!
! Copyright (C) 2002-2007 Quantum-Espresso group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!

      MODULE pseudo_types

!  this module contains the definitions of several TYPE structures,
!  together with their allocation/deallocation routines

        USE kinds, ONLY: DP
        use radial_grids, ONLY: radial_grid_type

        IMPLICIT NONE
        SAVE
!
TYPE :: paw_t
   !
   ! Type describing a PAW dataset (temporary).
   ! Functions are defined on a logarithmic radial mesh.
   !
   CHARACTER(LEN=2) :: symbol
   REAL (DP)        :: zval
   REAL (DP)        :: z
   CHARACTER(LEN=80):: dft
   TYPE(radial_grid_type) :: grid
   REAL (DP)        :: rmatch_augfun  ! the matching radius for augmentation charges
   LOGICAL          :: nlcc ! nonlinear core correction
   INTEGER          :: nwfc ! number of wavefunctions/projectors
   INTEGER          :: lmax ! maximum angular momentum of projectors
   INTEGER, POINTER :: l(:) !l(nwfsx) ! angular momentum of projectors
   INTEGER, POINTER :: ikk(:) !ikk(nwfsx) ! cutoff radius for the projectors
   INTEGER          :: irc ! r(irc) = radius of the augmentation sphere
   CHARACTER(LEN=2),POINTER ::  els (:) ! the name of the wavefunction
   REAL (DP), POINTER :: &
        oc(:), &          !(nwfsx) the occupations
        enl(:), &         !(nwfsx) the energy of the wavefunctions
        jj (:), &         ! the total angular momentum
        rcutus (:), &     ! the cutoff
        aewfc(:,:), &     !(ndmx,nwfsx) all-electron wavefunctions
        pswfc(:,:), &     !(ndmx,nwfsx) pseudo wavefunctions
        proj(:,:), &      !(ndmx,nwfsx) projectors
        augfun(:,:,:,:), &!(ndmx,nwfsx,nwfsx,0:2*lmaxx+1),
        augmom(:,:,:), &  !(nwfsx,nwfsx,0:2*lmaxx) moments of the augmentation functions
        aeccharge(:), &   !(ndmx) AE core charge * 4PI r^2
        psccharge(:), &   !(ndmx) PS core charge * 4PI r^2
        pscharge(:), &    !(ndmx) PS charge * 4PI r^2
        aeloc(:), &       !(ndmx) descreened AE potential: v_AE-v_H[n1]-v_XC[n1+nc]
        psloc(:), &       !(ndmx) descreened local PS potential: v_PS-v_H[n~+n^]-v_XC[n~+n^+n~c]
        kdiff(:,:), &     !(nwfsx,nwfsx) kinetic energy differences
        dion(:,:)         !(nwfsx,nwfsx) descreened D coeffs
!!!  Notes about screening:
!!!       Without nlcc, the local PSpotential is descreened with n~+n^ only.
!!!       The local AEpotential is descreened ALWAYS with n1+nc. This improves
!!!       the accuracy, and will not cost in the plane wave code (atomic
!!!       contribution only).
END TYPE paw_t

!
        ! Additional data to make a PAW setup out of an US pseudo,
        ! they are all stored on a radial grid:
        TYPE paw_in_upf
            REAL(DP),POINTER :: aug(:,:,:,:)  ! Augmentation charge
            REAL(DP),POINTER :: ae_rho_atc(:) ! AE core charge (pseudo ccharge
                                              ! is already included in upf)
            REAL(DP),POINTER :: pfunc(:,:,:),&! Psi_i(r)*Psi_j(r)
                                ptfunc(:,:,:) ! as above, but for pseudo
            REAL(DP),POINTER :: ae_vloc(:)    ! AE local potential (pseudo vloc
                                              ! is already included in upf)
            REAL(DP),POINTER :: kdiff(:,:)    ! kinetic energy difference AE-pseudo
            REAL(DP),POINTER :: oc(:)         ! starting occupation used to init becsum
                                              ! they differ from US ones because they
                                              ! are indexed on BETA functions, non on WFC
            REAL(DP),POINTER :: augmom(:,:,:) ! multipole AE-pseudo (i,j,l=0:2*lmax)
            REAL(DP)         :: raug          ! augfunction max radius
            INTEGER          :: iraug         ! index on rgrid closer to, and >, raug
            INTEGER          :: irmax         ! max{ iraug , kkbeta } == max radius to integrate
            INTEGER          :: lmax_aug      ! max angmom of augmentation functions, it is ==
                                              ! to 2* max{l of pseudized wavefunctions}
                                              ! note that nqlc of upf also include the angmom of
                                              ! empty virtual channel used to generate local potential
            INTEGER          :: lmax_phi      !
            INTEGER          :: lmax_rho      !
            CHARACTER(len=12):: augshape      ! shape of augmentation charge
        END TYPE paw_in_upf


        TYPE pseudo_upf
          CHARACTER(LEN=80):: generated   !
          CHARACTER(LEN=80):: date_author ! Misc info
          CHARACTER(LEN=80):: comment     !
          CHARACTER(LEN=2) :: psd       ! Element label
          CHARACTER(LEN=20) :: typ      ! Pseudo type ( NC or US )
          LOGICAL :: tvanp              ! .true. if Ultrasoft
          LOGICAL :: nlcc               ! Non linear core corrections
          CHARACTER(LEN=20) :: dft      ! Exch-Corr type
          REAL(DP) :: zp                ! z valence
          REAL(DP) :: etotps            ! total energy
          REAL(DP) :: ecutwfc           ! suggested cut-off for wfc
          REAL(DP) :: ecutrho           ! suggested cut-off for rho

          LOGICAL :: has_so             ! if .true. includes spin-orbit
          REAL(DP) :: xmin              ! the minimum x of the linear mesh
          REAL(DP) :: rmax              ! the maximum radius of the mesh
          REAL(DP) :: zmesh             ! the nuclear charge used for mesh
          REAL(DP) :: dx                ! the deltax of the linear mesh
          INTEGER, POINTER :: nn(:)     ! nn(nwfc) quantum number of wfc
          REAL(DP), POINTER :: rcut(:)  ! cut-off radius(nbeta)
          REAL(DP), POINTER :: rcutus(:)! ultrasoft cut-off radius (nbeta)
          REAL(DP), POINTER :: epseu(:) ! energy (nwfc)
          REAL(DP), POINTER :: jchi(:)  ! jchi(nwfc) j=l+1/2 or l-1/2 of wfc
          REAL(DP), POINTER :: jjj(:)   ! jjj(nbeta) j=l+1/2 or l-1/2 of beta

          INTEGER :: nv                 ! UPF file version number
          INTEGER :: lmax               ! maximum l component in beta
          INTEGER :: mesh               ! number of points in the radial mesh
          INTEGER :: nwfc               ! number of atomic wavefunctions
          INTEGER :: nbeta              ! number of projectors
          INTEGER :: kkbeta             ! kkbeta=max(kbeta(:))
          !  kbeta<=mesh is the number of grid points for each beta function
          !              beta(r,nb) = 0 for r > r(kbeta(nb))
          ! kkbeta<=mesh is the largest of such number so that for all beta
          !              beta(r,nb) = 0 for r > r(kkbeta)
          CHARACTER(LEN=2), POINTER :: els(:)  ! els(nwfc) label of wfc
          CHARACTER(LEN=2), POINTER :: els_beta(:)  ! els(nbeta) label of beta
          INTEGER, POINTER :: lchi(:)     ! lchi(nwfc) value of l for wavefcts
          REAL(DP), POINTER :: oc(:)      ! oc(nwfc) occupancies for wavefcts
          REAL(DP), POINTER :: r(:)       ! r(mesh)  radial grid
          REAL(DP), POINTER :: rab(:)     ! rab(mesh) dr(x)/dx (x=linear grid)
          REAL(DP), POINTER :: rho_atc(:) ! rho_atc(mesh) atomic core charge
          REAL(DP), POINTER :: vloc(:)    ! vloc(mesh) local atomic potential
          INTEGER,  POINTER :: lll(:)     ! lll(nbeta) l of each projector
          INTEGER,  POINTER :: kbeta(:)   ! kbeta(nbeta) see above kkbeta
          REAL(DP), POINTER :: beta(:,:)  ! beta(mesh,nbeta) projectors
          REAL(DP), POINTER :: aewfc(:,:)  ! wfc(mesh,nbeta) all-electron wfc
          REAL(DP), POINTER :: pswfc(:,:)  ! wfc(mesh,nbeta) pseudo wfc
          INTEGER :: nd
          REAL(DP), POINTER :: dion(:,:)  ! dion(nbeta,nbeta) atomic D_{mu,nu}
          INTEGER :: nqf                  ! number of Q coefficients
          INTEGER :: nqlc                 ! number of angular momenta in Q
          REAL(DP), POINTER :: rinner(:)  ! rinner(0:2*lmax) r_L
          REAL(DP), POINTER :: qqq(:,:)   ! qqq(nbeta,nbeta) q_{mu,nu}
          REAL(DP), POINTER :: qfunc(:,:) ! qfunc(mesh,nbeta*(nbeta+1)/2)
                                          ! Q_{mu,nu}(|r|) function for |r|> r_L
          REAL(DP), POINTER :: qfuncl(:,:,:)!  qfuncl(mesh,nbeta*(nbeta+1)/2,l)
                                            ! Q_{mu,nu}(|r|) function for |r|>

