quantum-espresso/upflib/uspp_param.f90

74 lines
2.0 KiB
Fortran

!
! Copyright (C) 2004-2021 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 uspp_param
!
! ... Ultrasoft and Norm-Conserving pseudopotential parameters
!
USE pseudo_types, ONLY : pseudo_upf
IMPLICIT NONE
SAVE
!
INTEGER :: nsp = 0
TYPE (pseudo_upf), ALLOCATABLE, TARGET :: upf(:)
!! the upf structure contains all info on atomic pseudopotential parameters
INTEGER, ALLOCATABLE :: nh(:)
!! number of beta functions, with angular parts, per atomic type
INTEGER :: nhm
!! max number of beta functions, including angular parts, across atoms
INTEGER :: nbetam
!! max number of radial beta functions
INTEGER :: nwfcm
!! max number of radial atomic wavefunctions across atoms
INTEGER :: lmaxkb
!! max angular momentum of beta functions
INTEGER :: lmaxq
!! max angular momentum + 1 for Q functions
!
CONTAINS
!
SUBROUTINE init_uspp_dims ()
!
!! calculates the number of beta functions for each atomic type
!
IMPLICIT NONE
!
INTEGER :: nt, nb
!
! Check is needed, may be called more than once (but it shouldn't be!)
! Maybe nh should be allocated when upf is, when upf is read ?
!
IF ( .NOT. ALLOCATED(nh) ) ALLOCATE ( nh(nsp) )
!
lmaxkb = - 1
DO nt = 1, nsp
!
nh (nt) = 0
!
! do not add any beta projector if pseudo in 1/r fmt (AF)
!
IF ( upf(nt)%tcoulombp ) CYCLE
!
DO nb = 1, upf(nt)%nbeta
nh (nt) = nh (nt) + 2 * upf(nt)%lll(nb) + 1
lmaxkb = MAX (lmaxkb, upf(nt)%lll(nb) )
ENDDO
!
ENDDO
lmaxq = 2*lmaxkb+1
!
! calculate max numbers of beta functions and of atomic wavefunctions
!
nhm = MAXVAL (nh (1:nsp))
nbetam = MAXVAL (upf(1:nsp)%nbeta)
nwfcm = MAXVAL (upf(1:nsp)%nwfc)
!
END SUBROUTINE init_uspp_dims
!
END MODULE uspp_param