Code

Node based DFT#475

Code

Merged

gitpeterwind merged 18 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom gitpeterwind:node_xcgitpeterwind/mrchem:node_xcCopy head branch name to clipboardFeb 21, 2024

+461-604

Commits

Commits on Feb 20, 2024

• XC by nodes

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• node based DFT implemented and tested for second order GGA

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• mrcpp tag

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• omp_threads as keyword in the MPI section to set the number of omp threads and override the default value

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• clean ups, comments

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• superfast rotation in sad initial guess

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• use overlap from mrcpp, RRmaximizer slightly optimized

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• update mrcpp git tag

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• dummy

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• Update fetch_mrcpp.cmake

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• fix tests

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• update mrcpp gittag

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• update test and mrcpp gittag

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• update test li_scf_pbe0 json file and gittag

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• doc OMP_NUM_THREADS

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• merge user_ref.rst

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• git rm unwanted files

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• Update doc/users/user_inp.rst

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