mirror of https://github.com/QMCPACK/qmcpack.git
154 lines
8.7 KiB
XML
154 lines
8.7 KiB
XML
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<!DOCTYPE svg PUBLIC "-//W3C//DTD SVG 1.0//EN"
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<!-- Generated by dot version 1.13 (v16) (Mon August 23, 2004)
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For user: (jnkim) Jeongnim Kim Title: hierarch Pages: 1 -->
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<svg width="831pt" height="740pt"
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viewBox = "-1 -1 830 739"
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xmlns="http://www.w3.org/2000/svg">
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<g id="graph0" class="graph" style="font-family:Times-Roman;font-size:14.00;">
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<title>hierarch</title>
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<text text-anchor="middle" x="414" y="21">ESHDF Schema</text>
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<g id="node1" class="node"><title>1</title>
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<polygon style="fill:none;stroke:black;" points="245,124 331,124 331,28 245,28 245,124"/>
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<text text-anchor="middle" x="288" y="45">eshdf</text>
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<polyline style="fill:none;stroke:black;" points="245,52 331,52 "/>
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<text text-anchor="middle" x="288" y="69">+application</text>
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<text text-anchor="middle" x="288" y="85"> +supercell</text>
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<text text-anchor="middle" x="288" y="101"> +atoms</text>
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<text text-anchor="middle" x="288" y="117"> +electrons</text>
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</g>
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<g id="node2" class="node"><title>app</title>
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<polygon style="fill:none;stroke:black;" points="5,272 83,272 83,224 5,224 5,272"/>
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<text text-anchor="middle" x="44" y="241">application</text>
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<text text-anchor="middle" x="44" y="265">+text</text>
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</g>
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<g id="edge2" class="edge"><title>1->app</title>
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<path style="fill:none;stroke:black;" d="M234,130C177,157 138,117 83,160 64,176 54,204 49,224"/>
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<polygon style="fill:none;stroke:black;" points="234,130 242,130 245,124 238,123 234,130"/>
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</g>
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<g id="node3" class="node"><title>sc</title>
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<polygon style="fill:none;stroke:black;" points="101,272 274,272 274,224 101,224 101,272"/>
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<text text-anchor="middle" x="187" y="241">supercell</text>
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<polyline style="fill:none;stroke:black;" points="101,248 274,248 "/>
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<text text-anchor="middle" x="187" y="265">primitive_cell: double[3][3]</text>
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</g>
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<g id="edge4" class="edge"><title>1->sc</title>
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<path style="fill:none;stroke:black;" d="M254,134C236,165 215,201 201,224"/>
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<polygon style="fill:none;stroke:black;" points="254,134 260,131 260,124 253,127 254,134"/>
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</g>
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<g id="node4" class="node"><title>atoms</title>
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<polygon style="fill:none;stroke:black;" points="291,324 490,324 490,172 291,172 291,324"/>
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<text text-anchor="middle" x="390" y="189">atoms</text>
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<polyline style="fill:none;stroke:black;" points="291,196 490,196 "/>
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<text text-anchor="middle" x="390" y="213">number_of_atoms: int</text>
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<text text-anchor="middle" x="390" y="229"> positions: double[][3]</text>
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<text text-anchor="middle" x="390" y="245"> ?reduced_positions: double[][3]</text>
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<text text-anchor="middle" x="390" y="261"> ?forces: double [][3]</text>
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<polyline style="fill:none;stroke:black;" points="291,268 490,268 "/>
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<text text-anchor="middle" x="390" y="285">number_of_species: int</text>
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<text text-anchor="middle" x="390" y="301"> species_ids: int[]</text>
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<text text-anchor="middle" x="390" y="317"> +species_#</text>
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</g>
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<g id="edge6" class="edge"><title>1->atoms</title>
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<path style="fill:none;stroke:black;" d="M323,134C330,147 338,160 345,172"/>
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<polygon style="fill:none;stroke:black;" points="323,134 324,127 317,124 317,131 323,134"/>
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</g>
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<g id="node6" class="node"><title>els</title>
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<polygon style="fill:none;stroke:black;" points="507,336 664,336 664,160 507,160 507,336"/>
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<text text-anchor="middle" x="585" y="177">electrons</text>
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<polyline style="fill:none;stroke:black;" points="507,184 664,184 "/>
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<text text-anchor="middle" x="585" y="201">number_of_electrons: int</text>
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<text text-anchor="middle" x="585" y="217"> number_of_kpoints: int </text>
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<text text-anchor="middle" x="585" y="233"> functional: string</text>
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<text text-anchor="middle" x="585" y="249"> total_energy: double</text>
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<text text-anchor="middle" x="585" y="265"> number_of_spins: int</text>
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<text text-anchor="middle" x="585" y="281"> psi_r_is_complex: int</text>
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<text text-anchor="middle" x="585" y="297"> psi_r_mesh: int[3]</text>
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<text text-anchor="middle" x="585" y="313"> +density</text>
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<text text-anchor="middle" x="585" y="329"> +kpoint_#</text>
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</g>
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<g id="edge10" class="edge"><title>1->els</title>
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<path style="fill:none;stroke:black;" d="M342,130C404,160 441,123 507,160"/>
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<polygon style="fill:none;stroke:black;" points="342,130 338,123 331,124 334,130 342,130"/>
