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Add XML selection of LR Handler #2190
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Some thoughts on names only to begin with:
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@prckent To answer some of your questions:
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It appears that the CUDA build is broken - you should have an email. |
ye-luo
approved these changes
Jan 8, 2020
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First cut of this. This PR adds the XML tag "LR_handler" to the lattice description and to the wave function specification when parsing ion sets and lattices from an ESHDF5 file.
This will break with XML files which follow Juha's declaration of LR handler type in the Chiesa force estimator... but hopefully this is an overall simplification.
Example of a lattice declaration:
<simulationcell> <parameter name="lattice" units="bohr"> 3.77945227 0.00000000 0.00000000 -0.00000000 3.77945227 0.00000000 -0.00000000 -0.00000000 3.77945227 </parameter> <parameter name="bconds"> p p p </parameter> <parameter name="LR_dim_cutoff" > 15 </parameter> <parameter name="LR_handler" > ewald </parameter> </simulationcell>
Supported types for LR_handler are: