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24 lines
1016 B
INI
24 lines
1016 B
INI
[density_for_dft]
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type: character*(32)
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doc: Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
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interface: ezfio, provider, ocaml
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default: WFT
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[damping_for_rs_dft]
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type: double precision
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doc: damping factor for the density used in RSFT.
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interface: ezfio,provider,ocaml
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default: 0.5
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[no_core_density]
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type: character*(32)
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doc: Type of density. If [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
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interface: ezfio, provider, ocaml
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default: full_density
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[normalize_dm]
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type: logical
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doc: Type of density. If .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
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interface: ezfio, provider, ocaml
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default: True
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