mirror of https://gitlab.com/QEF/q-e.git
73 lines
2.0 KiB
Fortran
73 lines
2.0 KiB
Fortran
!
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! Copyright (C) 2001-2007 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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!
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!-----------------------------------------------------------------------
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subroutine init_at_1()
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!-----------------------------------------------------------------------
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!
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! This routine computes a table with the radial Fourier transform
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! of the atomic wavefunctions.
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!
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USE kinds, ONLY : dp
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USE atom, ONLY : rgrid, msh
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USE constants, ONLY : fpi
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USE cell_base, ONLY : omega
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USE ions_base, ONLY : ntyp => nsp
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USE us, ONLY : tab_at, nqx, dq
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USE uspp_param, ONLY : upf
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USE mp_global, ONLY : intra_pool_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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!
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integer :: nt, nb, iq, ir, l, startq, lastq, ndm
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!
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real(DP), allocatable :: aux (:), vchi (:)
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real(DP) :: vqint, pref, q
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call start_clock ('init_at_1')
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ndm = MAXVAL (msh(1:ntyp))
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allocate (aux(ndm),vchi(ndm))
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!
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! chiq = radial fourier transform of atomic orbitals chi
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!
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pref = fpi/sqrt(omega)
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! needed to normalize atomic wfcs (not a bad idea in general and
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! necessary to compute correctly lda+U projections)
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call divide (nqx, startq, lastq)
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tab_at(:,:,:) = 0.d0
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do nt = 1, ntyp
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do nb = 1, upf(nt)%nwfc
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if (upf(nt)%oc(nb) >= 0.d0) then
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l = upf(nt)%lchi (nb)
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do iq = startq, lastq
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q = dq * (iq - 1)
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call sph_bes (msh(nt), rgrid(nt)%r, q, l, aux)
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do ir = 1, msh(nt)
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vchi(ir) = upf(nt)%chi(ir,nb) * aux(ir) * rgrid(nt)%r(ir)
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enddo
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call simpson (msh(nt), vchi, rgrid(nt)%rab, vqint)
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tab_at (iq, nb, nt) = vqint * pref
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enddo
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endif
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enddo
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enddo
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#ifdef __PARA
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call mp_sum ( tab_at, intra_pool_comm )
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#endif
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deallocate(aux ,vchi)
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call stop_clock ('init_at_1')
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return
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end subroutine init_at_1
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