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SPARC-X
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SPARC
Simulation Package for Ab-initio Real-space Calculations
GNU General Public License v3.0
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add band structure calculation
#197
Closed
xuqimen
closed
11 months ago
xuqimen
commented
11 months ago
Add band structure calculation feature.
Add
readDens_cube
routine for reading input density file.
Fix memory leak issues:
when ixc[2] is nonzero, countPotentialCalculate is not initialized,
EigenFilename is not initialized on processes with rank > 0.
Add a python script in
utils/
for processing
.eigen
files and visualizing the band structure of a given system.
readDens_cube
routine for reading input density file.utils/
for processing.eigen
files and visualizing the band structure of a given system.