"# Set CORE_CORRECTION ",ionic_charge WRITE (UNIT=unit_cp2k_soc,FMT="(A,SP,F0.6)")& "# Set CORE_CORRECTION ",ionic_charge END IF ! Check for energy_correction file and retrieve energy correction if it exists ec_file_exists = .FALSE. INQUIRE (FILE="energy_correction", EXIST=ec_fil...
21 还可以看看CORE_CORRECTION这个参数，结合CHARGE参数可以帮助电荷局域 好的 下次我再研究研究这个参数 ...
既然你用了二维周期性，就没必要再用SURFACE_DIPOLE_CORRECTION T 当前问题大抵是运行环境的原因，512GB...
potentials Consider optional energy correction for core-hole potentials May 13, 2024 LICENSE Add a GPL-2.0 license file Nov 10, 2023 README.md Create README.md Nov 10, 2023 Repository files navigation README GPL-2.0 license CP2K data
! In MB per MPI rank.. use as much as need to get in-core operation MAX_MEMORY 4000 EPS_STORAGE_SCALING 0.1 &END &END ! adding Grimme's D3 correction (by default without C9 terms) &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL
# choose dispersion correction echo -en "3\n2\n" >> MULTIWFN_INPUT # chooe SCF strategy if [[ -n "$SCF" ]];then echo -en "$SCF\n" >> MULTIWFN_INPUT fi # SCCS if [[ -n "$SCCS" ]];then echo "7" >> MULTIWFN_INPUT ...
-D__NO_ABORTto avoid calling abort, but STOP instead (useful for coverage testing, and to avoid core dumps on some systems) -D__HDF5enables hdf5 support. This is a hard dependency for SIRIUS and TREXIO, but can also be used by itself to allow read/write functionalities of QCSchema fil...
--math-mode Selects which core math library to use. Available options are: acml, cray, mkl...
"to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// & "storage of RI-G0W0 increase linearly with this number. In case you "// & "want to correct all virt. MOs, insert a number larger than the number "// & ...
core_ppl.F Initial commit for publication Sep 2, 2024 core_ppnl.F Initial commit for publication Sep 2, 2024 cp2k_debug.F Initial commit for publication Sep 2, 2024 cp2k_info.F Initial commit for publication Sep 2, 2024 cp_control_types.F Initial commit for publication Sep 2, 2024 ...