mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.3 KiB
Fortran
44 lines
1.3 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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_vloc
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!----------------------------------------------------------------------
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!
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! This routine computes the fourier coefficient of the local
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! potential vloc(ig,it) for each type of atom
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!
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#include"machine.h"
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USE atom, ONLY: numeric, msh, mesh, r, rab, vnl
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USE basis, ONLY: ntyp
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USE brilz, ONLY: omega, tpiba2
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USE vlocal, ONLY: vloc
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USE gvect, ONLY: ngl, gl
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USE pseud, ONLY: lloc, lmax, cc, nlc, nnl, alpc, alps, aps, zp
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implicit none
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integer :: nt
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! counter on atomic types
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!
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call start_clock ('init_vloc')
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vloc(:,:) = 0.d0
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do nt = 1, ntyp
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!
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! compute V_loc(G) for a given type of atom
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!
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call vloc_of_g (lloc (nt), lmax (nt), numeric (nt), mesh (nt), &
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msh (nt), rab (1, nt), r (1, nt), vnl (1, lloc (nt), nt), cc (1, &
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nt), alpc (1, nt), nlc (nt), nnl (nt), zp (nt), aps (1, 0, nt), &
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alps (1, 0, nt), tpiba2, ngl, gl, omega, vloc (1, nt) )
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enddo
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call stop_clock ('init_vloc')
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return
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end subroutine init_vloc
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