Changed the Clifford rotation implementation. It should be more efficient mem-allocation-wise and also use only as many gorutines as processors
Changed the Clifford rotation implementation. It should be more efficient mem-allocation-wise and also use only as many gorutines as processors
Removed debug messages, fixed RotateSer and added RotateSerP and RotateP, which take the to-be rotated matrix as an argument, thus reducing memory allocation.
Half way with the NWChem interface
more progress with nwchem, almost ready
NWChem interface completed and produces test output that looks ok to me. The output produced needs to be tested in NWChem before merging to devel
Fixed a few bugs in the NWChem interface
minor comment and test fixes
merge hotfix
Small changes to the NWChem test
Merged the nwchem branch
Merge branch 'hotfix' into devel
Added revPBE to NWChem interface
bugfix in nwchem.go
testing cosmo settings
gofmt'd
Added a 2-step optimization scheme for NWChem
fixes to NWChem: Mostly options for quick optimizations with COSMO
Merge branch 'hotfix' into nwchem
Merge branch 'hotfix' into devel