mirror of https://gitlab.com/QEF/q-e.git
249 lines
7.0 KiB
Fortran
249 lines
7.0 KiB
Fortran
!
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! Copyright (C) 2001-2008 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 dvpsi_e2
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!-----------------------------------------------------------------------
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!
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! This routine shold be called before the self-consistent cycle used to
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! compute the second derivative of the wavefunctions with respect to
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! electric-fields. It computes that part of the potential that remains
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! constant during the cycle.
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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 cell_base, ONLY : omega
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USE klist, ONLY : wk
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USE gvect, ONLY : nrxx
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USE gsmooth, ONLY : doublegrid, nrxxs
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USE wvfct, ONLY : npw, npwx, nbnd, igk
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USE wavefunctions_module, ONLY: evc
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USE scf, ONLY : rho
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USE io_files, ONLY : iunigk
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use becmod
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use phcom
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USE ramanm
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#ifdef __PARA
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USE mp_global, ONLY: my_pool_id, inter_pool_comm, intra_pool_comm
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USE mp, ONLY: mp_sum
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#endif
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implicit none
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integer :: ik, ipa, ipb, ir, ibnd, jbnd, nrec
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! counter on k-points
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! counter on polarizations
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! counter on points of the real-space mesh
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! counter on bands
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! the record number
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real(DP), allocatable :: raux6 (:,:), d2muxc (:)
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! function on the real space smooth-mesh
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! second derivative of the XC-potential
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real(DP) :: d2mxc, rhotot
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! external function
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! total charge on a point
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complex(DP), allocatable :: depsi (:,:,:), auxg (:,:), auxs1 (:), &
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auxs2 (:), aux3s (:,:), aux3 (:,:), ps (:,:,:,:)
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! d |psi> / dE (E=electric field)
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! chi-wavefunction
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! function on the real space smooth-mesh
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! function on the real space smooth-mesh
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! function on the real space smooth-mesh
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! function on the real space thick-mesh
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complex(DP), pointer :: aux6s (:,:), aux6 (:,:)
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! function on the real space smooth-mesh
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! function on the real space thick-mesh
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complex(DP) :: tmp, weight, ZDOTC
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! working space
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! weight in k-point summation
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! the scalar product function
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!
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call start_clock('dvpsi_e2')
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!
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! First, calculates the second derivative of the charge-density
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! -only the part that does not depend on the self-consistent cycle-
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!
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allocate (raux6 (nrxxs,6))
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allocate (depsi (npwx,nbnd,3))
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allocate (aux3s (nrxxs,3))
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allocate (ps (nbnd,nbnd,3,3))
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raux6 (:,:) = 0.d0
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if (nksq.gt.1) rewind (iunigk)
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do ik = 1, nksq
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if (nksq.gt.1) then
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read (iunigk) npw, igk
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npwq = npw
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call davcio (evc, lrwfc, iuwfc, ik, -1)
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endif
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weight = 2.d0 * wk(ik) / omega
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do ipa = 1, 3
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nrec = (ipa - 1) * nksq + ik
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call davcio (depsi (1, 1, ipa), lrdwf, iudwf, nrec, -1)
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enddo
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do ibnd = 1, nbnd_occ (ik)
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do ipa = 1, 3
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call cft_wave (depsi (1, ibnd, ipa), aux3s (1, ipa), +1)
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enddo
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do ipa = 1, 6
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do ir = 1, nrxxs
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tmp = CONJG(aux3s (ir, a1j (ipa))) * &
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aux3s (ir, a2j (ipa))
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raux6 (ir, ipa) = raux6 (ir, ipa) + weight * DBLE (tmp)
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enddo
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enddo
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enddo
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do ipa = 1, 3
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do ipb = 1, 3
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CALL ZGEMM( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npwq, &
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(1.d0,0.d0), depsi(1,1, ipa), npwx, depsi(1,1,ipb), npwx, &
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(0.d0,0.d0), ps(1,1,ipa,ipb), nbnd )
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enddo
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enddo
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#ifdef __PARA
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call mp_sum ( ps, intra_pool_comm )
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#endif
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do ibnd = 1, nbnd_occ (ik)
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call cft_wave (evc (1, ibnd), aux3s (1,1), +1)
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do jbnd = 1, nbnd_occ (ik)
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call cft_wave (evc (1, jbnd), aux3s (1,2), +1)
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do ipa = 1, 6
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do ir = 1, nrxxs
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tmp = aux3s (ir,1) * &
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ps(ibnd, jbnd, a1j (ipa), a2j (ipa)) * &
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CONJG(aux3s (ir,2))
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raux6 (ir, ipa) = raux6 (ir, ipa) - weight * DBLE (tmp)
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enddo
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enddo
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enddo
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enddo
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enddo
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deallocate (depsi)
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deallocate (aux3s)
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deallocate (ps)
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!
