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wavefunction91
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fxc contraction: GKS (noncollinear) for LDA
Build and Test - Compiler Zoo
#448:
Pull request
#232
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susilehtola
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susilehtola:gks-fxc-lda
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fxc contraction: Laplacian-dependent meta-GGAs (RKS and UKS)
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XC nuclear Hessian: basis, moving-grid and partition-weight classes
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Fixes issue 225 by explicit symmetrization of density matrices
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Implement UKS nuclear gradients for Laplacian-dependent meta-GGAs
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Fix per-atom error in the Laplacian meta-GGA nuclear gradient
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Fixes issue 225 by explicit symmetrization of density matrices
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susilehtola:fix_issue_225
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[SYCL] Support for SYCL port in parity with CUDA
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Align CUDA sources with C++17
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48m 31s
JensWehner:cuda_std17
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Fix OneDFT gradient task ordering and MPI distribution
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30d 0h 3m 31s
DCM-Uni-Paderborn:fix-onedft-gradient-task-order
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Restore HIP feature parity with CUDA; make hipify.sh maintainable
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#221
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susilehtola:hip_restore_parity
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Add missing default return values in some helper functions
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franzpoeschel:add-missing-returns
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Add OrbitalEvaluator and Gaussian cube writer utility
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