#CPQA DEPENDS H2O-ref.inp
#CPQA DEPENDS H2-ref.inp

&GLOBAL
  PROJECT optbas-2
  PROGRAM_NAME OPTIMIZE_BASIS
&END GLOBAL
&OPTIMIZE_BASIS
! BASIS_TEMPLATE_FILE contains a basis set which is used as a starting point for optimization
   BASIS_TEMPLATE_FILE BASIS_MOLOPT
! BASIS_WORK_FILE contains the basis set generated with the information below
   BASIS_WORK_FILE WORK_BASIS_STRUCTURE
! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K
   BASIS_OUTPUT_FILE myout
! specify basis set combinations for H and O being fitted together
   BASIS_COMBINATIONS 0 0
   BASIS_COMBINATIONS 1 1
   BASIS_COMBINATIONS 2 2
! include LOG(condition_number) in the fit
   USE_CONDITION_NUMBER
! specify the weights on the CN for all combinations
   CONDITION_WEIGHT 0.001 ! 0 0
   CONDITION_WEIGHT 0.001 ! 1 1
   CONDITION_WEIGHT 0.01  ! 2 2
! specify the weights on the residuums for all combinations
   RESIDUUM_WEIGHT 100 ! 0 0
   RESIDUUM_WEIGHT 10  ! 1 1
   RESIDUUM_WEIGHT 1.0 ! 2 2
! output frquency for new basis file anjd opt info
   WRITE_FREQUENCY 20
! number of procs can be assigned for every calcualtion
!   GROUP_PARTITION 4 4 2
! information for optimization
   &OPTIMIZATION
      MAX_FUN 20
   &END
! path to input files and directory for the QS calculations and the restart files
   &TRAINING_FILES
      INPUT_FILE_NAME H2O-ref.inp
   &END
   &TRAINING_FILES
      INPUT_FILE_NAME H2-ref.inp
   &END
! informations for the basis sets to be fitted. If nothing is specified basis from
! training input will be used
   &FIT_KIND H
      BASIS_SET TZVP-MOLOPT-GTH   ! will be reference set 0
      INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS
! Generate additional basis sets
!   DZVP basis
     &DERIVED_BASIS_SETS    ! reference set 1
        REMOVE_CONTRACTION 1 0 3
     &END
!   SZV basis
     &DERIVED_BASIS_SETS  ! reference set 2
        REFERENCE_SET 1
        REMOVE_CONTRACTION 1 0 2
        REMOVE_CONTRACTION 1 1 1
     &END
  &END
  &FIT_KIND O
     BASIS_SET TZVP-MOLOPT-GTH   ! reference set 0
     INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS
     &DERIVED_BASIS_SETS  ! reference set 1
        BASIS_SET_NAME DZVP-MOLOPT-GTH
        REMOVE_CONTRACTION 1 0 3
  REMOVE_CONTRACTION 1 1 3
     &END
     &DERIVED_BASIS_SETS ! reference set 2
        BASIS_SET_NAME SZV-MOLOPT-GTH
        REFERENCE_SET 1
        REMOVE_CONTRACTION 1 0 2
  REMOVE_CONTRACTION 1 1 2
  REMOVE_CONTRACTION 1 2 1
     &END
   &END
&END
