# Chapter 9, example 2 (step 2 of 2): PBE0-TC-LRC + ADMM for 32 H2O (periodic box)
# Target versions: CP2K 2023.1 ... 2026.2
# Requires water32_pbe-RESTART.wfn from water32_pbe_step1.inp (same basis + potentials).
# Truncated Coulomb operator: CUTOFF_RADIUS must be <= half the smallest cell width
#   L = 9.8528 A  ->  L/2 = 4.93 A  ->  R_c = 4.5 A
# Run:  mpirun -np 16 -x OMP_NUM_THREADS=2 cp2k.psmp -i water32_pbe0_admm_truncated.inp \
#           -o water32_pbe0.out
@SET RC 4.5

&GLOBAL
  PROJECT water32_pbe0
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
    BASIS_SET_FILE_NAME BASIS_ADMM_UZH
    POTENTIAL_FILE_NAME POTENTIAL_UZH
    WFN_RESTART_FILE_NAME water32_pbe-RESTART.wfn
    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD BASIS_PROJECTION
      ADMM_PURIFICATION_METHOD MO_DIAG
      ! DEFAULT = PBE-based correction consistent with the TRUNCATED operator
      EXCH_CORRECTION_FUNC DEFAULT
    &END AUXILIARY_DENSITY_MATRIX_METHOD
    &MGRID
      CUTOFF 400
      REL_CUTOFF 60
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      MAX_SCF 20
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END OUTER_SCF
    &END SCF
    &XC
      ! PBE0-TC-LRC: truncated HF exchange (r < R_c) + long-range PBE exchange-hole correction
      &XC_FUNCTIONAL
        &PBE
          SCALE_X 0.75
          SCALE_C 1.0
        &END PBE
        &PBE_HOLE_T_C_LR
          CUTOFF_RADIUS ${RC}
          SCALE_X 0.25
        &END PBE_HOLE_T_C_LR
      &END XC_FUNCTIONAL
      &HF
        FRACTION 0.25
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS ${RC}
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &SCREENING
          EPS_SCHWARZ 1.0E-6
          ! needs a density matrix from a restart file (here: the PBE wfn)
          SCREEN_ON_INITIAL_P T
        &END SCREENING
        &MEMORY
          ! MiB per MPI process; with 16 ranks this is ~40 GB in total
          MAX_MEMORY 2500
        &END MEMORY
      &END HF
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.8528 9.8528 9.8528
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME water32.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
    &KIND O
      BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6
      BASIS_SET AUX_FIT admm-dzp-q6
      POTENTIAL GTH-PBE0-q6
    &END KIND
    &KIND H
      BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1
      BASIS_SET AUX_FIT admm-dzp-q1
      POTENTIAL GTH-PBE0-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL