ROM Pinned H2O #271
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ROM Pinned H2O #271
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* clean up/reorganize main.cc * use shared_ptr in class MGmol
* Add possible periodic dimensions to xyz2in.py
* Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density
* add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions
Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date.
* Atomic potentials were not updated when atomic positions were changed * Added test to make sure energies and forces are the same after positions move by one mesh spacing
* use specified initial conditions for wavefunctions
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