          REAL(DP), POINTER :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta)
                                          ! coefficients for Q for |r|<r_L
          REAL(DP), POINTER :: chi(:,:)   ! chi(mesh,nwfc) atomic wavefcts
          REAL(DP), POINTER :: rho_at(:)  ! rho_at(mesh) atomic charge 

          LOGICAL :: q_with_l              ! if .true. qfunc is pseudized in
                                           ! different ways for different l

          ! PAW:
          LOGICAL  :: has_paw             ! Whether PAW data is included
          REAL(DP) :: paw_data_format     ! The version of the format
          LOGICAL  :: tpawp               ! true if atom is PAW
          TYPE(paw_in_upf) :: paw         ! additional data for PAW (see above)
          TYPE(radial_grid_type),POINTER :: &
                             grid         ! pointer to the corresponding grid
                                          ! in radial_grids module

          ! GIPAW:
          LOGICAL  :: has_gipaw           ! Whether GIPAW data is included
          REAL(DP) :: gipaw_data_format   ! The version of the format
          INTEGER  :: gipaw_ncore_orbitals
          REAL(DP), POINTER :: gipaw_core_orbital_n(:)
          REAL(DP), POINTER :: gipaw_core_orbital_l(:)
          CHARACTER(LEN=2), POINTER :: gipaw_core_orbital_el(:)
          REAL(DP), POINTER :: gipaw_core_orbital(:,:)
          REAL(DP), POINTER :: gipaw_vlocal_ae(:)
          REAL(DP), POINTER :: gipaw_vlocal_ps(:)
          INTEGER :: gipaw_wfs_nchannels
          CHARACTER(LEN=2), POINTER :: gipaw_wfs_el(:)
          INTEGER, POINTER :: gipaw_wfs_ll(:)
          REAL(DP), POINTER :: gipaw_wfs_ae(:,:)
          REAL(DP), POINTER :: gipaw_wfs_rcut(:)
          REAL(DP), POINTER :: gipaw_wfs_rcutus(:)
          REAL(DP), POINTER :: gipaw_wfs_ps(:,:)
        END TYPE

      CONTAINS

        SUBROUTINE nullify_paw_in_upf( paw )
           TYPE( paw_in_upf ), INTENT(INOUT) :: paw
            NULLIFY( paw%aug )
            NULLIFY( paw%ae_rho_atc )
            NULLIFY( paw%pfunc )
            NULLIFY( paw%ptfunc )
            NULLIFY( paw%ae_vloc ) 
            NULLIFY( paw%kdiff )
            NULLIFY( paw%augmom )
            NULLIFY( paw%oc )
        END SUBROUTINE

