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ChangeLog
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Version 6.1.0 (2023-11-10):
* New second order derivative integrals int1e_grids_ipip
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 (2023-09-17):
* Fix memory leak issue in int4c1e
* New integrals related to LRESC
* Supports Gaussian model for int1e_grids
Version 5.4.0 (2023-07-04):
* Add constant PTR_FRAC_CHARGE for QM/MM interface in pyscf
Version 5.3.0 (2023-03-28):
* Improves rys-roots numerical stability in the near-zero limit
Version 5.2.2 (2023-03-22):
* Improves rys-roots finder accuracy
Version 5.2.1 (2023-01-31):
* Improve error handling for SR-ERI integrals
Version 5.2.0 (2023-01-31):
* Optimize SR-ERI integral screening
Version 5.1.9 (2023-01-09):
* Fix approx_log bug for non-x86 architecture
Version 5.1.8 (2023-01-03):
* Fix integer overflow error in cintopt initialization
Version 5.1.7 (2022-12-06):
* Boundary check when initializing CINTOpt
Version 5.1.6 (2022-08-26):
* Add 4-center 1-electron intergral int4c1e
Version 5.1.5 (2022-08-24):
* New integral int3c1e_ip1
Version 5.1.4 (2022-06-25):
* New integral int1e_r4
Version 5.1.3 (2022-06-15):
* Missing cart2sph function for l=15
Version 5.1.2 (2022-05-03):
* Fix cint3c1e_cart integral
* 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):
* Update cint.h to make CINTEnvVars closed to the definition in qcint
Version 5.0.0 (2021-11-07):
* Improve the cartesian-spinor transformation
* Remove the dependency to BLAS library
* Update the header file cint.h
* Update the drivers for cint2e, cint3c2e, cint3c1e, cint2c2e
Version 4.4.6 (2021-09-27):
* Fix uninitialized variables in rys_roots
Version 4.4.4 (2021-08-07):
* Fix Cartesian-spherical and Cartesian-spinor transformation coefficients
Version 4.4.3 (2021-07-22):
* Fix divide-by-0 bug
* Improve performance of quadruple precision rys-roots function
Version 4.4.2 (2021-07-08):
* Improve short-range rys-roots accuracy
Version 4.4.1 (2021-06-04):
* Fix bugs in int1e_grids for attenuated Coulomb operators
Version 4.4.0 (2021-05-04):
* Fix bugs in c2s transfomration for int1e_grids
* Fix bugs int1e_grids code generator
* Refactor cart2sph
* Refactor int1e drivers
Version 4.3.0 (2021-04-24):
* Add new integral type int1e_grids
* Fix cache size type
Version 4.1.3 (2021-04-13):
* Fix memory address int32 overflow for heavily contracted basis
Version 4.1.2 (2021-04-10):
* Fix a bug due to significant digits of float128 in the core Fmt integrals
Version 4.1.1 (2021-03-21):
* Fix bug in short-range Coulomb core integrals
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
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
Version 2.8.17 (2017-06-29):
* Second order derivatives for 3-center 2-electron integrals
Version 2.8.16 (2017-06-02):
* Add 4-center 1-electron overlap integral
* Add Breit-type integral p1 dot r12 (1/r12^3) r12 dot p2
* Fix code generator to handle (1/r12^3)
Version 2.8.15 (2017-05-22):
* Improved R_qnode convergence
Version 2.8.14 (2017-05-18):
* Fix cint3c2e bug for general contraction on auxiliary basis
Version 2.8.13 (2017-05-13):
* Bugfix for range-separated ssss type integral;
* Bugfix for quad-prec gamma_inc function in rys_roots.
Version 2.8.12 (2017-03-07):
* New 2e integral (ij|pk dot pl)
Version 2.8.11 (2017-03-06):
* New 1e integral <pi |Vnuc| dot pj>
Version 2.8.10 (2017-02-22):
* New 2e integrals (pi dot pj|kl), (pi dot pj|pk dot pl)
Version 2.8.9 (2017-01-09):
* New 3c2e integral (pi dot pj|k)
Version 2.8.8 (2016-10-13):
* Use float128 for high order rys_roots
Version 2.8.6 (2016-07-06):
* Update incomplete gamma function
Version 2.8.5 (2016-06-22):
* New integrals <r^2 i|j> and <r^4 i|j>
Version 2.8.4 (2016-05-19):
* Fix precompile problem for range separation Coulomb integrals
Version 2.8.3 (2016-04-20):
* New 1e integral p Vnuc cross p
Version 2.8.2 (2016-04-09):
* Long range part of range-separated Coulomb operator
Version 2.8.1 (2016-04-07):
* New 3c1e integral <ij|p^2|k>
Version 2.8.0 (2016-03-28):
* Resolve the optimization bug of LLVM for expression (x+epsilon == x)
Version 2.7.0 (2016-03-03):
* Adjust for tensor ordering, from XX, YX, ZX, XY ... to XX, XY, XZ, YX ...
