Release 4.1.0

ChangeLog

@@ -1,77 +1,113 @@
+Version 4.1.0 (2021-02-15):
+ * Add new Rys roots and weights algorithm
+ * Improve integral accuracy for high angular momentum basis
+ * Improve integral accuracy for short-range Coulomb integrals
+ * Add supports of 2-e integrals up to l=15
+
 Version 4.0.7 (2020-11-23):
- Fix bug in rys_roots R_dnode function when R_dsmit fails to find all roots
+ * Fix bug in rys_roots R_dnode function when R_dsmit fails to find all roots
+
 Version 4.0.6 (2020-11-13):
  * Fix return value bug in rysroots
+
 Version 4.0.5 (2020-10-30):
  * Fix prescreening bug in int3c2e
+
 Version 4.0.4 (2020-10-29):
  * Fix cache size bug in int3c1e
+
 Version 4.0.3 (2020-10-27):
  * Fix memory allocation in int3c1e
  * Improve macro MALLOC_INSTACK
+
 Version 4.0.2 (2020-10-03):
  * Fix typedef Function in cint_funcs.h
+
 Version 4.0.1 (2020-10-02):
  * Update docs
+
 Version 4.0.0 (2020-09-23):
  * API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF.
  Integral screening parameter can be passed through env[PTR_EXPCUTOFF]
  * Add short-range integrals for range-separation
  * Handle linear dependency in Rys polynomial
  * Avoid calling exit function (issue #41)
+
 Version 3.1.1 (2020-08-25):
  * Fix bug in (py, pz, px) order
+
 Version 3.1.0 (2020-08-25):
  * Add convention py, pz, px
+
 Version 3.0.20 (2020-05-13):
  * Fix integral ggkin
+
 Version 3.0.19 (2019-11-30):
  * support fractional nuclear charges
+
 Version 3.0.18 (2019-07-02):
  * Fix undefined varialbe in nabla-rinv integral
  * Add integral < i | nabla-rinv | j >
+
 Version 3.0.17 (2019-04-29):
  * 3c2e and 2c2e integrals for Gaussian type geminals
+
 Version 3.0.16 (2019-03-23):
  * New 2nd order 3c2e integral ( i j | nabla nabla k )
+
 Version 3.0.15 (2019-03-18):
  * F12 second derivatives
  * Add integrals for Gaussian type geminals
  * Add 4th order derivatives of 2e integrals
+
 Version 3.0.14 (2018-11-22):
  * F12 derivative integrals
  * New 2c2e integral ( nabla nabla i | j )
+
 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
+
 Version 3.0.11 (2018-03-23):
  * Fix breit integrals
+
 Version 3.0.10 (2018-03-20):
  * New integrals
  <i | r p | j>,
  <i | r r p | j>,
  <i | r p r | j> and
  <i | r r r | j>
+
 Version 3.0.9 (2018-03-08):
  * New integrals (i |nabla j) and -1/2 *(i | nabla^2 j)
+
 Version 3.0.8 (2018-02-14):
  * Fix Fortran APIs
+
 Version 3.0.7 (2018-01-15):
  * Add 3-center SOC integrals
+
 Version 3.0.6 (2017-12-20):
  * Add integrals for X2C graidents and hessian
+
 Version 3.0.5 (2017-12-11):
  * Use cmake policy for OSX rpath
+
 Version 3.0.4 (2017-10-07):
  * Update tests to pass ppc64 architecture
+
 Version 3.0.3 (2017-10-04):
  * Fix the long double precision issue in rys_roots for armv7
+
 Version 3.0.2 (2017-10-02):
  * Update root-finding code in rys_roots
+
 Version 3.0.1 (2017-09-27):
  * Fix typo in rys_roots output message
+
 Version 3.0.0 (2017-09-20):
  * Change github master branch to the 3.0 version
 

README

@@ -1,8 +1,8 @@
 libcint
 =======
 
-version 4.0.7
-2020-11-23
+version 4.1.0
+2021-02-15
 
 
 What is libcint