Integral hexadecapole operator

sunqm · Jun 11, 2018 · 9ab61f2 · 9ab61f2
1 parent 905e74f
commit 9ab61f2
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Showing 5 changed files with 365 additions and 121 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,6 +1,6 @@
 cmake_minimum_required (VERSION 2.6)
 project (qcint C)
-set(qcint_VERSION "3.0.12")
+set(qcint_VERSION "3.0.13")
 
 if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
   set(CMAKE_BUILD_TYPE RELWITHDEBINFO)

diff --git a/ChangeLog b/ChangeLog
@@ -1,3 +1,5 @@
+Version 3.0.13  (2018-06-11):
+	* New integral < | r r r r | >
 Version 3.0.12  (2018-05-01):
 	* New integrals < sigma dot p i | r | sigma dot p j >
 	* Fix the undefined int64_t type in Fortran interface

diff --git a/README.md b/README.md
@@ -3,9 +3,9 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 3.0.12
+version 3.0.13
 
-2018-05-01
+2018-06-11
 
 
 What is qcint

diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -22,6 +22,8 @@
   '("int1e_r"                   ( \| rc \| ))
   '("int1e_r2"                  ( \| rc dot rc \| ))
   '("int1e_rr"                  ( \| rc rc \| ))
+  '("int1e_rrr"                 ( \| rc rc rc \| ))
+  '("int1e_rrrr"                ( \| rc rc rc rc \| ))
   '("int1e_z_origj"             ( \| z \| ))
   '("int1e_zz_origj"            ( \| z z \| ))
   '("int1e_r_origj"             ( \| r \| ))
@@ -38,7 +40,6 @@
   '("int1e_irp"                 ( \| rc nabla \| ))
   '("int1e_irrp"                ( \| rc rc nabla \| ))
   '("int1e_irpr"                ( \| rc nabla rc \| ))
-  '("int1e_irrr"                ( \| rc rc rc \| ))
 )
 
 (gen-cint "intor2.c"