Add 4th order derivatives for 2e integrals

sunqm · Mar 18, 2019 · 24aa928 · 24aa928
1 parent ea66f6f
commit 24aa928
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Showing 5 changed files with 458 additions and 4 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 "3.0.14")
+set(qcint_VERSION "3.0.15")
 set(qcint_SOVERSION "3")
 
 if ("${CMAKE_BUILD_TYPE}" STREQUAL "")

diff --git a/ChangeLog b/ChangeLog
@@ -1,5 +1,6 @@
-Version 3.0.15  (2018-?-?):
+Version 3.0.15  (2019-?-?):
 	* F12 second derivatives
+	* Add integrals for Gaussian type geminals
 Version 3.0.14  (2018-11-22):
 	* F12 derivative integrals
 	* New 2c2e integral ( nabla nabla i | j )

diff --git a/README.md b/README.md
@@ -3,9 +3,9 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 3.0.14
+version 3.0.15
 
-2018-11-22
+2019-03-18
 
 
 What is qcint

diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -184,6 +184,7 @@
   '("int1e_ipspnucspip"         ( nabla sigma dot p \| nuc sigma dot p \| nabla ))
   '("int1e_ipipsprinvsp"        ( nabla nabla sigma dot p \| rinv sigma dot p \| ))
   '("int1e_ipsprinvspip"        ( nabla sigma dot p \| rinv sigma dot p \| nabla ))
+  '("int2e_ipip1ipip2"          ( nabla nabla \, \| nabla nabla \, ))
 )
 
 (gen-cint "int3c2e.c"