MP2-based Double-Hybrid Gradients and Stress Tensors #1647
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added 6 commits
September 17, 2021 09:29
Refactor matrix treatment in WFC and Linres code Refactor some communication routines in WFC Refactor spin treatment in WFC Use Linres routines for MP2 gradients Add XC and ADMM kernel to MP2 gradients Remove unused variables and dead code Add gradient and stress tensor for double-hybrid functionals
Just pass necessary data Simplify OpenMP implementation Remove unnecessary communication steps Refactor DGEMM counting Refactor spin treatment in RPA/GW code
Refactor calculation of non-separable part Add more operators for GPW plus stress tensor terms Add terms if potential != metric Set default value for EPS_SVD to 0.0 Rebuild MP2 gradient code and add ADMM stress tensors and numerical XC derivatives
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This PR enables Gradients and Stress Tensor for MP2-based Double-Hybrids. The SCF-part may contain
-HF (as before)
-DFT (up to GGAs with numerical or analytical 2nd derivatives)
-ADMM (some exchange corrections may require numerical 2nd derivatives)
-dispersion corrections
From the MP2-side, it contains
-additional interaction operators w/ stress tensor
-mixed metric /potential (w/o SVD)
Misc:
-Refactoring of modules and regtests directories of MP2/RPA
-Removal of old dead code
-Refactoring of Linres modules (kernel routines)