To enable local state-averaging, the H1EZipFCISolver member functions must be further generalized. Currently, in the dev branch, the *_make_rdm* functions will do local state-averaging correctly thanks to this hacky function:
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# This is a hack designed to, i.e., set |
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# self.fcisolvers[i].nroots = 1 for all i |
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# in the context of StateAverageMixFCISolver._loop_civecs, so that local state-averaging |
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# in the ith Hilbert space can be totally abstracted away from the HIEZipFCISolver, |
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# StateAverageNMixFCISolver layer |
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def _loop_civecs (self, *args, **kwargs): |
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_solver_args = self._solver_args |
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_state_args = self._state_args |
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for i, solver in enumerate (self.fcisolvers): |
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my_args = [] |
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for arg in args: |
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if isinstance (arg, (_state_args, _solver_args)): |
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my_args.append (arg[i]) |
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else: |
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my_args.append (arg) |
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my_kwargs = {} |
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for key, item in kwargs.items (): |
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if isinstance (arg, (_state_args, _solver_args)): |
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my_kwargs[key] = item[i] |
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else: |
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my_kwargs[key] = item |
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yield solver, my_args, my_kwargs |
But kernel, approx_kernel, and the other states_ functions, which use _loop_solver rather than _loop_civecs, generally do not work with local state-averaging.