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qp2/src/density_for_dft/EZFIO.cfg

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2019-01-25 11:39:31 +01:00
[density_for_dft]
type: character*(32)
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.
interface: ezfio, provider, ocaml
default: WFT
[damping_for_rs_dft]
type: double precision
doc: damping factor for the density used in RSFT.
interface: ezfio,provider,ocaml
default: 0.5