Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs #11
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Draft: Starting exposing A,B,C and the cosines to PWDocument generated inputs #11pietrodelugas wants to merge 2 commits into
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August 25, 2021 07:12
* reads bravais_index and use_alternative attributes from the atomic_structure element and uses them to select an ibrav * uses the cell vectors to compute A,B,C COSAB, COSBC and COSCA parameters status
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Merging these changes when ibrav is specified in the atomic_structure element of the XML input the input will be written using ibrav and the lattice parameters via the A, B. C, COSAB, COSBC, and COSAC variables
starts solving issue #6 by @afonari