✨ NEW: Workchain for calculating Green's functions #192
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the dictionary output is barebones but things like torque could end up there Added output namespace of greens function calculation And added post processing for intersite greens functions to calculate Jij constants
- Fixed some bugs - Streamlined Green's calculation submission - Added feature for calculating Jij in blocks (This is very helpful to keep systems calculatable at large cutoffs and large amount of shells)
Codecov Report
@@ Coverage Diff @@
## develop #192 +/- ##
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- Coverage 77.76% 75.54% -2.22%
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Files 119 121 +2
Lines 14951 15700 +749
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+ Hits 11627 11861 +234
- Misses 3324 3839 +515
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This is a relatively simple workchain running three Green's function workchains for SQA along x, y and z and calculating the full Jij tensor Then the three tensors are decomposed and combined to calculate the isotropic (J_ij), symmetric (S_ij, A_ij) and asymmetric exchange (D_ij)
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Entry point:
fleur.greensfFeatures:
TODO: