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electronic-structure
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Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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nlcglib/md-extrapolation changes
#995
Closed
simonpintarelli
closed
3 weeks ago
simonpintarelli
commented
1 month ago
simulation context: return spla as shared_ptr
md extraplation / nlcglib operators: use shared_ptr
Use shared_ptr for spla_context, beta-projectors. Avoid passing simulation context.
use shared_ptr for beta-projectors, q operator
shared_ptr to store Beta_projectors
add zeros_like for mdarray
unitary similarity transform for diagonal matrix, dia matrix helper
workaround to call lapack ev solver without matrix instead of dmatrix
add svd to linalg.hpp
missing include
fix a typo in dgmm accblas wrapper
enable distributed wfc in nlcglib
add wfc extrapolation to fortran api
add dgmm (matrix-matrix product with diagonal matrix)
kset add
auto ctx() const
auto ctx() const