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quantum-espresso/Modules/pseudo_types.f90

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!
! Copyright (C) 2002-2008 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
!
! 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 :: 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 :: 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 :: lmax_aug ! max angmom of augmentation functions, it is ==
! to 2* max{l of pseudized wavefunctions}
! note that nqlc of upf also includes the angmom of
! empty virtual channel used to generate local potential
REAL(DP) :: core_energy ! constant to add in order to get all-electron energy
CHARACTER(len=12):: augshape ! shape of augmentation charge
END TYPE paw_in_upf
TYPE pseudo_upf
CHARACTER(LEN=80):: generated='' ! generator software
CHARACTER(LEN=80):: author='' ! pseudopotential's author
CHARACTER(LEN=80):: date='' ! generation date
CHARACTER(LEN=80):: comment='' ! author's comment
CHARACTER(LEN=2) :: psd='' ! Element label
CHARACTER(LEN=20) :: typ='' ! Pseudo type ( NC or US or PAW)
CHARACTER(len=6) :: rel='' ! relativistic: {no|scalar|full}
LOGICAL :: tvanp ! .true. if Ultrasoft
LOGICAL :: tcoulombp ! .true. if Coulomb 1/r potential
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
!
CHARACTER(len=11) :: nv ! UPF file three-digit version i.e. 2.0.0
INTEGER :: lmax ! maximum l component in beta
INTEGER :: lmax_rho ! max l componet in charge (should be 2*lmax)
! Wavefunctions and projectors
INTEGER :: nwfc ! number of atomic wavefunctions
INTEGER :: nbeta ! number of projectors
INTEGER, POINTER :: kbeta(:) ! kbeta(nbeta) see below
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)
!
INTEGER, POINTER :: lll(:) ! lll(nbeta) l of each projector
REAL(DP), POINTER :: beta(:,:) ! beta(mesh,nbeta) projectors
!
CHARACTER(LEN=2), POINTER :: els(:) ! els(nwfc) label of wfc
CHARACTER(LEN=2), POINTER :: els_beta(:) ! els(nbeta) label of beta
INTEGER, POINTER :: nchi(:) ! lchi(nwfc) value of pseudo-n for wavefcts
INTEGER, POINTER :: lchi(:) ! lchi(nwfc) value of l for wavefcts
REAL(DP), POINTER :: oc(:) ! oc(nwfc) occupancies for wavefcts
REAL(DP), POINTER :: epseu(:) ! pseudo one-particle energy (nwfc)
REAL(DP), POINTER :: rcut_chi(:)! rcut_chi(nwfc) cutoff innner radius
REAL(DP), POINTER :: rcutus_chi(:)! rcutus_chi(nwfc) ultrasoft outer radius
! Chi and rho_at are only used for initial density and initial wfcs:
REAL(DP), POINTER :: chi(:,:) ! chi(mesh,nwfc) atomic wavefcts
REAL(DP), POINTER :: rho_at(:) ! rho_at(mesh) atomic charge
! Minimal radial grid:
INTEGER :: mesh ! number of points in the radial mesh
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
REAL(DP), POINTER :: r(:) ! r(mesh) radial grid
REAL(DP), POINTER :: rab(:) ! rab(mesh) dr(x)/dx (x=linear grid)
! Pseudized core charge
REAL(DP), POINTER :: rho_atc(:) ! rho_atc(mesh) atomic core charge
! Local potential
INTEGER :: lloc ! L of channel used to generate local potential
! (if < 0 it was generated by smoothing AE potential)
REAL(DP) :: rcloc ! vloc = v_ae for r > rcloc
REAL(DP), POINTER :: vloc(:) ! vloc(mesh) local atomic potential
!
REAL(DP), POINTER :: dion(:,:) ! dion(nbeta,nbeta) atomic D_{mu,nu}
! Augmentation
LOGICAL :: q_with_l ! if .true. qfunc is pseudized in
! different ways for different l
INTEGER :: nqf ! number of Q coefficients
INTEGER :: nqlc ! number of angular momenta in Q
REAL(DP):: qqq_eps ! qfunc is null if its norm is .lt. qqq_eps
REAL(DP), POINTER :: rinner(:) ! rinner(0:2*lmax) r_L
REAL(DP), POINTER :: qqq(:,:) ! qqq(nbeta,nbeta) q_{mu,nu}
! Augmentation without L dependecy
REAL(DP), POINTER :: qfunc(:,:) ! qfunc(mesh,nbeta*(nbeta+1)/2)
! Q_{mu,nu}(|r|) function for |r|> r_L
! Augmentation depending on L (optional, compulsory for PAW)
REAL(DP), POINTER :: qfuncl(:,:,:)! qfuncl(mesh,nbeta*(nbeta+1)/2,l)
! Q_{mu,nu}(|r|) function for |r|> r_L
! Analitycal coeffs cor small r expansion of qfunc (Vanderbilt's code)
REAL(DP), POINTER :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta)
! coefficients for Q for |r|<r_L
! All electron and pseudo wavefunction, pswfc differ from chi as they are
! one for each beta, not just some choosen for initial conditions
LOGICAL :: has_wfc ! if true, UPF contain AE and PS wfc for each beta
REAL(DP), POINTER :: aewfc(:,:) ! wfc(mesh,nbeta) all-electron wfc
REAL(DP), POINTER :: pswfc(:,:) ! wfc(mesh,nbeta) pseudo wfc
LOGICAL :: has_so ! if .true. includes spin-orbit
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 :: 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
! PAW:
INTEGER :: paw_data_format ! The version of the format
LOGICAL :: tpawp ! true if atom is PAW, PAW data must be present
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
INTEGER :: 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%ae_rho_atc )
NULLIFY( paw%pfunc )
NULLIFY( paw%ptfunc )
NULLIFY( paw%ae_vloc )
NULLIFY( paw%augmom )
NULLIFY( paw%oc )
END SUBROUTINE nullify_paw_in_upf
SUBROUTINE deallocate_paw_in_upf( paw )
TYPE( paw_in_upf ), INTENT(INOUT) :: paw
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%augmom ) ) DEALLOCATE ( paw%augmom )
IF( ASSOCIATED( paw%oc ) ) DEALLOCATE ( paw%oc )
END SUBROUTINE deallocate_paw_in_upf
!
!
SUBROUTINE nullify_pseudo_upf( upf )
TYPE( pseudo_upf ), INTENT(INOUT) :: upf
CALL nullify_paw_in_upf( upf%paw )
NULLIFY( upf%grid )
NULLIFY( upf%els, upf%lchi, upf%nchi, upf%jchi, upf%oc )
NULLIFY( upf%r, upf%rab )
NULLIFY( upf%rho_atc, upf%vloc )
NULLIFY( upf%nn)
NULLIFY( upf%els_beta)
NULLIFY( upf%rcut, upf%rcutus, upf%rcut_chi, upf%rcutus_chi )
NULLIFY( 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%qfuncl, upf%qfcoef )
NULLIFY( upf%chi )
NULLIFY( upf%rho_at )
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%nchi ) ) DEALLOCATE( upf%nchi )
IF( ASSOCIATED( upf%jchi ) ) DEALLOCATE( upf%jchi )
IF( ASSOCIATED( upf%oc ) ) DEALLOCATE( upf%oc )
!
IF(ASSOCIATED(upf%grid)) THEN
IF( ASSOCIATED( upf%r ) ) NULLIFY( upf%r )
IF( ASSOCIATED( upf%rab ) ) NULLIFY( upf%rab )
NULLIFY(upf%grid)
ELSE
IF( ASSOCIATED( upf%r ) ) DEALLOCATE( upf%r )
IF( ASSOCIATED( upf%rab ) ) DEALLOCATE( upf%rab )
ENDIF
!
IF( ASSOCIATED( upf%nn ) ) DEALLOCATE( upf%nn )
IF( ASSOCIATED( upf%els_beta ) )DEALLOCATE( upf%els_beta )
IF( ASSOCIATED( upf%rcut_chi ) ) DEALLOCATE( upf%rcut_chi )
IF( ASSOCIATED( upf%rcutus_chi ) )DEALLOCATE( upf%rcutus_chi )
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%qfuncl ) ) DEALLOCATE( upf%qfuncl )
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
END MODULE pseudo_types
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