Overview
Request 901591 accepted
- Update to version 4.4.1.
* Fix bugs in int1e_grids for attenuated Coulomb operators
- Updates for version 4.4.0.
* Fix bugs in c2s transfomration for int1e_grids
* Fix bugs int1e_grids code generator
* Refactor cart2sph
* Refactor int1e drivers
- Updates for version 4.3.0.
* Add new integral type int1e_grids
* Fix cache size type
- Updates for version 4.1.3.
* Fix memory address int32 overflow for heavily contracted basis
- Updates for version 4.1.2 .
* Fix a bug due to significant digits of float128 in the core Fmt integrals
- Updates for version 4.1.1.
* Fix bug in short-range Coulomb core integrals
- Updates for version 4.1.0.
* 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
- Add patch fix_control_reaches_end_of_non-void_function.patch
Fix error control reaches end of non-void function in int3c2e.c
Patch fixed upsteam.
- Created by andythe_great
- In state accepted
- Supersedes 901590
Request History
andythe_great created request
- Update to version 4.4.1.
* Fix bugs in int1e_grids for attenuated Coulomb operators
- Updates for version 4.4.0.
* Fix bugs in c2s transfomration for int1e_grids
* Fix bugs int1e_grids code generator
* Refactor cart2sph
* Refactor int1e drivers
- Updates for version 4.3.0.
* Add new integral type int1e_grids
* Fix cache size type
- Updates for version 4.1.3.
* Fix memory address int32 overflow for heavily contracted basis
- Updates for version 4.1.2 .
* Fix a bug due to significant digits of float128 in the core Fmt integrals
- Updates for version 4.1.1.
* Fix bug in short-range Coulomb core integrals
- Updates for version 4.1.0.
* 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
- Add patch fix_control_reaches_end_of_non-void_function.patch
Fix error control reaches end of non-void function in int3c2e.c
Patch fixed upsteam.
badshah400 accepted request
Many thanks