mirror of https://gitlab.com/QEF/q-e.git
56 lines
1.5 KiB
Fortran
56 lines
1.5 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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subroutine raman
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!-----------------------------------------------------------------------
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!
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#include "f_defs.h"
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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 ramanm, ONLY: lraman, elop
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implicit none
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if (okvan) call errore ('raman','Vanderbilt not implemented',1)
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if (lsda) call errore ('raman',' LSDA not implemented',1)
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if (degauss.ne.0.d0 .or..not.lgamma) &
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call errore ('raman','called in the wrong case',1)
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if (epsil.and..not.convt) &
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call errore ('raman','epsil calcul. not converged',1)
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!
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! Computes Pc [DH,Drho] |psi>
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!
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IF (irr0 == -10) THEN
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! restart from a previous calculation
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write (6,'(/,5x,''Skipping computation of Pc [DH,Drho] |psi> '')')
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ELSE
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write (6,'(/,5x,''Computing Pc [DH,Drho] |psi> '')')
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call dhdrhopsi
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END IF
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!
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! Computes the electro-optic tensor
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!
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if (elop) call el_opt
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if (.not.lraman) return
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write (6,'(/,5x,''Computing Second order response '')')
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!
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! Computes the potential that remains unchanged in the scf-cycle
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!
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call dvpsi_e2
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!
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! Self-consistent cycle to compute the second derivative of the charge
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!
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call solve_e2
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!
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! Computes and writes the Raman tensor
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!
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call raman_mat
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return
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end subroutine raman
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