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! Multiplies the charge with the potential
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!
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if (doublegrid) then
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allocate (auxs1 (nrxxs))
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allocate (aux6 (nrxx,6))
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else
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allocate (aux6s (nrxxs,6))
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aux6 => aux6s
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endif
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do ipa = 1, 6
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if (doublegrid) then
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do ir = 1, nrxxs
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auxs1 (ir) = CMPLX (raux6 (ir, ipa), 0.d0)
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enddo
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call cinterpolate (aux6 (1, ipa), auxs1, +1)
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else
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do ir = 1, nrxxs
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aux6 (ir, ipa) = CMPLX (raux6 (ir, ipa), 0.d0)
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enddo
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endif
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call dv_of_drho (0, aux6(1, ipa), .false.)
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enddo
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if (doublegrid) deallocate (auxs1)
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deallocate (raux6)
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!
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! Calculates the term depending on the third derivative of the
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! Exchange-correlation energy
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!
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allocate (d2muxc (nrxx))
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allocate (aux3 (nrxx,3))
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do ipa = 1, 3
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call davcio_drho (aux3 (1, ipa), lrdrho, iudrho, ipa, -1)
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enddo
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#ifdef __PARA
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if (my_pool_id .ne. 0) goto 100
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#endif
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d2muxc (:) = 0.d0
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do ir = 1, nrxx
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! rhotot = rho%of_r(ir,1) + rho_core(ir)
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rhotot = rho%of_r(ir,1)
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if ( rhotot.gt. 1.d-30 ) d2muxc(ir)= d2mxc( rhotot)
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if ( rhotot.lt.-1.d-30 ) d2muxc(ir)=-d2mxc(-rhotot)
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enddo
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do ipa = 1, 6
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do ir = 1, nrxx
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aux6 (ir, ipa) = aux6 (ir, ipa) + d2muxc (ir) * &
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aux3 (ir, a1j (ipa)) * aux3 (ir, a2j (ipa))
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enddo
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enddo
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#ifdef __PARA
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100 continue
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call mp_sum ( aux6, inter_pool_comm )
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call psyme2 (aux6)
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#else
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call syme2 (aux6)
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#endif
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deallocate (d2muxc)
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deallocate (aux3)
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if (doublegrid) then
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allocate (aux6s (nrxxs,6))
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do ipa = 1, 6
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call cinterpolate (aux6 (1, ipa), aux6s (1, ipa), -1)
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enddo
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deallocate (aux6)
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endif
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!
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! Multiplies the obtained potential with the wavefunctions and
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! writes the results on iuba2; a faster way of proceeding would
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! be that of keeping the potential in memory and use it directly in
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! solve_e2
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!
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allocate (auxg (npwx,nbnd))
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allocate (auxs1 (nrxxs))
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allocate (auxs2 (nrxxs))
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if (nksq.gt.1) rewind (iunigk)
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do ik = 1, nksq
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if (nksq.gt.1) then
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read (iunigk) npw, igk
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npwq = npw
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call davcio (evc, lrwfc, iuwfc, ik, -1)
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endif
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do ipa = 1, 6
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nrec = (ipa - 1) * nksq + ik
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call davcio (auxg, lrchf, iuchf, nrec, -1)
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do ibnd = 1, nbnd_occ (ik)
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call cft_wave (evc (1, ibnd), auxs1, +1)
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do ir = 1, nrxxs
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auxs2 (ir) = auxs1 (ir) * aux6s (ir, ipa)
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enddo
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call cft_wave (auxg (1, ibnd), auxs2, -1)
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enddo
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nrec = (ipa - 1) * nksq + ik
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call davcio (auxg, lrba2, iuba2, nrec, +1)
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enddo
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enddo
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deallocate (auxg)
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deallocate (auxs1)
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deallocate (auxs2)
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deallocate (aux6s)
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call stop_clock('dvpsi_e2')
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return
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end subroutine dvpsi_e2
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