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Refactor: support asymmetric DM for gint_kernel_rho #3087

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merged 1 commit into from
Oct 23, 2023

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maki49
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@maki49 maki49 commented Oct 22, 2023

In #2460, gint_kernel_rho will be used to calculate a transition electron density from an asymmetric transition density matrix.
Both symmetric and asymmetric algorithms are implemented in mult_psi_DM, but only the symmetric (job=1) algorithm is enabled in gint_kernel_rho before this change.

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@dyzheng dyzheng left a comment

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I think this PR is useful for future development.

@dyzheng dyzheng merged commit 23124d3 into deepmodeling:develop Oct 23, 2023
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@maki49 maki49 deleted the gint_rho branch April 17, 2024 02:40
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2 participants