qmd-progress
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lanl
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
Two mayor issues corrected: - Files that were not closed after usage - The electronic structure type of the System type was not deallocated. - - - This change is ...
I suggest adding the topic `electronic-structure` in the About section
Current synthetic Hamiltonian used in benchmark is 1d. Sparsity is much less and filling faster for a 3d Hamiltonian. Let's add a 3d synthetic Hamiltonian.
Kernel
O(N) implementation of pre-conditioned kernel calculation using implicit Fermi-Dirac response calculations. --- This change is [](https://reviewable.io/reviews/lanl/qmd-progress/169)
Signed-off-by: Nicolas Bock - - - This change is [](https://reviewable.io/reviews/lanl/qmd-progress/277)
Here are some issues I found with the recently updated documentation 1) There is no mention or link to documentation in README file 2) https://github.com/lanl/qmd-progress/blob/master/docs/TUTORIALS.rst The sentence "Remember to refer...
In build.sh, we have: ${CMAKE:=cmake} .. \ -DCMAKE_BUILD_TYPE="${CMAKE_BUILD_TYPE}" \ ${CMAKE_PREFIX_PATH:+-DCMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}"} \ ... I don't understand how it is supposed to work. Are we trying to append something to CMAKE_PREFIX_PATH? It...
There are various instances of call to functions with names ending with "deprecatded". See for instance: https://github.com/lanl/qmd-progress/blob/a1dd863b14e2b052d279135cfbfe0d5a096258b8/src/prg_sp2_mod.F90#L183 It is confusing to me. Should they be replaced by other (newer) functions?
Setting up one row at a time when building initial Hamiltonian can be very time consuming. Is there a better way?
**Describe the bug** Compiling PROGRESS with most recent gfortran compiler (gcc 11.0.0) results in a compiler error (as in the compiler itself breaks). I recognize that this is very likely...
