Fix normalization - Githubissues

shivupa / polyquant

Multiple quantum particles

MIT License

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Fix normalization #78

Closed shivupa closed 2 years ago

shivupa commented 2 years ago

The output basis should be normalized relative to what comes out of a pyscf -> pyscftoqmcpack saveforqmcpack hdf5 file. However the basis used internally should be normalized as we expect them to be (shell normed + normed primitives).

shivupa commented 2 years ago

Yay finally

shivupa commented 2 years ago

SCF includes fewer explicit loops and noalias() calls
We can force independent_converged at the start of the calculation. Useful for restarts.
MOM and iMOM for freezing occupations
Fixed reading in orbitals for multiparticle cases
Consistent MO phases
Change how DMs are calculated. Occupations are now included in the expression.
Reordering orbitals at the start of the calculation is supported
Previously the DIIS parameters were not being passed to the DIIS objects, but that is fixed