        SUBROUTINE deallocate_paw_in_upf( paw )
           TYPE( paw_in_upf ), INTENT(INOUT) :: paw
           IF( ASSOCIATED( paw%aug ) ) DEALLOCATE ( paw%aug )
           IF( ASSOCIATED( paw%ae_rho_atc ) ) DEALLOCATE ( paw%ae_rho_atc )
           IF( ASSOCIATED( paw%pfunc ) ) DEALLOCATE ( paw%pfunc )
           IF( ASSOCIATED( paw%ptfunc ) ) DEALLOCATE ( paw%ptfunc )
           IF( ASSOCIATED( paw%ae_vloc )  ) DEALLOCATE ( paw%ae_vloc )
           IF( ASSOCIATED( paw%kdiff ) ) DEALLOCATE ( paw%kdiff )
           IF( ASSOCIATED( paw%augmom ) ) DEALLOCATE ( paw%augmom )
           IF( ASSOCIATED( paw%oc ) ) DEALLOCATE ( paw%oc )
           CALL nullify_paw_in_upf( paw )
        END SUBROUTINE

        SUBROUTINE nullify_pseudo_upf( upf )
          TYPE( pseudo_upf ), INTENT(INOUT) :: upf
          CALL nullify_paw_in_upf( upf%paw )
          NULLIFY( upf%els, upf%lchi, upf%jchi, upf%oc )
          NULLIFY( upf%r, upf%rab )  
          NULLIFY( upf%rho_atc, upf%vloc )  
          NULLIFY( upf%nn, upf%rcut)
          NULLIFY( upf%els_beta)
          NULLIFY( upf%rcutus, upf%epseu)
          NULLIFY( upf%lll, upf%jjj, upf%kbeta, upf%beta, upf%dion )  
          NULLIFY( upf%aewfc, upf%pswfc )  
          NULLIFY( upf%rinner, upf%qqq, upf%qfunc, upf%qfcoef )  
          NULLIFY( upf%chi )  
          NULLIFY( upf%rho_at )  
          !NULLIFY( upf%grid ) ! Note: this must NOT be nullified or read_upf will fail!
          NULLIFY ( upf%gipaw_core_orbital_n )
          NULLIFY ( upf%gipaw_core_orbital_l )
          NULLIFY ( upf%gipaw_core_orbital_el )
          NULLIFY ( upf%gipaw_core_orbital )
          NULLIFY ( upf%gipaw_vlocal_ae )
          NULLIFY ( upf%gipaw_vlocal_ps )
          NULLIFY ( upf%gipaw_wfs_el )
          NULLIFY ( upf%gipaw_wfs_ll )
          NULLIFY ( upf%gipaw_wfs_ae )
          NULLIFY ( upf%gipaw_wfs_rcut )
          NULLIFY ( upf%gipaw_wfs_rcutus )
          NULLIFY ( upf%gipaw_wfs_ps )
          RETURN
        END SUBROUTINE nullify_pseudo_upf

