updated a factor. minor changes otherwise.
coefficient needs to be reordered after initial FCI calculation
minor changes for non-rel superci.
added scaling to recover non-rel limit in zsuperci.
DIIS added for zsuperci.
forgot to add DIIS to header. should compile now.
minor changes.
removed superfluous fock build.
"superfluous" fock build required when no active orbitals specified. closed fock only built when necessary now.
added new function to swap columns for Matrix class; should facilitate non-rel CAS calculations if orbitals need to be reordered. Relativistic extension will be trickier due to Kramers symmetry.
ZCAS should be working. still fairly sensitive.
coefficient format transformation function now static so it can be used elsewhere.
added new kramers adaptation function for zfci. it seems to fix the bugs related to coefficient symmetry, but negatively impacts zcasscf convergence.
needs modification to reduce impact on zcasscf.
coefficient transformation can now be from block to stripe or stripe to block.
will use this to standardize reference object coefficient structure.
minor change
restructuring of coefficient now done in bass class; coefficient in zcasbfgs and zsuperci is now only in block format.
coefficient is transformed to striped format when converting to a reference object.
modified new kramers symmetrization function.
added functionality to distinguish when coefficients have been symmetrized elsewhere, but not enabled since this breaks the test suite.
header modifications
minor change
symmetrize one electron matrices in relmofile.
check time reversal symmetry of coefficient.
minor change