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diff --git a/demo/FeL/plot_trates.py b/demo/FeL/plot_trates.py
diff --git a/demo/FeL/print_spec.py b/demo/FeL/print_spec.py
diff --git a/demo/FeL/save.py b/demo/FeL/save.py
diff --git a/demo/FeL/spec.py b/demo/FeL/spec.py
diff --git a/demo/FeL/totex.py b/demo/FeL/totex.py
diff --git a/demo/Make.common b/demo/Make.common
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diff --git a/demo/NeL/ref/Ne03a.ce b/demo/NeL/ref/Ne03a.ce
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diff --git a/demo/NeL/ref/Ne03b.ham b/demo/NeL/ref/Ne03b.ham
diff --git a/demo/NeL/spec.py b/demo/NeL/spec.py
diff --git a/demo/README b/demo/README
diff --git a/demo/aidr/Makefile b/demo/aidr/Makefile
diff --git a/demo/aidr/ref/se.ai b/demo/aidr/ref/se.ai
diff --git a/demo/aidr/ref/se.lev b/demo/aidr/ref/se.lev
diff --git a/demo/aidr/se_ai.py b/demo/aidr/se_ai.py
diff --git a/demo/aidr/se_ai.sf b/demo/aidr/se_ai.sf
diff --git a/demo/check.py b/demo/check.py
diff --git a/demo/excitation/Makefile b/demo/excitation/Makefile
diff --git a/demo/excitation/fe17_excitation.py b/demo/excitation/fe17_excitation.py
diff --git a/demo/excitation/fe17_excitation.sf b/demo/excitation/fe17_excitation.sf
diff --git a/demo/excitation/fe17_excitationM.py b/demo/excitation/fe17_excitationM.py
diff --git a/demo/excitation/fe17_excitationM.sf b/demo/excitation/fe17_excitationM.sf
diff --git a/demo/excitation/ref/ne.ce b/demo/excitation/ref/ne.ce
diff --git a/demo/excitation/ref/ne.ceM b/demo/excitation/ref/ne.ceM
diff --git a/demo/excitation/ref/ne.lev b/demo/excitation/ref/ne.lev
diff --git a/demo/ionization/Makefile b/demo/ionization/Makefile
diff --git a/demo/ionization/fe17_ionization.py b/demo/ionization/fe17_ionization.py
diff --git a/demo/ionization/fe17_ionization.sf b/demo/ionization/fe17_ionization.sf
diff --git a/demo/ionization/ref/ne.ci b/demo/ionization/ref/ne.ci
diff --git a/demo/ionization/ref/ne_f.lev b/demo/ionization/ref/ne_f.lev
diff --git a/demo/pirr/Makefile b/demo/pirr/Makefile
diff --git a/demo/pirr/fe24_pirr.py b/demo/pirr/fe24_pirr.py
diff --git a/demo/pirr/fe24_pirr.sf b/demo/pirr/fe24_pirr.sf
diff --git a/demo/pirr/ref/li.lev b/demo/pirr/ref/li.lev
diff --git a/demo/pirr/ref/li.rr b/demo/pirr/ref/li.rr
diff --git a/demo/polariz/Makefile b/demo/polariz/Makefile
diff --git a/demo/polariz/data.py b/demo/polariz/data.py
diff --git a/demo/polariz/pol.py b/demo/polariz/pol.py
diff --git a/demo/polariz/ref/pol.txt b/demo/polariz/ref/pol.txt
diff --git a/demo/polariz/ref/pop.txt b/demo/polariz/ref/pop.txt
diff --git a/demo/polariz/ref/ta.ce b/demo/polariz/ref/ta.ce
diff --git a/demo/polariz/ref/ta.en b/demo/polariz/ref/ta.en
diff --git a/demo/polariz/ref/ta.tr b/demo/polariz/ref/ta.tr
diff --git a/demo/rmatrix/cs.py b/demo/rmatrix/cs.py
diff --git a/demo/rmatrix/rmx.py b/demo/rmatrix/rmx.py
diff --git a/demo/structure/Makefile b/demo/structure/Makefile
diff --git a/demo/structure/fe17_structure.py b/demo/structure/fe17_structure.py
diff --git a/demo/structure/fe17_structure.sf b/demo/structure/fe17_structure.sf
diff --git a/demo/structure/ref/ne.lev b/demo/structure/ref/ne.lev
diff --git a/demo/structure/ref/ne.tr b/demo/structure/ref/ne.tr
diff --git a/demo/tests/Makefile b/demo/tests/Makefile
diff --git a/demo/tests/diag_hamiltonian.py b/demo/tests/diag_hamiltonian.py
diff --git a/demo/tests/maxwell_rate.py b/demo/tests/maxwell_rate.py
diff --git a/demo/tests/ref/O.sp b/demo/tests/ref/O.sp
diff --git a/demo/tests/ref/diagh_O_a.en b/demo/tests/ref/diagh_O_a.en
diff --git a/demo/tests/simple_crm.py b/demo/tests/simple_crm.py
diff --git a/doc/Makefile b/doc/Makefile
diff --git a/doc/manual.tex b/doc/manual.tex
@@ -2895,9 +2895,7 @@ \subsection{Functions}
 Specify a plasma screening model. \var{z} is the number of free electrons per
 ion in the plasma, \var{n} is the electron density in unit of
 $10^{24}$~cm$^{-3}$. \var{t} is the electron temperature in eV. \var{m} is the
-model choices. $m=0$ uses either the ion-sphere model (when $u=0$) or Stewart-Pyatt screening model (when $u>0$). $m=1$ uses a non-uniform ion-sphere
-model where free electrons follow Fermi-Dirac distribution, in which case,
-\var{t} is a required parameter.
+model choices. $m=0$ uses either the ion-sphere model (when $u=0$) or Stewart-Pyatt screening model (when $u>0$). When using an ion-sphere model, $t=0$ indicates a uniform density model. $m=1$ uses Debye screening model, in which case, \var{t} is a required parameter.
 in this model.
 \end{fundesc}
 