        SUBROUTINE deallocate_pseudo_upf( upf )
          TYPE( pseudo_upf ), INTENT(INOUT) :: upf
          CALL deallocate_paw_in_upf( upf%paw )
          IF( ASSOCIATED( upf%els ) ) DEALLOCATE( upf%els )
          IF( ASSOCIATED( upf%lchi ) ) DEALLOCATE( upf%lchi )
          IF( ASSOCIATED( upf%jchi ) ) DEALLOCATE( upf%jchi )
          IF( ASSOCIATED( upf%oc ) ) DEALLOCATE( upf%oc )
          IF( ASSOCIATED( upf%r ) ) DEALLOCATE( upf%r )
          IF( ASSOCIATED( upf%rab ) ) DEALLOCATE( upf%rab )
          IF( ASSOCIATED( upf%nn ) ) DEALLOCATE( upf%nn )
          IF( ASSOCIATED( upf%els_beta ) ) DEALLOCATE( upf%els_beta )
          IF( ASSOCIATED( upf%rcut ) ) DEALLOCATE( upf%rcut )
          IF( ASSOCIATED( upf%rcutus ) ) DEALLOCATE( upf%rcutus )
          IF( ASSOCIATED( upf%epseu ) ) DEALLOCATE( upf%epseu )
          IF( ASSOCIATED( upf%rho_atc ) ) DEALLOCATE( upf%rho_atc )
          IF( ASSOCIATED( upf%vloc ) ) DEALLOCATE( upf%vloc )
          IF( ASSOCIATED( upf%lll ) ) DEALLOCATE( upf%lll )
          IF( ASSOCIATED( upf%jjj ) ) DEALLOCATE( upf%jjj )
          IF( ASSOCIATED( upf%kbeta ) ) DEALLOCATE( upf%kbeta )
          IF( ASSOCIATED( upf%beta ) ) DEALLOCATE( upf%beta )
          IF( ASSOCIATED( upf%aewfc ) ) DEALLOCATE( upf%aewfc )
          IF( ASSOCIATED( upf%pswfc ) ) DEALLOCATE( upf%pswfc )
          IF( ASSOCIATED( upf%dion ) ) DEALLOCATE( upf%dion )
          IF( ASSOCIATED( upf%rinner ) ) DEALLOCATE( upf%rinner )
          IF( ASSOCIATED( upf%qqq ) ) DEALLOCATE( upf%qqq )
          IF( ASSOCIATED( upf%qfunc ) ) DEALLOCATE( upf%qfunc )
          IF( ASSOCIATED( upf%qfcoef ) ) DEALLOCATE( upf%qfcoef )
          IF( ASSOCIATED( upf%chi ) ) DEALLOCATE( upf%chi )
          IF( ASSOCIATED( upf%rho_at ) ) DEALLOCATE( upf%rho_at )
          IF ( ASSOCIATED ( upf%gipaw_core_orbital_n ) ) &
               DEALLOCATE ( upf%gipaw_core_orbital_n )
          IF ( ASSOCIATED ( upf%gipaw_core_orbital_l ) ) &
               DEALLOCATE ( upf%gipaw_core_orbital_l )
          IF ( ASSOCIATED ( upf%gipaw_core_orbital_el ) ) &
               DEALLOCATE ( upf%gipaw_core_orbital_el )
          IF ( ASSOCIATED ( upf%gipaw_core_orbital ) ) &
               DEALLOCATE ( upf%gipaw_core_orbital )
          IF ( ASSOCIATED ( upf%gipaw_vlocal_ae ) ) &
               DEALLOCATE ( upf%gipaw_vlocal_ae )
          IF ( ASSOCIATED ( upf%gipaw_vlocal_ps ) ) &
               DEALLOCATE ( upf%gipaw_vlocal_ps )
          IF ( ASSOCIATED ( upf%gipaw_wfs_el ) ) &
               DEALLOCATE ( upf%gipaw_wfs_el )
          IF ( ASSOCIATED ( upf%gipaw_wfs_ll ) ) &
               DEALLOCATE ( upf%gipaw_wfs_ll )
          IF ( ASSOCIATED ( upf%gipaw_wfs_ae ) ) &
               DEALLOCATE ( upf%gipaw_wfs_ae )
          IF ( ASSOCIATED ( upf%gipaw_wfs_rcut ) ) &
               DEALLOCATE ( upf%gipaw_wfs_rcut )
          IF ( ASSOCIATED ( upf%gipaw_wfs_rcutus ) ) &
               DEALLOCATE ( upf%gipaw_wfs_rcutus )
          IF ( ASSOCIATED ( upf%gipaw_wfs_ps ) ) &
               DEALLOCATE ( upf%gipaw_wfs_ps )
          RETURN
        END SUBROUTINE deallocate_pseudo_upf

!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
! Nullify, allocate and deallocate for paw_t type. Used only
! in atomic code.
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

        SUBROUTINE nullify_pseudo_paw( paw )
        TYPE( paw_t ), INTENT(INOUT) :: paw
        NULLIFY( paw%l, paw%ikk )
        NULLIFY( paw%oc, paw%enl, paw%aewfc, paw%pswfc, paw%proj )
        NULLIFY( paw%augfun, paw%augmom, paw%aeccharge, paw%psccharge, paw%pscharge )
        NULLIFY( paw%aeloc, paw%psloc, paw%kdiff, paw%dion )
        RETURN
        END SUBROUTINE nullify_pseudo_paw
        
