search

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
157 stars 165 forks source link

add nspin==4 in XC_Functional::v_xc_libxc() #251

Closed PeizeLin closed 1 year ago

PeizeLin commented 1 year ago
  1. fix bug in Conv_Coulomb_Pot_K::cal_psi_hf()
  2. update exx parameters in Input::Default() and Input::Print()
  3. add nspin==4 in XC_Functional::v_xc_libxc()