Symmetry operations #293
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Symmetry operations #293
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added 11 commits
September 7, 2018 13:48
…etry-equivalent functions
# Conflicts: # src/apps/chem/CCStructures.cc # src/apps/chem/CCStructures.h # src/apps/chem/CMakeLists.txt # src/apps/chem/Makefile.am # src/apps/chem/TDHF.cc # src/apps/chem/TDHF.h # src/madness/mra/funcplot.h
…hogonalization and linear dependency thresholds
…a exchange for guess virtuals
…to lda potential in the fock operator
…a potential, because its guess is too far off
kottmanj
approved these changes
Oct 24, 2018
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Adding point group symmetry operator to nemo, works but still inefficient