Dev #234
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Dev #234
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relevant for #220
fix: WF loading from ORCA jsons simplified
check supplied arguments for consistency by comparing the compute trace of the density matrix in the MO basis to the supplied occ-values
orbital norms are now precomputed and multiplied onto the contraction coefficients. this simplifies the overall code a bit and should be quicker, as we save us from some repated multiplications
took me only two days to find this typo, ahhh
requires explicit calculation of cross-basis overlap matrix though
nuclear charges are now corrected by ECP electrons, if specified. add: general loader for wavefunctions from a file that tries to pick the correct format
to be used for DQ-diabatization
now there exists a wrapper that carries out the 2x2 jacobi sweeps by calling two functions: ab_func and cost_func. ab_func returns the A & B values that are used to calculate the rotationa angle and cost_func returns the cost func. This approach avoids code duplication.
factorial2 is now pretabulated and must not be calculated over and over. also replaced the recursive neville interpolation with an unrolled implementation.
now calling Shells.from_basis() creates an object with the appropriate class, e.g., ORCAShells will give ORCAShells again, not Shells, as before.
basically, Shell objects now know, their position in the respective integral matrices.
added comments and updated variable names, to better reflect the stored quantities
removed logic to handle prim_coord. this is now also handled by setting rx_mode from prim_coord.
suitable for TS optimizations, started near local minima.
…d PDB files add: --filter option to restrict the number of reported fragments
accelerates calculations for big systems
add: ability to use only subset of atoms for RMSD restraint add: backone-atom indices are now returned from cluster-generation fix: convergence-indicator in optimization was faulty after checking for desired eigenvalue structure
* Otherwise this will giv an error for python <3.9
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