Compatibility w/ PySCF #1859 (issue #40) #41
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Update some class initializations to correspond to the PySCF MCSCF refactor in PySCF PR #1859. This is the minimal necessary change to pass existing unit tests.
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Thanks for this! |
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SCF convergence tolerances may need to be increased for test_lpdft.py, or else validation thresholds should be loosened. |
in future, may need to tighten SCF convergence tolerances
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Update some class initializations to correspond to the PySCF MCSCF refactor in PySCF PR #1859. This is the minimal necessary change to pass existing unit tests.