! ch3oh_kind_templates.inp - methanol single point using kind_templates.inc
! Tutorial: CP2K chapter 3, section 10.  Works with CP2K 2023.x - 2026.2.
!
!   cp2k.ssmp -i ch3oh_kind_templates.inp -o ch3oh_dzvp.out
!   cp2k.ssmp -E Q=TZV2P -i ch3oh_kind_templates.inp -o ch3oh_tzv2p.out
!   cp2k.ssmp -e ch3oh_kind_templates.inp | grep -A3 "&KIND"     # see the expanded KINDs
!
! Geometry: approximate (not optimised), Angstrom.

&GLOBAL
  PROJECT ch3oh_${Q-DZVP}
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
    BASIS_SET_FILE_NAME BASIS_ADMM_UZH
    POTENTIAL_FILE_NAME 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-6
      MAX_SCF 30
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF ON
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 12.0 12.0 12.0
      PERIODIC NONE
    &END CELL
    &COORD
      C  -0.046520   0.663084   0.000000
      O  -0.046520  -0.755748   0.000000
      H  -1.086272   0.975538   0.000000
      H   0.437547   1.071054   0.889097
      H   0.437547   1.071054  -0.889097
      H   0.861634  -1.034925   0.000000
    &END COORD
    &TOPOLOGY
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    @INCLUDE 'kind_templates.inc'
  &END SUBSYS
&END FORCE_EVAL