Merge: v3.0.0 documentation updates from deepmodeling/develop into abacusmodeling/develop #201
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* Create soc.md * Update docs/advanced/scf/soc.md Co-authored-by: Chun Cai <[email protected]>
docs: remove ase doc
* docs : fix two links * docs : fix hsolver.md, rst does not recognize double dollar sign * doc : fix some links * docs : fix some latex expressions in input-main.md * docs : fix latex expression in input-main.md Co-authored-by: wenfei-li <[email protected]>
… from abacusmodeling/abacus-develop/develop (deepmodeling#1326) * Fix: SOC calculation in PW code would caused nan * Fix: setting of k-points in NSPIN=2 has conflict with Pkpoints in numerical_basis.cpp * Fix: nscf with hybrid functional 'hse' or 'pbe0' or 'scan0' * Fix: generating orbitals outputs with nspin=2 * Update the documents for DFT+U * Modify the help documents of wannier90 and berry phase Mainly modified Berry_phase.md and Wannier90.md in the docs/advanced/ folder. Adjusted the files in example/interface_wannier90. * Adjust the file in example/interface_wannier90. * Revise the error in the documents of DFT+U * Update docs/advanced/input_files/input-main.md Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Qx80610702 <[email protected]> Co-authored-by: jingan <[email protected]> Co-authored-by: Chun Cai <[email protected]> Co-authored-by: Wenfei Li <[email protected]>
* workflow: add dflow script for examples * improve FindPPORB func in dflow_run.py
* Docs: update initialization.md * Apply suggestions from code review Co-authored-by: Wenfei Li <[email protected]>
* docs : add page for faq Co-authored-by: wenfei-li <[email protected]>
wflow: improve dflow_run.py
wflow: fix a bug in dflow_run.py
Docs: fix the INPUT of wfc/lcao_ienvelope_Si2
Docs: fix the bug of OMP_NUM_THREADS in examples/xx/xx/run.sh
…lambda in dft+u (deepmodeling#1335) * docs : add description for a few input variables Co-authored-by: wenfei-li <[email protected]>
test: improve dflow_run.py
…_elec_XX (deepmodeling#1340) * doc : update for VdW correction * doc : fix bug in index.rst * doc : add another layer in example/vdw * doc : add link for vdw example * doc : add part for XC functionals * docs : update deeph and out_mat_XX * docs : update session for converging SCF * docs : update part on structure optimization * docs : update pp_orb * docs : add examples * docs : update typo * docs : update interface list(only 1 layer) * docs : update performance.md * docs : update for outputting of hs matrices * docs : fix two links * docs : fix hsolver.md, rst does not recognize double dollar sign * doc : fix some links * docs : fix some latex expressions in input-main.md * docs : fix latex expression in input-main.md * docs : add page for faq * docs : add description for a few input variables * docs : update some expression in input-main.md; add description for td_val_elec_XX * Apply suggestions from code review Co-authored-by: Chun Cai <[email protected]> Co-authored-by: wenfei-li <[email protected]> Co-authored-by: Chun Cai <[email protected]>
* modified doc advanced.md * added documentation for SCF complex environment part * update the deepks interface documentation * update the documentation Co-authored-by: hongriTianqi <[email protected]> Co-authored-by: Wenfei Li <[email protected]>
dflow: strip possible && at end of env_cmd
…undant input files (deepmodeling#1347) * modified doc advanced.md * added documentation for SCF complex environment part * update the deepks interface documentation * update the documentation * update overview statement and remove INPUTs in examples/deepks/pw_H2O Co-authored-by: hongriTianqi <[email protected]> Co-authored-by: Wenfei Li <[email protected]>
…ME.md (deepmodeling#1345) * docs : remove the old documentation. provide link to new site in README.md * Update README.md Co-authored-by: Chun Cai <[email protected]> * fix : unit test of outp Co-authored-by: wenfei-li <[email protected]> Co-authored-by: Chun Cai <[email protected]>
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