mirror of https://github.com/QMCPACK/qmcpack.git
33 lines
1.3 KiB
Plaintext
33 lines
1.3 KiB
Plaintext
digraph hierarch {
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label="ESHDF Schema";
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labelloc="top";
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node[shape=record]
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edge[dir=back,arrowtail=odiamond]
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1[label="{eshdf|+application\n +supercell\n +atoms\n +electrons}"]
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app[label="{application|+text}"]
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sc[label="{supercell|primitive_cell: double[3][3]}"]
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atoms[label="{atoms|number_of_atoms: int\n positions: double[][3]\n ?reduced_positions: double[][3]\n ?forces: double [][3]| number_of_species: int\n species_ids: int[]\n +species_#}"]
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species[label="{species|name: string\n valence_charge: int\n atomic_number: int\n pseudopotential: string\n ?mass: double}"]
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els[label="{electrons|number_of_electrons: int\n number_of_kpoints: int \n functional: string\n total_energy: double\n number_of_spins: int\n psi_r_is_complex: int\n psi_r_mesh: int[3]\n +density\n +kpoint_#}"]
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density[label="{density|number_of_gvectors: int\n gvectors: double[][3]\n mesh: int[3]\n +spin_#}"]
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spin_d[label="{spin|+(density_r \| density_g)?}"]
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kpoint[label="{kpoint|reduced_k: double[3]\n weight: double\n number_of_gvectors: int\n gvectors: double[][3]\n +spin_#}"]
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spin_psi[label="{spin|number_of_states: int\n eigenvalues: double[]\n occupations: double[]\n +state_#}"]
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state[label="{state|+psi_g\n +psi_r\n +muffin_tin_#}"]
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1->app
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1->sc
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1->atoms
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atoms->species
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1->els
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els->density
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density->spin_d
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els->kpoint
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kpoint->spin_psi
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spin_psi->state
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}
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