mirror of https://gitlab.com/QEF/q-e.git
57 lines
1.7 KiB
Fortran
57 lines
1.7 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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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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subroutine drhod2v
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!-----------------------------------------------------------------------
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! It calls the routines which calculate the term containing the first
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! variation of the charge and the secon variation of the potential with
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! respect to the perturbation.
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! d0rhod2v: contains the terms depending on the first variation of the c
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! with respect to a perturbaation at q=0
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! dqrhod2v: contains the terms depending on the first variation of the c
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! with respect to a perturbaation at a generic q
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! The variation of the charge can be read from a file or calculated dire
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! --this last option is to be used for testing pourposes--
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!
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USE ions_base, ONLY : nat
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USE kinds, only : DP
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use pwcom
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use phcom
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use d3com
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!
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implicit none
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integer :: irr, irr1, imode0, ipert, ir
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real (DP) :: xq0 (3)
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complex (DP), allocatable :: drhoscf (:)
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! the change of density due to perturbations
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allocate (drhoscf( nrxx))
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call read_ef
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if (.not.allmodes) then
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do ipert = 1, 3 * nat
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call davcio_drho (drhoscf, lrdrho, iudrho, ipert, - 1)
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call dqrhod2v (ipert, drhoscf)
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enddo
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endif
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do ipert = 1, 3 * nat
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if (q0mode (ipert) ) then
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call davcio_drho (drhoscf, lrdrho, iud0rho, ipert, - 1)
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call d0rhod2v (ipert, drhoscf)
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endif
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enddo
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deallocate (drhoscf)
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return
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end subroutine drhod2v
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