mirror of https://gitlab.com/QEF/q-e.git
312 lines
14 KiB
Fortran
312 lines
14 KiB
Fortran
!
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! Copyright (C) 2002-2008 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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MODULE pseudo_types
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! this module contains the definitions of several TYPE structures,
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! together with their allocation/deallocation routines
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USE upf_kinds, ONLY: DP
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IMPLICIT NONE
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SAVE
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!
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! Additional data to make a PAW setup out of an US pseudo,
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! they are all stored on a radial grid:
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TYPE paw_in_upf
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REAL(DP),ALLOCATABLE :: ae_rho_atc(:) ! AE core charge (pseudo ccharge
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! is already included in upf)
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REAL(DP),ALLOCATABLE :: pfunc(:,:,:),&! Psi_i(r)*Psi_j(r)
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pfunc_rel(:,:,:), & ! Psi_i(r)*Psi_j(r) small component
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ptfunc(:,:,:), & ! as above, but for pseudo
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aewfc_rel(:,:) ! as above, but for pseudo
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REAL(DP),ALLOCATABLE :: ae_vloc(:) ! AE local potential (pseudo vloc
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! is already included in upf)
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REAL(DP),ALLOCATABLE :: oc(:) ! starting occupation used to init becsum
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! they differ from US ones because they
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! are indexed on BETA functions, non on WFC
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REAL(DP),ALLOCATABLE :: augmom(:,:,:) ! multipole AE-pseudo (i,j,l=0:2*lmax)
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REAL(DP) :: raug ! augfunction max radius
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INTEGER :: iraug ! index on rgrid closer to, and >, raug
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INTEGER :: lmax_aug ! max angmom of augmentation functions, it is ==
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! to 2* max{l of pseudized wavefunctions}
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! note that nqlc of upf also includes the angmom of
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! empty virtual channel used to generate local potential
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REAL(DP) :: core_energy ! constant to add in order to get all-electron energy
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CHARACTER(len=12):: augshape ! shape of augmentation charge
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END TYPE paw_in_upf
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TYPE pseudo_upf
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CHARACTER(LEN=80):: generated=' '! generator software
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CHARACTER(LEN=80):: author=' ' ! pseudopotential's author
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CHARACTER(LEN=80):: date=' ' ! generation date
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CHARACTER(LEN=80):: comment=' ' ! author's comment
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CHARACTER(LEN=2) :: psd=' ' ! Element label
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CHARACTER(LEN=20):: typ=' ' ! Pseudo type ( NC or US or PAW)
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CHARACTER(len=6) :: rel=' ' ! relativistic: {no|scalar|full}
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LOGICAL :: tvanp ! .true. if Ultrasoft
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LOGICAL :: tcoulombp ! .true. if Coulomb 1/r potential
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LOGICAL :: nlcc ! Non linear core corrections
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LOGICAL :: is_gth ! .true. if Goedecker-Teter-Hutter
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LOGICAL :: is_multiproj ! .true. if multiple projectors per l
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! (for NC PP only; US-PP and PAW are assumed to be multi-projector)
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CHARACTER(LEN=25) :: dft ! Exch-Corr type
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REAL(DP) :: zp ! z valence
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REAL(DP) :: etotps ! total energy
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REAL(DP) :: ecutwfc ! suggested cut-off for wfc
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REAL(DP) :: ecutrho ! suggested cut-off for rho
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!
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CHARACTER(len=11) :: nv ! UPF file three-digit version i.e. 2.0.0
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INTEGER :: lmax ! maximum l component in beta
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INTEGER :: lmax_rho ! max l component in charge (should be 2*lmax)
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REAL(DP), ALLOCATABLE :: vnl(:,:,:) ! vnl(i,l,s) = V(r_i)_{ls}
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! (semilocal form) only for single-channel NC PP
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! Wavefunctions and projectors
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INTEGER :: nwfc ! number of atomic wavefunctions
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INTEGER :: nbeta ! number of projectors
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INTEGER, ALLOCATABLE :: kbeta(:) ! kbeta(nbeta) see below
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INTEGER :: kkbeta ! kkbeta=max(kbeta(:))
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! kbeta<=mesh is the number of grid points for each beta function
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! beta(r,nb) = 0 for r > r(kbeta(nb))
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! kkbeta<=mesh is the largest of such number so that for all beta
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! beta(r,nb) = 0 for r > r(kkbeta)
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!
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INTEGER, ALLOCATABLE :: lll(:) ! lll(nbeta) l of each projector
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REAL(DP), ALLOCATABLE :: beta(:,:) ! beta(mesh,nbeta) projectors
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!
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CHARACTER(LEN=2), ALLOCATABLE :: els(:) ! els(nwfc) label of wfc
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CHARACTER(LEN=2), ALLOCATABLE :: els_beta(:) ! els(nbeta) label of beta
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INTEGER, ALLOCATABLE :: nchi(:) ! lchi(nwfc) value of pseudo-n for wavefcts
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INTEGER, ALLOCATABLE :: lchi(:) ! lchi(nwfc) value of l for wavefcts
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REAL(DP), ALLOCATABLE :: oc(:) ! oc(nwfc) occupancies for wavefcts
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REAL(DP), ALLOCATABLE :: epseu(:) ! pseudo one-particle energy (nwfc)
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REAL(DP), ALLOCATABLE :: rcut_chi(:)! rcut_chi(nwfc) cutoff inner radius
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REAL(DP), ALLOCATABLE :: rcutus_chi(:)! rcutus_chi(nwfc) ultrasoft outer radius
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! Chi and rho_at are only used for initial density and initial wfcs:
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REAL(DP), ALLOCATABLE :: chi(:,:) ! chi(mesh,nwfc) atomic wavefcts
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REAL(DP), ALLOCATABLE :: rho_at(:) ! rho_at(mesh) atomic charge
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! Minimal radial grid:
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INTEGER :: mesh ! number of points in the radial mesh
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REAL(DP) :: xmin ! the minimum x of the linear mesh
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REAL(DP) :: rmax ! the maximum radius of the mesh
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REAL(DP) :: zmesh ! the nuclear charge used for mesh
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REAL(DP) :: dx ! the deltax of the linear mesh
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REAL(DP), ALLOCATABLE :: r(:) ! r(mesh) radial grid
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REAL(DP), ALLOCATABLE :: rab(:) ! rab(mesh) dr(x)/dx (x=linear grid)
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! Pseudized core charge
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REAL(DP), ALLOCATABLE :: rho_atc(:) ! rho_atc(mesh) atomic core charge
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! Local potential
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INTEGER :: lloc ! L of channel used to generate local potential
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! (if < 0 it was generated by smoothing AE potential)
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REAL(DP) :: rcloc ! vloc = v_ae for r > rcloc
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REAL(DP), ALLOCATABLE :: vloc(:) ! vloc(mesh) local atomic potential
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!
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REAL(DP), ALLOCATABLE :: dion(:,:) ! dion(nbeta,nbeta) atomic D_{mu,nu}
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! Augmentation
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LOGICAL :: q_with_l ! if .true. qfunc is pseudized in
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! different ways for different l
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INTEGER :: nqf ! number of Q coefficients
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INTEGER :: nqlc ! number of angular momenta in Q
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REAL(DP):: qqq_eps ! qfunc is null if its norm is .lt. qqq_eps
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REAL(DP), ALLOCATABLE :: rinner(:) ! rinner(0:2*lmax) r_L
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REAL(DP), ALLOCATABLE :: qqq(:,:) ! qqq(nbeta,nbeta) q_{mu,nu}
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! Augmentation without L dependecy
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REAL(DP), ALLOCATABLE :: qfunc(:,:) ! qfunc(mesh,nbeta*(nbeta+1)/2)
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! Q_{mu,nu}(|r|) function for |r|> r_L
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! Augmentation depending on L (optional, compulsory for PAW)
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REAL(DP), ALLOCATABLE :: qfuncl(:,:,:)! qfuncl(mesh,nbeta*(nbeta+1)/2,l)
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! Q_{mu,nu}(|r|) function for |r|> r_L
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! Analitycal coeffs cor small r expansion of qfunc (Vanderbilt's code)
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REAL(DP), ALLOCATABLE :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta)
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! coefficients for Q for |r|<r_L
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! All electron and pseudo wavefunction, pswfc differ from chi as they are
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! one for each beta, not just some choosen for initial conditions
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LOGICAL :: has_wfc ! if true, UPF contain AE and PS wfc for each beta
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REAL(DP), ALLOCATABLE :: aewfc(:,:) ! wfc(mesh,nbeta) all-electron wfc
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REAL(DP), ALLOCATABLE :: pswfc(:,:) ! wfc(mesh,nbeta) pseudo wfc
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LOGICAL :: has_so ! if .true. includes spin-orbit
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INTEGER, ALLOCATABLE :: nn(:) ! nn(nwfc) quantum number of wfc
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REAL(DP), ALLOCATABLE :: rcut(:) ! cut-off radius(nbeta)
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REAL(DP), ALLOCATABLE :: rcutus(:)! ultrasoft cut-off radius (nbeta)
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REAL(DP), ALLOCATABLE :: jchi(:) ! jchi(nwfc) j=l+1/2 or l-1/2 of wfc
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REAL(DP), ALLOCATABLE :: jjj(:) ! jjj(nbeta) j=l+1/2 or l-1/2 of beta
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! PAW:
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INTEGER :: paw_data_format ! The version of the format
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LOGICAL :: tpawp ! true if atom is PAW, PAW data must be present
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TYPE(paw_in_upf) :: paw ! additional data for PAW (see above)
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! GIPAW:
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LOGICAL :: has_gipaw ! Whether GIPAW data is included
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LOGICAL :: paw_as_gipaw !EMINE
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INTEGER :: gipaw_data_format ! The version of the format
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INTEGER :: gipaw_ncore_orbitals
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REAL(DP), ALLOCATABLE :: gipaw_core_orbital_n(:)
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REAL(DP), ALLOCATABLE :: gipaw_core_orbital_l(:)
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CHARACTER(LEN=2), ALLOCATABLE :: gipaw_core_orbital_el(:)
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REAL(DP), ALLOCATABLE :: gipaw_core_orbital(:,:)
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REAL(DP), ALLOCATABLE :: gipaw_vlocal_ae(:)
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REAL(DP), ALLOCATABLE :: gipaw_vlocal_ps(:)
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INTEGER :: gipaw_wfs_nchannels
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CHARACTER(LEN=2), ALLOCATABLE :: gipaw_wfs_el(:)
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INTEGER, ALLOCATABLE :: gipaw_wfs_ll(:)
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REAL(DP), ALLOCATABLE :: gipaw_wfs_ae(:,:)
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REAL(DP), ALLOCATABLE :: gipaw_wfs_rcut(:)
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REAL(DP), ALLOCATABLE :: gipaw_wfs_rcutus(:)
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REAL(DP), ALLOCATABLE :: gipaw_wfs_ps(:,:)
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!
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! MD5 checksum ... used to verify integrity of the information contained
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! in the pseudopotential file w.r.t previous run
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!
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CHARACTER(len=32) :: MD5_cksum = 'NOT SET'
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END TYPE pseudo_upf
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TYPE pseudo_config
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INTEGER :: nwfs
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CHARACTER(len=32) :: pseud
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CHARACTER(len=2),ALLOCATABLE :: els(:) ! label
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INTEGER,ALLOCATABLE :: nns(:) ! n
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INTEGER,ALLOCATABLE :: lls(:) ! l
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REAL(DP),ALLOCATABLE :: ocs(:) ! occupation
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REAL(DP),ALLOCATABLE :: rcut(:) ! NC cutoff radius
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REAL(DP),ALLOCATABLE :: rcutus(:) ! US cutoff radius
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REAL(DP),ALLOCATABLE :: enls(:) ! energy
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END TYPE pseudo_config
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CONTAINS
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SUBROUTINE deallocate_paw_in_upf( paw )
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TYPE( paw_in_upf ), INTENT(INOUT) :: paw
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IF( ALLOCATED( paw%ae_rho_atc ) ) DEALLOCATE ( paw%ae_rho_atc )
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IF( ALLOCATED( paw%aewfc_rel ) ) DEALLOCATE (paw%aewfc_rel )
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IF( ALLOCATED( paw%pfunc ) ) DEALLOCATE ( paw%pfunc )
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IF( ALLOCATED( paw%pfunc_rel ) ) DEALLOCATE ( paw%pfunc_rel )
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IF( ALLOCATED( paw%ptfunc ) ) DEALLOCATE ( paw%ptfunc )
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IF( ALLOCATED( paw%ae_vloc ) ) DEALLOCATE ( paw%ae_vloc )
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IF( ALLOCATED( paw%augmom ) ) DEALLOCATE ( paw%augmom )
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IF( ALLOCATED( paw%oc ) ) DEALLOCATE ( paw%oc )
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paw%raug = 0.0
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paw%core_energy = 0.0
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paw%iraug = 0
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paw%lmax_aug = 0
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paw%augshape = ' '
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END SUBROUTINE deallocate_paw_in_upf
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!
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SUBROUTINE deallocate_pseudo_config(conf)
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TYPE(pseudo_config),INTENT(INOUT) :: conf
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IF ( ALLOCATED(conf%els) ) DEALLOCATE(conf%els)
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IF ( ALLOCATED(conf%nns) ) DEALLOCATE(conf%nns)
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IF ( ALLOCATED(conf%lls) ) DEALLOCATE(conf%lls)
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IF ( ALLOCATED(conf%ocs) ) DEALLOCATE(conf%ocs)
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IF ( ALLOCATED(conf%rcut) ) DEALLOCATE(conf%rcut)
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IF ( ALLOCATED(conf%rcutus)) DEALLOCATE(conf%rcutus)
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IF ( ALLOCATED(conf%enls) ) DEALLOCATE(conf%enls)
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END SUBROUTINE deallocate_pseudo_config
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SUBROUTINE deallocate_pseudo_upf( upf )
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TYPE( pseudo_upf ), INTENT(INOUT) :: upf
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CALL deallocate_paw_in_upf( upf%paw )
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IF( ALLOCATED( upf%els ) ) DEALLOCATE( upf%els )
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IF( ALLOCATED( upf%lchi ) ) DEALLOCATE( upf%lchi )
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IF( ALLOCATED( upf%nchi ) ) DEALLOCATE( upf%nchi )
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IF( ALLOCATED( upf%jchi ) ) DEALLOCATE( upf%jchi )
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IF( ALLOCATED( upf%oc ) ) DEALLOCATE( upf%oc )
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!
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IF( ALLOCATED( upf%r ) ) DEALLOCATE( upf%r )
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IF( ALLOCATED( upf%rab ) ) DEALLOCATE( upf%rab )
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!
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IF( ALLOCATED( upf%nn ) ) DEALLOCATE( upf%nn )
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IF( ALLOCATED( upf%els_beta ) )DEALLOCATE( upf%els_beta )
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IF( ALLOCATED( upf%rcut_chi ) ) DEALLOCATE( upf%rcut_chi )
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IF( ALLOCATED( upf%rcutus_chi ) )DEALLOCATE( upf%rcutus_chi )
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IF( ALLOCATED( upf%rcut ) ) DEALLOCATE( upf%rcut )
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IF( ALLOCATED( upf%rcutus ) ) DEALLOCATE( upf%rcutus )
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IF( ALLOCATED( upf%epseu ) ) DEALLOCATE( upf%epseu )
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IF( ALLOCATED( upf%rho_atc ) ) DEALLOCATE( upf%rho_atc )
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IF( ALLOCATED( upf%vloc ) ) DEALLOCATE( upf%vloc )
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IF( ALLOCATED( upf%lll ) ) DEALLOCATE( upf%lll )
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IF( ALLOCATED( upf%jjj ) ) DEALLOCATE( upf%jjj )
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IF( ALLOCATED( upf%kbeta ) ) DEALLOCATE( upf%kbeta )
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IF( ALLOCATED( upf%beta ) ) DEALLOCATE( upf%beta )
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IF( ALLOCATED( upf%vnl ) ) DEALLOCATE( upf%vnl )
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IF( ALLOCATED( upf%aewfc ) ) DEALLOCATE( upf%aewfc )
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IF( ALLOCATED( upf%pswfc ) ) DEALLOCATE( upf%pswfc )
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IF( ALLOCATED( upf%dion ) ) DEALLOCATE( upf%dion )
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IF( ALLOCATED( upf%rinner ) ) DEALLOCATE( upf%rinner )
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IF( ALLOCATED( upf%qqq ) ) DEALLOCATE( upf%qqq )
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IF( ALLOCATED( upf%qfunc ) ) DEALLOCATE( upf%qfunc )
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IF( ALLOCATED( upf%qfuncl ) ) DEALLOCATE( upf%qfuncl )
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IF( ALLOCATED( upf%qfcoef ) ) DEALLOCATE( upf%qfcoef )
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IF( ALLOCATED( upf%chi ) ) DEALLOCATE( upf%chi )
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IF( ALLOCATED( upf%rho_at ) ) DEALLOCATE( upf%rho_at )
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IF ( ALLOCATED ( upf%gipaw_core_orbital_n ) ) &
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DEALLOCATE ( upf%gipaw_core_orbital_n )
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IF ( ALLOCATED ( upf%gipaw_core_orbital_l ) ) &
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DEALLOCATE ( upf%gipaw_core_orbital_l )
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IF ( ALLOCATED ( upf%gipaw_core_orbital_el ) ) &
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DEALLOCATE ( upf%gipaw_core_orbital_el )
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IF ( ALLOCATED ( upf%gipaw_core_orbital ) ) &
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DEALLOCATE ( upf%gipaw_core_orbital )
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IF ( ALLOCATED ( upf%gipaw_vlocal_ae ) ) &
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DEALLOCATE ( upf%gipaw_vlocal_ae )
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IF ( ALLOCATED ( upf%gipaw_vlocal_ps ) ) &
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DEALLOCATE ( upf%gipaw_vlocal_ps )
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IF ( ALLOCATED ( upf%gipaw_wfs_el ) ) &
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DEALLOCATE ( upf%gipaw_wfs_el )
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IF ( ALLOCATED ( upf%gipaw_wfs_ll ) ) &
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DEALLOCATE ( upf%gipaw_wfs_ll )
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IF ( ALLOCATED ( upf%gipaw_wfs_ae ) ) &
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DEALLOCATE ( upf%gipaw_wfs_ae )
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IF ( ALLOCATED ( upf%gipaw_wfs_rcut ) ) &
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DEALLOCATE ( upf%gipaw_wfs_rcut )
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IF ( ALLOCATED ( upf%gipaw_wfs_rcutus ) ) &
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DEALLOCATE ( upf%gipaw_wfs_rcutus )
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IF ( ALLOCATED ( upf%gipaw_wfs_ps ) ) &
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DEALLOCATE ( upf%gipaw_wfs_ps )
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!
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upf%tvanp = .false.
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upf%tcoulombp = .false.
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upf%nlcc = .false.
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upf%dft = ' '
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upf%zp = 0.0
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upf%etotps = 0.0
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upf%ecutwfc = 0.0
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upf%ecutrho = 0.0
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upf%nv = ' '
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upf%lmax = 0
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upf%lmax_rho = 0
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upf%nwfc = 0
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upf%nbeta = 0
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upf%kkbeta = 0
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upf%mesh = 0
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upf%xmin = 0.0
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upf%rmax = 0.0
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upf%zmesh = 0.0
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upf%dx = 0.0
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upf%lloc = 0
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upf%rcloc = 0.0
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upf%q_with_l = .false.
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upf%nqf = 0
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upf%nqlc = 0
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upf%qqq_eps = 0.0
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upf%has_wfc = .false.
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upf%paw_data_format = 0
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upf%tpawp = .false.
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upf%has_gipaw = .false.
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upf%paw_as_gipaw = .false.
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upf%gipaw_data_format = 0
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upf%gipaw_ncore_orbitals = 0
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upf%gipaw_wfs_nchannels = 0
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END SUBROUTINE deallocate_pseudo_upf
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END MODULE pseudo_types
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