Fix density matrix equations: add missing sum and remove contradictor…#141
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curry30three wants to merge 1 commit intopsi4:masterfrom
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Fix density matrix equations: add missing sum and remove contradictor…#141curry30three wants to merge 1 commit intopsi4:masterfrom
curry30three wants to merge 1 commit intopsi4:masterfrom
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…y factor of 2 Updated the formula for the one-particle density matrix D and corrected the notation for occupied orbitals.
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Updated the formula for the one-particle density matrix D and corrected the notation for occupied orbitals.
Description
Fixed the missing summation over occupied orbitals in the AO density matrix equation, and removed the contradictory factor of 2 in the MO density matrix equation to ensure consistency with the code.
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