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</g>
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<g id="node5" class="node"><title>species</title>
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<polygon style="fill:none;stroke:black;" points="317,484 464,484 464,372 317,372 317,484"/>
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<text text-anchor="middle" x="390" y="389">species</text>
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<polyline style="fill:none;stroke:black;" points="317,396 464,396 "/>
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<text text-anchor="middle" x="390" y="413">name: string</text>
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<text text-anchor="middle" x="390" y="429"> valence_charge: int</text>
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<text text-anchor="middle" x="390" y="445"> atomic_number: int</text>
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<text text-anchor="middle" x="390" y="461"> pseudopotential: string</text>
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<text text-anchor="middle" x="390" y="477"> ?mass: double</text>
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</g>
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<g id="edge8" class="edge"><title>atoms->species</title>
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<path style="fill:none;stroke:black;" d="M390,336C390,348 390,361 390,372"/>
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<polygon style="fill:none;stroke:black;" points="390,336 394,330 390,324 386,330 390,336"/>
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</g>
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<g id="node7" class="node"><title>density</title>
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<polygon style="fill:none;stroke:black;" points="494,476 648,476 648,380 494,380 494,476"/>
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<text text-anchor="middle" x="571" y="397">density</text>
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<polyline style="fill:none;stroke:black;" points="494,404 648,404 "/>
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<text text-anchor="middle" x="571" y="421">number_of_gvectors: int</text>
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<text text-anchor="middle" x="571" y="437"> gvectors: double[][3]</text>
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<text text-anchor="middle" x="571" y="453"> mesh: int[3]</text>
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<text text-anchor="middle" x="571" y="469"> +spin_#</text>
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</g>
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<g id="edge12" class="edge"><title>els->density</title>
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<path style="fill:none;stroke:black;" d="M577,348C576,359 576,370 575,380"/>
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<polygon style="fill:none;stroke:black;" points="577,348 581,342 578,336 574,342 577,348"/>
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</g>
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<g id="node9" class="node"><title>kpoint</title>
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<polygon style="fill:none;stroke:black;" points="666,484 824,484 824,372 666,372 666,484"/>
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<text text-anchor="middle" x="745" y="389">kpoint</text>
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<polyline style="fill:none;stroke:black;" points="666,396 824,396 "/>
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<text text-anchor="middle" x="745" y="413">reduced_k: double[3]</text>
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<text text-anchor="middle" x="745" y="429"> weight: double</text>
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<text text-anchor="middle" x="745" y="445"> number_of_gvectors: int</text>
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<text text-anchor="middle" x="745" y="461"> gvectors: double[][3]</text>
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<text text-anchor="middle" x="745" y="477"> +spin_#</text>
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</g>
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<g id="edge16" class="edge"><title>els->kpoint</title>
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<path style="fill:none;stroke:black;" d="M671,345C679,354 688,363 695,372"/>
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<polygon style="fill:none;stroke:black;" points="671,345 670,338 663,336 664,343 671,345"/>
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</g>
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<g id="node8" class="node"><title>spin_d</title>
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<polygon style="fill:none;stroke:black;" points="493,592 649,592 649,544 493,544 493,592"/>
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<text text-anchor="middle" x="571" y="561">spin</text>
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<polyline style="fill:none;stroke:black;" points="493,568 649,568 "/>
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<text text-anchor="middle" x="571" y="585">+(density_r | density_g)?</text>
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</g>
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<g id="edge14" class="edge"><title>density->spin_d</title>
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<path style="fill:none;stroke:black;" d="M571,488C571,508 571,528 571,544"/>
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<polygon style="fill:none;stroke:black;" points="571,488 575,482 571,476 567,482 571,488"/>
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</g>
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<g id="node10" class="node"><title>spin_psi</title>
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<text text-anchor="middle" x="745" y="537">spin</text>
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<polyline style="fill:none;stroke:black;" points="675,544 816,544 "/>
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<text text-anchor="middle" x="745" y="561">number_of_states: int</text>
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<text text-anchor="middle" x="745" y="577"> eigenvalues: double[]</text>
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<text text-anchor="middle" x="745" y="593"> occupations: double[]</text>
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<text text-anchor="middle" x="745" y="609"> +state_#</text>
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</g>
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<g id="edge18" class="edge"><title>kpoint->spin_psi</title>
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<polygon style="fill:none;stroke:black;" points="745,496 749,490 745,484 741,490 745,496"/>
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</g>
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<g id="node11" class="node"><title>state</title>
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<polygon style="fill:none;stroke:black;" points="695,732 796,732 796,652 695,652 695,732"/>
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<text text-anchor="middle" x="745" y="669">state</text>
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<polyline style="fill:none;stroke:black;" points="695,676 796,676 "/>
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<text text-anchor="middle" x="745" y="693">+psi_g</text>
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<text text-anchor="middle" x="745" y="709"> +psi_r</text>
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<text text-anchor="middle" x="745" y="725"> +muffin_tin_#</text>
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</g>
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<g id="edge20" class="edge"><title>spin_psi->state</title>
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