dummy
less file writing in mp2
CIS class moved to lib/chem/ , sourced by tdhf.cc in /apps/examples/, makefile.am in examples therefore changed
Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness into seprep
Merge branch 'master' of https://github.com/m-a-d-n-e-s-s/madness into seprep
Merge branch 'seprep' of https://github.com/m-a-d-n-e-s-s/madness-seprep
reinserted computation of the dipole moment at convergence
changed cubic back to quadratic orthog and put in test to see if needs repeating
Added --with-mkl configure option. This option, by default, checks for MKL in $MKLROOT director and /opt/intel/mkl directory, and will add the appropriate link commands. Integer size is determined by the --with-fortran-int32 option.
Added system, cpu, and instruction set configure definitions to madness_config.h.
MADNESS will no longer try to build test_googletest when configured without Google test.
generic distributed sorting code
madness::finalize() now fences before commencing with runtime teardown.
- RMI::isend now displays an error message for the user if a message is sent when the RMI task is not running.
- When attempting to send a message, RMI::isend now always throws an exception if the RMI task object is not initialized.
don't flush empty buffers
sample make file fixed
warm and fuzzy
The task new operator is now only specialized when using TBB.
interfacing elemental to distributed matrix
working towards distributing all matrices and eliminated replicated data ... still a long way to go