Release v6.0.0

sunqm · Sep 24, 2023 · 3673fd0 · 3673fd0
1 parent 5c9fd60
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diff --git a/ChangeLog b/ChangeLog
@@ -1,8 +1,10 @@
-Version 6.0.0 (2023-09-14):
+Version 6.0.0 (2023-09-17):
 	* Add polynomial root finder using the eigenvalue algorithm
 	* Fitting Rys roots of SR integrals with Chebyshev polynomials
+	* Remove GTG integrals which are erroneous in previous versions
+	* Remove coulerf integrals which has been covered by regular int2e functions
 
-Version 5.5.0 (2023-09-14):
+Version 5.5.0 (2023-09-17):
 	* Fix memory leak issue in int4c1e
 	* New integrals related to LRESC
 	* Supports Gaussian model for int1e_grids

diff --git a/README.rst b/README.rst
@@ -1,8 +1,8 @@
 libcint
 =======
 
-version 5.5.0
-2023-09-14
+version 6.0.0
+2023-09-17
 
 
 What is libcint

diff --git a/include/cint.h.in b/include/cint.h.in
@@ -5,7 +5,7 @@
  */
 
 #define CINT_VERSION            @cint_VERSION@
-#define CINT_SOVERSION          @cint_SOVERSION
+#define CINT_SOVERSION          @cint_SOVERSION@
 
 #cmakedefine I8
 #ifdef I8

diff --git a/scripts/rys_tabulate.py b/scripts/rys_tabulate.py
@@ -93,9 +93,10 @@ def polyfit_erf(nroots, x):
 def pkl2table(prefix, pklfile):
     with open(pklfile, 'rb') as f:
         TBASE, rys_tab = pickle.load(f)
-    nt = find_tbase(81)
     TBASE = TBASE.round(6)
-    TBASE = TBASE[:nt+1]
+    nt = len(TBASE) - 1
+    #nt = find_tbase(81)
+    #TBASE = TBASE[:nt+1]
     with open(f'{prefix}_x.dat', 'w') as fx, open(f'{prefix}_w.dat', 'w') as fw:
         fw.write(f'// DATA_TBASE[{len(TBASE)}] = ''{' + (', '.join([str(x) for x in TBASE])) + '};\n')
         fx.write(f'static double DATA_X[] = ''{\n')
@@ -165,5 +166,5 @@ def polyfit_small_x_limits(nroots, x, low=None):
     return pr0, pr1, pw0, pw1
 
 if __name__ == '__main__':
-    generate_table('rys_rw.pkl')
-    #pkl2table('./rys', 'rys_rw.pkl')
+    #generate_table('rys_rw.pkl')
+    pkl2table('./rys', 'rys_rw.pkl')