Add gradient of olp_sd_sd wrt orbital rotation parameters
#72
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Finite difference of the integral wrt the orbital rotation parameters return zero when the gradient is nonzero. There may be a problem with the derivation. |
Derivatize integrate_sd_sd with respect to elements of the antihermitian
matrix used in the orbital rotation.
Note that the integrals are allowed to be complex
What:
1. Add param_ind_to_rwocol_ind to get the row and column indices from the
parameter index
1. Add method GeneralizedChemicalHamiltonian._integrate_sd_sd_deriv
2. Add tests
Issues:
1. Repeated code (code is as explicit as possible to be parallel
the notes)
Derivatize integrate_sd_sd with respect to elements of the antihermitian
matrix used in the orbital rotation.
Note that the integrals are allowed to be complex
What:
1. Add param_ind_to_rowcol_ind to get the row and column indices from the
parameter index
1. Add method UnrestrictedChemicalHamiltonian._integrate_sd_sd_deriv
2. Add tests
Issues:
1. Repeated code (code is as explicit as possible to be parallel
the notes)
Derivatize integrate_sd_sd with respect to elements of the antihermitian
matrix used in the orbital rotation.
Note that the integrals are allowed to be complex
What:
1. Add param_ind_to_rowcol_ind to get the row and column indices from the
parameter index
1. Add method RestrictedChemicalHamiltonian._integrate_sd_sd_deriv
2. Add tests
Issues:
1. Repeated code (code is as explicit as possible to be parallel
the notes)
Orbital optimization was disabled for solvers that require a gradient. Now that we have a gradient, these solvers can be used with orbital optimization.
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Can be polished up a little bit (Issue #80), but it works and is tested. |
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The gradient will allow orbital optimizations with gradient-based optimizations.
https://trello.com/b/2fdphydV/sprint-orbital-optimization