Release v5.1.2

sunqm · May 4, 2022 · 9380671 · 9380671
1 parent 53b1de0
commit 9380671
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diff --git a/ChangeLog b/ChangeLog
@@ -1,3 +1,10 @@
+Version 5.1.2  (2022-05-03):
+	* New integrals 
+	  <i | nabla nabla r | j>
+	  <i | nabla r nabla | j>
+	  <i | nabla nabla nabla 1/r | j>
+	  <i | nabla nabla 1/r nabla | j>
+
 Version 5.1.1  (2022-01-18):
 	* Fix integer overflow in gto_norm function
 Version 5.1.0  (2021-12-24):

diff --git a/README.md b/README.md
@@ -3,8 +3,8 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 5.1.1
-2022-01-18
+version 5.1.2
+2022-05-03
 
 
 What is qcint

diff --git a/scripts/auto_intor.cl b/scripts/auto_intor.cl
@@ -174,6 +174,8 @@
   '("int1e_ipnucip"             ( nabla \| nuc \| nabla ))
   '("int1e_ipiprinv"            ( nabla nabla \| rinv \| ))
   '("int1e_iprinvip"            ( nabla \| rinv \| nabla ))
+  '("int1e_ipipr"               ( nabla nabla \| rc \| ))
+  '("int1e_iprip"               ( nabla \| rc \| nabla ))
   '("int2e_ipip1"               ( nabla nabla \, \| \, ))
   '("int2e_ipvip1"              ( nabla \, nabla \| \, ))
   '("int2e_ip1ip2"              ( nabla \, \| nabla \, ))
@@ -214,6 +216,13 @@
   '("int3c1e_iprinv"            ( p \, \| rinv \| ))
 )
 
+(gen-cint "deriv3.c"
+  '("int1e_ipipipnuc"           ( nabla nabla nabla \| nuc \| ))
+  '("int1e_ipipiprinv"          ( nabla nabla nabla \| rinv \| ))
+  '("int1e_ipipnucip"           ( nabla nabla \| nuc \| nabla ))
+  '("int1e_ipiprinvip"          ( nabla nabla \| rinv \| nabla ))
+)
+
 (gen-cint "int1e_grids1.c"
   '("int1e_grids_ip"            ( nabla \| grids \| ))
   '("int1e_grids_ipvip"         ( nabla \| grids \| nabla ))