diff --git a/doc/misc/gitcommit.md b/doc/misc/gitcommit.md
diff --git a/doc/misc/jj2ls.md b/doc/misc/jj2ls.md
diff --git a/doc/papers/aidr.dvi b/doc/papers/aidr.dvi
diff --git a/doc/papers/aidr.ps b/doc/papers/aidr.ps
diff --git a/doc/papers/aidr.tex b/doc/papers/aidr.tex
diff --git a/doc/papers/ebfield.pdf b/doc/papers/ebfield.pdf
diff --git a/doc/papers/ebfield.tex b/doc/papers/ebfield.tex
diff --git a/doc/papers/exc.eps b/doc/papers/exc.eps
diff --git a/doc/papers/excitation.dvi b/doc/papers/excitation.dvi
diff --git a/doc/papers/excitation.ps b/doc/papers/excitation.ps
diff --git a/doc/papers/excitation.tex b/doc/papers/excitation.tex
diff --git a/doc/papers/facref.bib b/doc/papers/facref.bib
diff --git a/doc/papers/ion.eps b/doc/papers/ion.eps
diff --git a/doc/papers/ionization.dvi b/doc/papers/ionization.dvi
diff --git a/doc/papers/ionization.ps b/doc/papers/ionization.ps
diff --git a/doc/papers/ionization.tex b/doc/papers/ionization.tex
diff --git a/doc/papers/mcross.pdf b/doc/papers/mcross.pdf
diff --git a/doc/papers/mcross.tex b/doc/papers/mcross.tex
diff --git a/doc/papers/pirr.dvi b/doc/papers/pirr.dvi
diff --git a/doc/papers/pirr.ps b/doc/papers/pirr.ps
diff --git a/doc/papers/pirr.tex b/doc/papers/pirr.tex
diff --git a/doc/papers/rate.eps b/doc/papers/rate.eps
diff --git a/doc/papers/str.eps b/doc/papers/str.eps
diff --git a/doc/papers/structure.dvi b/doc/papers/structure.dvi
diff --git a/doc/papers/structure.ps b/doc/papers/structure.ps
diff --git a/doc/papers/structure.tex b/doc/papers/structure.tex
diff --git a/doc/papers/tr.eps b/doc/papers/tr.eps
diff --git a/faclib/Makefile.in b/faclib/Makefile.in
diff --git a/faclib/angular.c b/faclib/angular.c
diff --git a/faclib/angular.h b/faclib/angular.h
diff --git a/faclib/array.c b/faclib/array.c
diff --git a/faclib/array.h b/faclib/array.h
diff --git a/faclib/cf77.h b/faclib/cf77.h
diff --git a/faclib/cfortran.doc b/faclib/cfortran.doc
diff --git a/faclib/cfortran.h b/faclib/cfortran.h
diff --git a/faclib/cfp.c b/faclib/cfp.c
diff --git a/faclib/cfp.h b/faclib/cfp.h
diff --git a/faclib/config.c b/faclib/config.c
diff --git a/faclib/config.h b/faclib/config.h
diff --git a/faclib/consts.h b/faclib/consts.h
@@ -207,6 +207,7 @@ extern double AMU;
 /* nucleus */
 #define N_ELEMENTS 120
 #define N_ELEMENTS1 (N_ELEMENTS+1)
+#define N_ELEMENTS2 (N_ELEMENTS*(N_ELEMENTS+1)/2)
 #define NISO 58
 #define XFERMI0 (-10.0)
 #define XFERMI1 (+35.0)

