! h2o_szv_dzvp_tzv2p.inp - basis-set ladder for H2O with the classic MOLOPT family
! Tutorial: CP2K chapter 3, section 7.  Works with CP2K 2023.x - 2026.2.
!
! Variables (change them with -E NAME=value):
!   BASIS   SZV | DZVP | TZVP | TZV2P | TZV2PX      (default DZVP)
!   FAMILY  MOLOPT | MOLOPT-SR                       (default MOLOPT)
!           (MOLOPT-SR exists only as SZV and DZVP)
!   NGRIDS  number of multigrid levels               (default 4)
!
!   cp2k.ssmp -E BASIS=TZV2P -i h2o_szv_dzvp_tzv2p.inp -o h2o_TZV2P.out
!   bash run_basis_scan.sh      # runs the whole ladder and prints a table
!
! The basis name is built as  BASIS-FAMILY-GTH, e.g. DZVP-MOLOPT-GTH or
! DZVP-MOLOPT-SR-GTH. All of them match the q6 (O) / q1 (H) GTH potentials.

&GLOBAL
  PROJECT h2o_${BASIS-DZVP}-${FAMILY-MOLOPT}
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 500
      REL_CUTOFF 60
      NGRIDS ${NGRIDS-4}
    &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             ! dipole moment, printed in Debye
        PERIODIC .FALSE.      ! simple position operator; requires a non-periodic cell
        REFERENCE COM         ! centre of mass as origin
      &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 ${BASIS-DZVP}-${FAMILY-MOLOPT}-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
      BASIS_SET ${BASIS-DZVP}-${FAMILY-MOLOPT}-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL