Feature & Refactor: write XC matrix in KS-wfc representation and unify matrix-writing functions#3441
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dyzheng merged 4 commits intodeepmodeling:developfrom Jan 8, 2024
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fix #3443
Feature
The XC matrix in KS-wfc representation with the size of (nbands*nbands) will be useful for the subsequent GW calculation.
Set
out_mat_xcto 1 in INPUT file to output this inOUT.$suffix/k-$ik-Vxc.Refactor
Unify the several functions in
write_HS.hinto one. Now we can useModuleIO::save_matto write a 2d-block parallelized square matrix: