mirror of https://github.com/QMCPACK/qmcpack.git
71 lines
3.8 KiB
XML
71 lines
3.8 KiB
XML
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
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<eshdf>
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<!-- XML representation of ESHDF File Format -->
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<version type="int" dims="[3]" h5t="Dataset" condition="M"/>
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<schema_url type="string" h5t="Datatset" condition="O"/>
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<supercell h5t="Group">
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<primitive_vectors type="double" dims="[3][3]" h5t="Datatset" condition="M"/>
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<boundary_conditions type="int" dims="[3]" h5t="Datatset" condition="O"/>
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</supercell>
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<atoms h5t="Group">
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<number_of_atoms type="int" h5t="Datatset" condition="M"/>
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<number_of_species type="int" h5t="Datatset" condition="M" id="Ns"/>
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<species_id type="int" dims="[number_of_species]" h5t="Datatset" condition="M"/>
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<positions type="double" dims="[number_of_atoms][3]" h5t="Datatset" condition="O"/>
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<reduced_positions type="double" dims="[number_of_atoms][3]" h5t="Datatset" condition="M"/>
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<forces type="double" dims="[number_of_atoms][3]" h5t="Datatset" condition="O"/>
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<!-- species_i (for i=0; i<Ns; ++i) -->
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<species_0 h5t="Group" type="SpeciesType">
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<name type="string" h5t="Datatset" condition="M"/>
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<valuence_charge type="int" h5t="Datatset" condition="M"/>
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<atomic_number type="int" h5t="Datatset" condition="O"/>
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<pseudopotential type="string" h5t="Datatset" condition="O"/>
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<mass type="double" h5t="Datatset" condition="O"/>
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</species_0>
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<species_1 h5t="Group" type="SpeciesType"/>
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<species_Ns-1 h5t="Group" type="SpeciesType"/>
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</atoms>
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<electrons h5t="Group">
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<number_of_electrons type="int" dims="[2]" h5t="Datatset" condition="M"/>
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<number_of_kpoints type="int" h5t="Datatset" condition="M" id="NK"/>
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<number_of_spins type="int" h5t="Datatset" condition="M"/>
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<psi_r_is_complex type="bool" h5t="Datatset" condition="M"/>
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<psi_r_mesh type="int" dims="[3]" h5t="Datatset" condition="M"/>
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<functional type="string" h5t="Datatset" condition="M"/>
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<total_energy type="double" h5t="Datatset" condition="M"/>
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<density h5t="Group">
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<number_of_gvectors type="int" h5t="Datatset" condition="M"/>
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<gvectors type="int" dims="[number_of_gvectors][3]" h5t="Datatset" condition="M"/>
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<mesh type="int" dims="[3]" h5t="Datatset" condition="M">n0 n1 n2</mesh>
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<spin_0 h5t="Group" type="densityType" condition="M">
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<density_r type="double" dims="[n0][n1][n2]" h5t="Datatset" condition="M"/>
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<density_g type="double" dims="[number_of_gvectors][2]" h5t="Datatset" condition="M"/>
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</spin_0>
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<spin_1 h5t="Group" type="densityType" condition="O"/>
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</density>
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<!-- kpoint_i (for i=0; i<NK; ++i) -->
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<kpoint_0 type="kpointType" condition="M">
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<reduced_k type="double" dims="[3]" h5t="Datatset" condition="M"/>
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<weight type="double" h5t="Datatset" condition="M"/>
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<number_of_gvectors type="int" h5t="Datatset" condition="M"/>
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<gvectors type="int" dims="[number_of_gvectors][3]" h5t="Datatset" condition="M"/>
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<spin_0 type="spinType" condition="M">
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<number_of_states type="int" h5t="Datatset" condition="M" id="S"/>
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<eivenvalues type="double" dims="[number_of_states]" h5t="Datatset" condition="M"/>
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<occupations type="double" dims="[number_of_states]" h5t="Datatset" condition="M"/>
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<!-- state_i (for i=0; i<NK; ++i) -->
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<state_0 type="stateType">
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<!-- psi_g or psi_r has to be provided -->
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<psi_g type="double" dims="[number_of_gvectors][2]" h5t="Datatset" condition="O"/>
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<psi_r type="double" dims="[n0][n1][n2]|[n0][n1][n2][2]" h5t="Datatset" condition="O"/>
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</state_0>
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<state_1 type="stateType"/>
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<state_S-1 type="stateType"/>
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</spin_0>
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<spin_1 type="spinType" condition="O"/>
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</kpoint_0>
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<kpoint_1 type="kpointType"/>
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<kpoint_NK-1 type="kpointType"/>
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</electrons>
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</eshdf>
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