        SUBROUTINE allocate_pseudo_paw( paw, size_mesh, size_nwfc, size_lmax )
        TYPE( paw_t ), INTENT(INOUT) :: paw
        INTEGER, INTENT(IN) :: size_mesh, size_nwfc, size_lmax
        !WRITE(0,"(a,3i5)") "Allocating PAW setup: ",size_mesh, size_nwfc, size_lmax
        ALLOCATE ( paw%l(size_nwfc) )
        ALLOCATE ( paw%jj(size_nwfc) )
        ALLOCATE ( paw%ikk(size_nwfc) )
        ALLOCATE ( paw%oc(size_nwfc) )
        ALLOCATE ( paw%rcutus(size_nwfc) )
        ALLOCATE ( paw%els(size_nwfc) )
        ALLOCATE ( paw%enl(size_nwfc) )
        ALLOCATE ( paw%aewfc(size_mesh,size_nwfc) )
        ALLOCATE ( paw%pswfc(size_mesh,size_nwfc) )
        ALLOCATE ( paw%proj (size_mesh,size_nwfc) )
        ALLOCATE ( paw%augfun(size_mesh,size_nwfc,size_nwfc,0:2*size_lmax) )
        ALLOCATE ( paw%augmom(size_nwfc,size_nwfc,0:2*size_lmax) )
        ALLOCATE ( paw%aeccharge(size_mesh) )
        ALLOCATE ( paw%psccharge(size_mesh) )
        ALLOCATE ( paw%pscharge(size_mesh) )
        ALLOCATE ( paw%aeloc(size_mesh) )
        ALLOCATE ( paw%psloc(size_mesh) )
        ALLOCATE ( paw%kdiff(size_nwfc,size_nwfc) )
        ALLOCATE ( paw%dion (size_nwfc,size_nwfc) )
        END SUBROUTINE allocate_pseudo_paw
        
        SUBROUTINE deallocate_pseudo_paw( paw )
        TYPE( paw_t ), INTENT(INOUT) :: paw
        IF( ASSOCIATED( paw%l ) ) DEALLOCATE( paw%l )
        IF( ASSOCIATED( paw%jj ) ) DEALLOCATE( paw%jj )
        IF( ASSOCIATED( paw%ikk ) ) DEALLOCATE( paw%ikk )
        IF( ASSOCIATED( paw%oc ) ) DEALLOCATE( paw%oc )
        IF( ASSOCIATED( paw%els ) ) DEALLOCATE( paw%els )
        IF( ASSOCIATED( paw%rcutus ) ) DEALLOCATE( paw%rcutus )
        IF( ASSOCIATED( paw%enl ) ) DEALLOCATE( paw%enl )
        IF( ASSOCIATED( paw%aewfc ) ) DEALLOCATE( paw%aewfc )
        IF( ASSOCIATED( paw%pswfc ) ) DEALLOCATE( paw%pswfc )
        IF( ASSOCIATED( paw%proj ) ) DEALLOCATE( paw%proj )
        IF( ASSOCIATED( paw%augfun ) ) DEALLOCATE( paw%augfun )
        IF( ASSOCIATED( paw%augmom ) ) DEALLOCATE( paw%augmom )
        IF( ASSOCIATED( paw%aeccharge ) ) DEALLOCATE( paw%aeccharge )
        IF( ASSOCIATED( paw%psccharge ) ) DEALLOCATE( paw%psccharge )
        IF( ASSOCIATED( paw%pscharge ) ) DEALLOCATE( paw%pscharge )
        IF( ASSOCIATED( paw%aeloc ) ) DEALLOCATE( paw%aeloc )
        IF( ASSOCIATED( paw%psloc ) ) DEALLOCATE( paw%psloc )
        IF( ASSOCIATED( paw%kdiff ) ) DEALLOCATE( paw%kdiff )
        IF( ASSOCIATED( paw%dion ) ) DEALLOCATE( paw%dion )
        RETURN
        END SUBROUTINE deallocate_pseudo_paw


      END MODULE pseudo_types