Venado optimizations #297
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Venado optimizations #297
+30,635
−124
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o Kernel before rank update was being used. Fix improves SCF error o Fix the matmul equation by specifying index range on lhs
…code to fix issue with XYZ coordinates being printed across two lines instead of on a single line
o Pass subarray of ham, over to get_skblock o Change get_hsmat nested loop to enable collapse(2) In particular, the collapse() clause improves performance
o Modify get_skblock_inplace to assume zero elements on entry o Modify get_hsmat to zero the ham, over matrices before calc
o Create get_dH_or_dS using new get_skblock_inplace method - Initialize matrices with zero o Use new method in gpmdk o Performance is now on par with cray vectorized method
o Rewrite CPU code to eliminate packs o Offload the calc for nvidia build
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Venado optimizations with many new functionalities added
Notable revisions:
o gpmdk example code for graph-based QMD using the kernel method
o updates to use the new bml_transpose fortran interface
o additional progress subroutines to support gpmdk functionalities
o bug fixes
o modifications to decrease memory allocations, speeding up the code
This change is