! h2o_smoke_test.inp - minimal CP2K smoke test (isolated H2O, PBE single point)
! Works with CP2K 2023.x - 2026.2. Runs in a few seconds on one core.
! Run:  cp2k.ssmp -i h2o_smoke_test.inp -o h2o_smoke_test.out
! Check: grep "SCF run converged" h2o_smoke_test.out
!        grep "ENERGY| Total FORCE_EVAL" h2o_smoke_test.out

&GLOBAL
  PROJECT h2o_smoke
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    ! Two basis files are listed on purpose: this also checks that the data
    ! directory contains both the classic and the UZH basis libraries.
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 300          ! Ry, finest grid (enough for a smoke test)
      REL_CUTOFF 40       ! Ry
    &END MGRID
    &POISSON
      PERIODIC NONE       ! must match &CELL PERIODIC
      POISSON_SOLVER MT   ! Martyna-Tuckerman solver for isolated systems
    &END POISSON
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 50
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 8.0 8.0 8.0
      PERIODIC NONE
    &END CELL
    &COORD
      ! experimental equilibrium geometry: r(OH)=0.9572 A, HOH=104.52 deg
      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  ! put the molecule in the middle of the box
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL