Commits

Commits on Jul 5, 2024

Eliminate casting of Dimension objects to pointers within libmoinfo (#3177 )
TiborGY
committedJul 5, 2024

Commits on Jun 6, 2024

Throw PSIEXCEPTION instead of calling abort() in detci (#3168 )
TiborGY
committedJun 6, 2024
Delete the svd file from libmints (#3169 )
TiborGY
committedJun 6, 2024

Commits on May 24, 2024

Libmoinfo rework, part 2 (#3155 )
TiborGY
committedMay 24, 2024

Commits on Apr 8, 2024

Clean up #includes, macros, unnecessary array init, error exits, and other miscellaneous things in libmoinfo (#3112 )
TiborGY
committedApr 8, 2024

Commits on Feb 6, 2024

Touch up block_matrix in libciomr (#3104 )
TiborGY
committedFeb 6, 2024
use throw PSIEXCEPTION instead of exit(1) in DPD (#3117 )
TiborGY
committedFeb 6, 2024

Commits on Nov 29, 2023

clean up leftover PRAGMA_WARNING manipulations from deboosting (#3088 )
TiborGY
committedNov 29, 2023

Commits on Nov 22, 2023

Renovate Dimension object (#2953 )

TiborGY
and
fevangelista
committedNov 22, 2023

Commits on Nov 14, 2023

Modernize BasisSet::print_detail_cfour (#2937 )
TiborGY
committedNov 14, 2023

Commits on Jul 5, 2023

Print full error message to cerr as well, before throwing in psio_error (#2997 )
TiborGY
committedJul 5, 2023

Commits on May 4, 2023

Excise sq_rsp (#2928 )
TiborGY
committedMay 4, 2023

Commits on Apr 28, 2023

Modernize SAPTDIIS label generation (#2804 )
TiborGY
committedApr 28, 2023

Commits on Apr 24, 2023

Remove unused/deprecated schmidt_add and normalize fns from libqt (#2927 )
TiborGY
committedApr 24, 2023

Commits on Apr 21, 2023

Remove now-unused libqt Davidson solver (#2925 )
TiborGY
committedApr 21, 2023

Commits on Apr 19, 2023

Remove unused diagonalizers and linear solvers from dfoccwave::Tensor2d and dfoccwave::Array2d (#2684 )
TiborGY
committedApr 19, 2023

Commits on Apr 6, 2023

Rework factorial and n-choose-k functions in libqt (#2907 )
TiborGY
committedApr 6, 2023

Commits on Mar 15, 2023

Remove long-deprecated LAPACK functions (#2823 )
TiborGY
committedMar 15, 2023

Commits on Feb 11, 2023

Actually clear vectors in Molecule (#2864 )
TiborGY
committedFeb 11, 2023

Commits on Jan 25, 2023

Remove commented-out ras_set() and ras_set2 functions (#2814 )
TiborGY
committedJan 25, 2023

Commits on Jan 19, 2023

remove deprecated rsp diagonalizer and its supporting functions (#2838 )
TiborGY
committedJan 19, 2023
remove deprecated overloads of Matrix::diagonalize (#2837 )
TiborGY
committedJan 19, 2023

Commits on Dec 5, 2022

Add deprecation message to schmidt_add in libqt (#2822 )
TiborGY
committedDec 5, 2022

Commits on Dec 2, 2022

fix build break on FreeBSD due to errno not being included/defined by default (#2811 )
TiborGY
committedDec 2, 2022
Remove superfluous PsiOutStream includes (#2813 )
TiborGY
committedDec 2, 2022

Commits on Nov 29, 2022

Remove set-but-unused labels (char arrays) from ccdensity::RHO_Params (#2805 )
TiborGY
committedNov 29, 2022
add deprecation messages for rsp(...) and sq_rsp(...) (#2798 )
TiborGY
committedNov 29, 2022

Commits on Nov 28, 2022

Replace sq_rsp(...) with a new DSYEV wrapper, part 1 (#2686 )
TiborGY
committedNov 28, 2022

Commits on Nov 27, 2022

do not use or suggest the undocumented -H option for CMake (#2797 )
TiborGY
committedNov 27, 2022

Commits on Nov 21, 2022

bump required/built ADCC version to latest release (#2785 )
TiborGY
committedNov 21, 2022

Commits on Nov 16, 2022

Deprecate some overloads of Matrix::diagonalize (#2738 )
TiborGY
committedNov 16, 2022

Commits on Nov 14, 2022

Commits on Nov 9, 2022

Improve PSIO error messages for READ, WRITE and LSEEK (#2756 )
TiborGY
committedNov 9, 2022