mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 06:23:37 +01:00
89 lines
2.1 KiB
INI
89 lines
2.1 KiB
INI
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[nucl_charge_remove]
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doc: Nuclear charges removed per atom
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type:double precision
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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[pseudo_klocmax]
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doc: Maximum value of k for the local component
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type:integer
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interface: ezfio,provider
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[pseudo_n_k]
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doc: Number of gaussians in the local component
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type: integer
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
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[pseudo_v_k]
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doc: Coefficients in the local component
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type: double precision
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
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[pseudo_dz_k]
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doc: Exponents in the local component
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type: double precision
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
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[pseudo_lmax]
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doc: Maximum angular momentum
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type:integer
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interface: ezfio,provider
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[pseudo_kmax]
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doc: Maximum number of functions in the non-local component
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type:integer
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interface: ezfio,provider
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[pseudo_n_kl]
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doc: Number of functions in the non-local component
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type: integer
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[pseudo_v_kl]
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doc: Coefficients in the non-local component
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type: double precision
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[pseudo_dz_kl]
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doc: Exponents in the non-local component
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type: double precision
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[do_pseudo]
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type: logical
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doc: If `True`, pseudo-potentials are used.
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interface: ezfio,provider,ocaml
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default: False
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[pseudo_grid_size]
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type: integer
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doc: Nb of points of the grid for the QMC interfaces
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interface: ezfio,provider,ocaml
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default: 1000
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[pseudo_grid_rmax]
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type: double precision
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doc: R_max of the QMC grid
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interface: ezfio,provider,ocaml
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default: 10.0
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[ao_pseudo_grid]
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type: double precision
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doc: Grid for the QMC interface
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interface: ezfio
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size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
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[mo_pseudo_grid]
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type: double precision
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doc: Grid for the QMC interface
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interface: ezfio
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size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
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