* Update all tests due to the change of cutoff value estimation
Version 2.6.10 (2016-03-02):
* Hessian integrals
* Fix value estimation bug for high order derivatives
Version 2.6.9 (2016-01-22):
* NMR GIAO 3-cetner 2e integrals
Version 2.6.8 (2016-01-07):
* Integrals for Breit interaction
Version 2.6.7 (2015-12-26):
* Integrals (sp i, s, j | k, s, sp l) for Gaunt term
* Integrals (sp i, s, j | sp k, s, l) for Gaunt term
Version 2.6.6 (2015-12-21):
* Integrals (i, s, sp j | sp k, s, l) for Gaunt term
Version 2.6.5 (2015-10-28):
* 3c1e integral generator
* New 3c1e integrals <ij|r^2|k> <ij|r^4|k> <ij|r^6|k>
Version 2.6.4 (2015-10-19):
* cart2sph transformation for l=12
Version 2.6.3 (2015-10-15):
* mixed spinor-cartesian 3c2e integrals
Version 2.6.2 (2015-10-09):
* 3-center 1-electron integrals
* mixed spheric-cartesian 3c2e integrals
* Restore cart2sph transformation interface
Version 2.6.1 (2015-10-07):
* Expose cart2sph transformation functions
Version 2.6.0 (2015-09-25):
* API Updates! To support user-specified gaussian nuclear model,
the intrinsic nuclear model functions are removed. Accordingly,
the 4th element of "atm" argument are changed.
Version 2.5.5 (2015-05-14):
* Provide sqrtl, expl, fabsl functions when compiler does not
fully support c99.
Version 2.5.4 (2015-03-02):
* Change origin of <z>, <zz>, <r> ... integrals. The existed
<z> <r> ... integrals are renamed.
Version 2.5.3 (2015-02-26):
* Add integral ( p i | nuc | p j )
Version 2.5.2 (2015-02-10):
* Expose cartesian to spherical transformation
Version 2.5.1 (2015-01-26):
* Add density fitting integral (sp i sp j | K)
Version 2.5.0 (2015-01-04):
* Add general 2-center and 3-center 2e integrals
* Extend code generator for 2-center and 3-center 2e integrals
* fix a tensor ordering problem of the code generator
Version 2.4.0 (2014-12-24):
* Add 2-center and 3-center 2e integrals
Version 2.3.0 (2014-12-14):
* fix ordering bug in cartesian-GTO integrals
* optimize cartesian to spherical transformation
Version 2.2.0 (2014-12-01):
* update cint1e structure
* add I8 support
Version 2.1.2 (2014-11-25):
* Change to general compiling flags
Version 2.1.1 (2014-11-16):
* Disable the compiling of examples by default
Version 2.1.0 (2014-10-16):
* use cmake
Version 2.0.7 (2014-10-16):
* Fix bug in examples/c_call_cartesian.c
* Add new 1e integrals
Version 2.0.6 (2014-10-13):
* Fix bug in optimizer.c
Version 2.0.5 (2014-09-21):
* Support angular momentum l=6
Version 2.0.4 (2014-08-16):
* Add external cart2sph functions
Version 2.0.3 (2014-05-30):
* Add SOO and SSO integrals
* Update clisp script to handle new integrals
Version 2.0.2 (2014-05-25):
* Small optimization
Version 2.0.1 (2014-04-20):
* Fix bug in optimizer which write data cross array boundary
Version 2.0 (2014-04-20):
* Change API
- Add prefix CINT on built-in function to avoid name conliction
- Change function prototype from
xxx(atm, natm, bas, nbas, env);
to
xxx(atm, natm, bas, nbas, env, opt);
- p function are oredered as px py pz for spheric GTOs.
* Add optimizer which can roughly speed up ERI by 10%
Version 1.2 (2013-12-09):
* Fix bug for the cutoff threshold in 2e integrals
* Optimize 2e integrals for Segment-contracted basis
Version 1.1.4 (2013-07-28):
* Small optimization for memory alloc in cint2e
Version 1.1.3 (2013-06-19):
* Small optimization for matrix transposition
Version 1.1.2 (2013-06-04):
* Change C-Fortran code examples.
* Update testsuits.
* Add new integrals which appear in DHF-DKB calculation.
Version 1.1.1 (2013-05-29):
* Fix bug in function f_bra_cart2spinor_sf.
Version 1.1 (2013-05-29):
* Optimize the transformation from Cartesian GTO to
spheric-spinor GTO.
Version 1.0 (2013-01-15):
* First release.
* 1e-2e contracted cartensian-spheric-spinor GTO integarls.
* Common lisp script to generate integral code.