ROMFPMD_CLEAN rebased on release (#433)#434
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* Copy ROMFPMD branch changes * Add test for Davidson with fixed mixing (#402) * Various fixes in GridFunc and others (#403) * Add LLVM build script for condo @ ORNL (#406) * Fix code to silence LLVM warnings (#405) * Fine tune script to compare timers (#407) * Print out compiler and MPI version (#408) * Enable build without ScaLapack (#404) * Add test for Polak-Ribiere solver (#409) * Fix testIons to use catch2 (#410) * Some clean up in Poisson related classes (#411) * Change PCG convergence criterion (#412) * use relative convergence w.r.t. right handside, not intial residual * Add test for Poisson solver (PCG) (#413) * Add timers in ExtendedGridOrbitals (#414) * streamline some code * Minor fix --------- Co-authored-by: Siu Wun Cheung <cheung26@llnl.gov>
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Copy ROMFPMD branch changes
Add test for Davidson with fixed mixing (Add test for Davidson with fixed mixing #402)
Various fixes in GridFunc and others (Various fixes in GridFunc and others #403)
Add LLVM build script for condo @ ORNL (Add LLVM build script for condo @ ORNL #406)
Fix code to silence LLVM warnings (Fix code to silence LLVM warnings #405)
Fine tune script to compare timers (Fine tune script to compare timers #407)
Print out compiler and MPI version (Print out compiler and MPI version #408)
Enable build without ScaLapack (Enable build without ScaLapack #404)
Add test for Polak-Ribiere solver (Add test for Polak-Ribiere solver #409)
Fix testIons to use catch2 (Fix testIons to use catch2 #410)
Some clean up in Poisson related classes (Some clean up in Poisson related classes #411)
Change PCG convergence criterion (Change PCG convergence criterion #412)
use relative convergence w.r.t. right handside, not intial residual
Add test for Poisson solver (PCG) (Add test for Poisson solver (PCG) #413)
Add timers in ExtendedGridOrbitals (Add timers in ExtendedGridOrbitals #414)
streamline some code
Minor fix