Run all tests, solved merge problems and updated convergence criteria
- Re-run all tests. This showed a couple of interesting things. 1. There was a mistake in the compute_dm code after the PEXSI merge when spin-orbit coupling was introduced 2. I have removed Hprev as it essentially is the same as Hold. Either way it shouldn't produce a huge difference in the tracking of the dEbs, etc. (after all they are not physically used other than for convergence criteria) 3. The change to SCF.Mix Hamiltonian resulted in a huge number of changes in the output. This is because the first step prints out the energies at INIT. However, the Hamiltonian is different because it is initialized after the compute_dm step. - Changed the logic in convergence criteria. Now the convergence criterias are additive and may be fully controlled. However, at least one convergence criteria must be used. Now the default convergence criteria is both the Hamiltonian and the density matrix. This is update...
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