mirror of https://gitlab.com/QEF/q-e.git
55 lines
1.5 KiB
Fortran
55 lines
1.5 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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#include "f_defs.h"
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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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USE atom, ONLY : msh, rgrid
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USE kinds, ONLY : dp
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USE uspp_param, ONLY : upf
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USE ions_base, ONLY : ntyp => nsp
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USE cell_base, ONLY : omega, tpiba2
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USE vlocal, ONLY : vloc
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USE gvect, ONLY : ngl, gl
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!
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implicit none
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!
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integer :: nt,k
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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._dp
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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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IF ( .NOT. ASSOCIATED ( upf(nt)%vloc ) ) THEN
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!
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! special case: pseudopotential is coulomb 1/r potential
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!
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call vloc_coul (upf(nt)%zp, tpiba2, ngl, gl, omega, vloc (1, nt) )
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!
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ELSE
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!
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! normal case
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!
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call vloc_of_g (rgrid(nt)%mesh, msh (nt), rgrid(nt)%rab, rgrid(nt)%r, &
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upf(nt)%vloc(1), upf(nt)%zp, tpiba2, ngl, gl, omega, vloc (1, nt) )
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!
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END IF
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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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