Fix: minor bug in SCAN0 functional#189
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…erical_basis.cpp (deepmodeling#1224) * 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
for finite T functionals
Co-authored-by: Chun Cai <amoycaic@gmail.com>
Co-authored-by: Chun Cai <amoycaic@gmail.com>
projectors (bessel functions) for DeePKS
Feature: add xc_temperature input keyword for finite T functionals
test: move PP_ORB under tests directory
…ng#1241) * test: arrange examples/ and move performance under tests/ * move psedopopential and orbital files to tests/PP_ORB * fix bug * add the example of electrostatic_potential * add the example of VDW * fix bug * fix typo * fix the path in performance test * fix * rename abacus_XXX to XXX * fix
…ing#1247) * refactor: Remove the global variable 'global_pseudo_type' and the input variable 'pseudo_type'. Now the type of pseudopotential is assigned in STRU, not INPUT, and different type of pseudopotentials can be assigned for different elements in one calculation. Following are the supported format of STRU: Al 26.98 Al_ONCV_PBE-1.2.upf Al 26.98 Al_ONCV_PBE-1.2.upf auto Al 26.98 Al_ONCV_PBE-1.2.upf upf201 Al 26.98 Al_ONCV_PBE-1.2.upf upf201 # annotations... If no pseudo_type is assigned in STRU, the default value is 'auto', and ABACUS will recongnize the pp by itself. * test: Remove `pseudo_type` from INPUT of all integrate tests, and add them into STRU. Add two integrate tests, `101_PW_upf201_blps_pseudopots` and `101_PW_upf201_upf100_pseudopots`, which contain two elements (Mg3Al), and different types of pseudopotentials are specified for different elements.
…dial cutoff (deepmodeling#1246) Co-authored-by: wenfei-li <liwenfei@gmail.com>
…ted in coordinate block (deepmodeling#1236) * fixes the stuck problem when the specified number of atoms is larger than that listed in coordinates * Update source/module_cell/read_atoms.cpp Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Chun Cai <amoycaic@gmail.com>
Combination of dipole correction and compensating charge -- fixes previous problem associated with compensating charge.
Build: add back elpa version check
Build: add gcc version check
Build: add Libxc version check and docs
Fix: modified some timer ticks
* Fix: `std::tuple` used but not included * Downgrade gcc4 warning level
Fix: Remove redundant code for compensation charge module.
…y/bz, force_thr_ev2 in input-main.md (deepmodeling#1256) * doc: add the description of symmetry_prec, smearing_sigma_temp, bx/by/bz, force_thr_ev2 in input-main.md * fix typo * Update docs/input-main.md Co-authored-by: Chun Cai <amoycaic@gmail.com>
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Fixed a minor bug for SCAN0 functional to make it more stable.