Density Matrix Purification Solvers with optional GPU acceleration #240
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| "sp2-accel": 22, | ||
| "trs4" : 14 | ||
| } | ||
| _solver = int() |
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## main #240 +/- ##
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- Coverage 70.65% 70.38% -0.27%
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Files 159 163 +4
Lines 20058 20241 +183
Branches 7133 7212 +79
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- Misses 2267 2344 +77
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With this PR I want to introduce DMP solvers implemented in our
GAMBITSlibrary totblite. Additionally, acuSOLVER´-based DSYGVD solver is also added.GAMBITS` depends on LAHVA which provides a BLAS LAPACK interface with easy switching between CPU and GPU based execution.In general we would need to discuss how our CD/CI can test for GPU builds.
There are also a few changes in this PR that affect the solver type, those are mainly needed when interfacing
tbliteto CREST or another program based on MD simulations where we would like to have a solver that can exist for multiple singlepoint calculations. Additional work, will also be needed inCRESTbut that is also prepared.Further details about the method and it's implementation can be found here: https://chemrxiv.org/engage/chemrxiv/article-details/678e35ecfa469535b9c804c4
ToDos: