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MODULE paw_variables
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
PUBLIC
SAVE
!!!!!!!!!!!!!!!!!!!!!!!!
!!!! Control flags: !!!!
! Set to true after initialization, to prevent double allocs:
LOGICAL :: paw_is_init = .false.
! Analogous to okvan in "uspp_param" (Modules/uspp.f90)
LOGICAL :: &
okpaw = .FALSE. ! if .TRUE. at least one pseudo is PAW
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!! Pseudopotential data: !!!!
! There is (almost) no pseudopotential data here, it is all stored in the upf type.
! See files pseudo_types.f90 and read_uspp.f90
! Constant to be added to etot to get all-electron energy
REAL(DP) :: total_core_energy = 0._dp
! true if all the pseudopotentials are PAW
LOGICAL :: only_paw
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!! Initialization data: !!!!
INTEGER,PARAMETER :: lm_fact = 3 ! To converge E_xc integrate up to LM = lm_fact * lm_max
INTEGER,PARAMETER :: lm_fact_x = 3 ! As above, for gradient corrected functionals
INTEGER,PARAMETER :: xlm = 2 ! Additional factor to add to have a good grad.corr.
INTEGER,PARAMETER :: radial_grad_style = 0 ! = 0 or 1, algorithm to use for d/dr
TYPE paw_radial_integrator
! the following variables are used to integrate radial sampling
INTEGER :: lmax ! max l component that can be integrated correctly
INTEGER :: ladd ! additional l max that have been added for grad.corr.
INTEGER :: lm_max ! as above, but +1 and squared
INTEGER :: nx ! number of integration directions
REAL(DP),POINTER :: ww(:) ! integration weights (one per direction)
REAL(DP),POINTER :: ylm(:,:) ! Y_lm(nx,lm_max)
REAL(DP),POINTER :: wwylm(:,:) ! ww(nx) * Y_lm(nx,lm_max)
! additional variables for gradient correction
REAL(DP),POINTER :: dylmt(:,:),&! |d(ylm)/dtheta|**2
dylmp(:,:) ! |d(ylm)/dphi|**2
REAL(DP),POINTER :: cos_phi(:) ! cos(phi)
REAL(DP),POINTER :: sin_phi(:) ! sin(phi)
REAL(DP),POINTER :: cos_th(:) ! cos(theta) (for divergence)
REAL(DP),POINTER :: sin_th(:) ! sin(theta) (for divergence)
REAL(DP),POINTER :: cotg_th(:) ! cos(theta)/sin(theta) (for divergence)
END TYPE
TYPE(paw_radial_integrator), ALLOCATABLE :: &
rad(:) ! information to integrate different atomic species
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!! self-consistent variables: !!!!
! This type contains some useful data that has to be passed to all
! functions, but cannot stay in global variables for parallel:
TYPE paw_info
INTEGER :: a ! atom index
INTEGER :: t ! atom type index = itype(a)
INTEGER :: m ! atom mesh = g(t)%mesh
INTEGER :: b ! number of beta functions = upf(t)%nbeta
INTEGER :: l ! max angular index l+1 -> (l+1)**2 is max
! lm index, it is used to allocate rho
INTEGER :: ae ! tells if we are doing all-electron (1) or pseudo (2)
END TYPE
! Analogous to deeq in "uspp_param" (Modules/uspp.f90)
REAL(DP), ALLOCATABLE :: &
ddd_paw(:,:,:) ! D: D^1_{ij} - \tilde{D}^1_{ij} (only Hxc part)
REAL(DP), ALLOCATABLE :: vs_rad(:,:,:)
END MODULE paw_variables
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