diff --git a/faclib/coulomb.c b/faclib/coulomb.c
diff --git a/faclib/coulomb.h b/faclib/coulomb.h
diff --git a/faclib/crm.c b/faclib/crm.c
diff --git a/faclib/crm.h b/faclib/crm.h
diff --git a/faclib/dbase.c b/faclib/dbase.c
@@ -79,6 +79,7 @@ static int _remove_closed = 0;
 static int _ncombex[N_ELEMENTS1];
 static char **_pcombex[N_ELEMENTS1];
 static char _scombex[N_ELEMENTS1][2048];
+static int _adj_ip = 1;
 
 static int _ic_iai[100];
 static int _ix_iai[100];
@@ -7803,7 +7804,7 @@ void CombineDBase(char *pref, int k0, int k1, int kic, int nexc0, int ic) {
   int nexc, ncap, nt, nd, ix, ibx, ifx, ib, cn0, cn1, cn2;
   int ia, *nm, *nklevs, *igk, *ifk, kk, kk1;
   short ***nc;
-  double t0, dt, d0, dd, *egk;
+  double t0, dt, d0, dd, *egk, eip;
   float ***pai;
 
   ncap = 0;
@@ -7903,7 +7904,12 @@ void CombineDBase(char *pref, int k0, int k1, int kic, int nexc0, int ic) {
       }
       nlevs += h0.nlevels;
     }
-
+    if (_adj_ip) {
+      eip = GetGroundIP(z, k);
+      if (eip > 0) {
+	e1 = e0 + eip/HARTREE_EV;
+      }
+    }
     printf("check levels: %d %d %s %d\n", z, k, ifn, nlevs);
     if (k < k1) {
       de[k-k0] = de[k+1-k0]+ (e1p - e0);
@@ -8944,5 +8950,9 @@ void SetOptionDBase(char *s, char *sp, int ip, double dp) {
     _remove_closed = ip;
     return;
   }
+  if (0 == strcmp(s, "dbase:adj_ip")) {
+    _adj_ip = ip;
+    return;
+  }
 }
 
diff --git a/faclib/dbase.h b/faclib/dbase.h