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