! h2o_uzh_pair.inp - H2O with a matched UZH basis/pseudopotential pair (PBE)
! Tutorial: CP2K chapter 3, section 8.
!
! BASIS_MOLOPT_UZH and POTENTIAL_UZH are used TOGETHER:
!   O: DZVP-MOLOPT-PBE-GTH-q6  (alias DZVP-MOLOPT-GGA-GTH-q6)  +  GTH-PBE-q6 (alias GTH-GGA-q6)
!   H: DZVP-MOLOPT-PBE-GTH-q1  (alias DZVP-MOLOPT-GGA-GTH-q1)  +  GTH-PBE-q1 (alias GTH-GGA-q1)
!
! Variables (change with -E NAME=value):
!   Q      DZVP | TZVP | TZV2P                             (default DZVP)
!   BFILE  basis file      (default BASIS_MOLOPT_UZH)
!   PFILE  potential file  (default POTENTIAL_UZH)
!
! Default files (CP2K 2023.x - 2026.2):
!   cp2k.ssmp -i h2o_uzh_pair.inp -o h2o_uzh.out
! Frozen snapshot of the 2026.2 data (files exist only in CP2K >= 2026.2):
!   cp2k.ssmp -E BFILE=BASIS_MOLOPT_UZH_2026.2 -E PFILE=POTENTIAL_UZH_2026.2 \
!             -i h2o_uzh_pair.inp -o h2o_uzh_2026.2.out

&GLOBAL
  PROJECT h2o_uzh_${Q-DZVP}
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
  &DFT
    BASIS_SET_FILE_NAME ${BFILE-BASIS_MOLOPT_UZH}
    POTENTIAL_FILE_NAME ${PFILE-POTENTIAL_UZH}
    &MGRID
      CUTOFF 500
      REL_CUTOFF 60
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON
    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 30
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF ON
        EPS_SCF 1.0E-7
        MAX_SCF 10
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &MOMENTS ON
        PERIODIC .FALSE.
        REFERENCE COM
      &END MOMENTS
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 12.0 12.0 12.0
      PERIODIC NONE
    &END CELL
    &COORD
      O   0.000000   0.000000   0.117300
      H   0.000000   0.756990  -0.468540
      H   0.000000  -0.756990  -0.468540
    &END COORD
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &KIND O
      BASIS_SET ${Q-DZVP}-MOLOPT-PBE-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET ${Q-DZVP}-MOLOPT-PBE-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL