mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
27 lines
757 B
INI
27 lines
757 B
INI
[data_energy_var]
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type: double precision
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doc: Variational energy computed with the wave function
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interface: ezfio, provider
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size: (determinants.n_states)
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[data_energy_proj]
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type: double precision
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doc: Projected energy computed with the wave function
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interface: ezfio, provider
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size: (determinants.n_states)
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[data_one_e_dm_alpha_mo]
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interface: ezfio, provider
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doc: Alpha one body density matrix on the |MO| basis computed with the wave function
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type: double precision
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size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
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[data_one_e_dm_beta_mo]
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interface: ezfio, provider
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doc: Beta one body density matrix on the |MO| basis computed with the wave function
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type: double precision
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size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
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