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20 lines
561 B
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20 lines
561 B
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.. _.save_natorb.:
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.. program:: save_natorb
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===========
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save_natorb
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===========
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Save natural MOs into the EZFIO
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This program reads the wave function stored in the EZFIO folder,
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extracts the corresponding natural orbitals and set them as the new MOs
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If this is a multi-state calculation, the density matrix that produces the natural orbitals
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is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
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File: :file:`tools/save_natorb.irp.f`
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