&GLOBAL
   PROJECT  sodal
   RUN_TYPE ENERGY
   PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
   METHOD QS
   &DFT
      BASIS_SET_FILE_NAME  BASIS_ADMM
      ! the pcseg-n and admm-n basis set families can be downloaded at https://www.basissetexchange.org
      BASIS_SET_FILE_NAME  BASIS_PCSEG 
      BASIS_SET_FILE_NAME  BASIS_MOLOPT
      POTENTIAL_FILE_NAME  POTENTIAL
      AUTO_BASIS RI_XAS MEDIUM

      &QS
         METHOD GAPW                         ! GAPW is necessary for core states
      &END QS

      &AUXILIARY_DENSITY_MATRIX_METHOD       ! The ADMM methog greatly accelerated the ground state calculation
         ADMM_PURIFICATION_METHOD NONE       ! This is the simplest ADMM scheme and has proven to work well 
      &END AUXILIARY_DENSITY_MATRIX_METHOD

      &SCF
         MAX_SCF    30
         EPS_SCF    1.0E-06

         &OT
           MINIMIZER DIIS
           PRECONDITIONER FULL_ALL
         &END OT
         &OUTER_SCF
            MAX_SCF    6
            EPS_SCF    1.0E-06
         &END
      &END SCF

      &MGRID
         CUTOFF 400
         REL_CUTOFF 40
         NGRIDS 5
      &END 

      &XC
         &XC_FUNCTIONAL PBE               ! This is the PBEh functional with 45% HFX
            &PBE                          ! Large fraction of HFX are ususally needed for XAS LR-TDDFT
               SCALE_X 0.55
            &END
         &END XC_FUNCTIONAL

         &HF
            FRACTION 0.45
            &INTERACTION_POTENTIAL
               POTENTIAL_TYPE TRUNCATED   ! The tuncated Coulomb potential has to be used in PBCs
               CUTOFF_RADIUS 5.0          ! with a cutoff radius lower than half the cell size
            &END INTERACTION_POTENTIAL
            &SCREENING
               EPS_SCHWARZ 1.0E-6         ! Screening HFX integrals boosts performance
            &END SCREENING
         &END HF
      &END XC
      
      &XAS_TDP
         &DONOR_STATES
            DEFINE_EXCITED BY_KIND        ! We define the excited atoms by kind, which is named Alx here
            KIND_LIST Alx                 ! There is only one Alx atom in the coordinates since all Al
            STATE_TYPES 1s                ! atoms are equivalent under symmetry. The Alx atom is the only
            N_SEARCH 1                    ! one decribed at all-electron level, which is why we use 
         &END DONOR_STATES                ! N_SEARCH = 1. There is also no need to LOCALIZE

         TAMM_DANCOFF                     ! TDA is turned on by default, but we make it explicit here
         GRID Alx 150 300
         ENERGY_RANGE 20.0                ! This means that we onluy solve for excitation energies that are
                                          ! up to 20.0 eV above the first energy
         &OT_SOLVER
            MINIMIZER DIIS                ! The iterative OT solver is typically more efficient than
            EPS_ITER 1.0E-4               ! full diagonalization for large systems
         &END OT_SOLVER

         &KERNEL
            &XC_FUNCTIONAL PBE
               &PBE
                  SCALE_X 0.55
               &END
            &END XC_FUNCTIONAL

            &EXACT_EXCHANGE
               OPERATOR TRUNCATED
               RANGE  5.0
               SCALE 0.45
            &END EXACT_EXCHANGE
         &END KERNEL
      &END XAS_TDP
   &END DFT

   &SUBSYS
      &CELL
         ABC 10.467947   10.651128   14.393541
      &END CELL
      &TOPOLOGY
         COORD_FILE_NAME sodal.xyz
         COORD_FILE_FORMAT xyz
      &END TOPOLOGY
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE
    &END KIND
    &KIND Na
      ELEMENT Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE
    &END
    &KIND Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      BASIS_SET AUX_FIT FIT3
      POTENTIAL GTH-PBE
    &END
    &KIND Alx                          ! All atoms but the single Alx are described using pseudopotentials
      ELEMENT Al                       ! This greatly reduces the number of basis function and the cost of
      BASIS_SET pcseg-2                ! the calculation in general. AUX_FIT basis sets are for ADMM
      BASIS_SET AUX_FIT admm-2
      POTENTIAL ALL
    &END
   &END SUBSYS
&END FORCE_EVAL