mirror of https://gitlab.com/QEF/q-e.git
160 lines
4.5 KiB
Fortran
160 lines
4.5 KiB
Fortran
!
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! Copyright (C) 2002 CP90 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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subroutine dipol_matrix(tau0,h,rho, dipol)
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!----------------------------------------------------------------------
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!questa subroutine calcola l'elemento di dipolo tra due stati, gli
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!stati sono dati da rho(r)=Psi_1(r)*Psi_2(r)
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!NB tutti gli stati sono reali
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use parameters, only: nsx, natx
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use ions_base, only: nsp, na, pmass
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use para_mod
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use grid_dimensions, only: nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr => nnrx
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use io_global, only: ionode
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use mp, only: mp_bcast
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implicit none
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#ifdef __PARA
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include 'mpif.h'
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#endif
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integer specie(100)!specie atomica da modificare
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integer i, j, k, ir, ia, is, ityp(natx), nat00, tp(3), isa
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integer ir1, ir2, ir3, ip1, ip2, ip3, ipn
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real(kind=8) tau0(3,natx), tau00(3,natx), rho(nnr)
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real(kind=8) h(3,3), l1, l2, l3, shift(3), maxr, minr, cm(3)
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real(kind=8) ll1, ll2, ll3, tot_m
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real(kind=8) rho_aux
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real(kind=8) dipol(3)!vettore di dipolo Int_R rho(r)r
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#ifdef __PARA
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integer ip, ierr, incr(nproc), displs(nproc)
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real(kind=8), allocatable:: rhow(:)
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#endif
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dipol(:)=0.d0
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l1 = h(1,1) + h(2,1) + h(3,1)
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l2 = h(1,2) + h(2,2) + h(3,2)
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l3 = h(1,3) + h(2,3) + h(3,3)
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ll1 = dsqrt(h(1,1)**2+h(1,2)**2+h(1,3)**2)
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ll2 = dsqrt(h(2,1)**2+h(2,2)**2+h(2,3)**2)
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ll3 = dsqrt(h(3,1)**2+h(3,2)**2+h(3,3)**2)
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nat00 = 0
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tot_m = 0.d0
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do i = 1,3
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cm(i) = 0.d0
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end do
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isa = 0
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do is = 1,nsp
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do ia = 1,na(is)
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tot_m = tot_m + pmass(is)
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nat00 = nat00 + 1
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isa = isa + 1
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do i = 1,3
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tau00(i,nat00) = tau0(i,isa)
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cm(i) = cm(i) + tau00(i,nat00)*pmass(is)
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end do
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ityp(nat00) = is
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end do
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end do
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do i = 1,3
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cm(i) = cm(i)/tot_m
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end do
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! to center the plot of the charge density at the center of the unit cell where also
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! the center of mass of the system is moved
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shift(1) = 0.5d0*l1 - cm(1)
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tp(1) = nint(shift(1)*dfloat(nr1)/ll1)
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shift(1) = 0.d0 !dfloat(tp(1))*ll1/dfloat(nr1)
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shift(2) = 0.5d0*l2 - cm(2)
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tp(2) = nint(shift(2)*dfloat(nr2)/ll2)
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shift(2) = 0.d0 !dfloat(tp(2))*ll2/dfloat(nr2)
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shift(3) = 0.5d0*l3 - cm(3)
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tp(3) = nint(shift(3)*dfloat(nr3)/ll3)
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shift(3) = 0.d0 !dfloat(tp(3))*ll3/dfloat(nr3)
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#ifdef __PARA
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if (me.eq.1) allocate(rhow(nr1x*nr2x*nr3x))
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do ip=1,nproc
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incr(ip) = dfftp%nnp * ( dfftp%npp(ip) )
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if (ip.eq.1) then
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displs(ip)=0
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else
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displs(ip)=displs(ip-1) + incr(ip)
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end if
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end do
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call mpi_barrier ( MPI_COMM_WORLD, ierr)
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call mpi_gatherv (rho, incr(me), MPI_REAL8, &
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& rhow,incr, displs, MPI_REAL8, &
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& 0, MPI_COMM_WORLD, ierr)
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if (ierr.ne.0) call errore('mpi_gatherv','ierr<>0',ierr)
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! in parallel execution, only the first nodes writes
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if (me.eq.1) then
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#endif
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maxr = 0.d0
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minr = 10.d0
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do ir3 = 1,nr3
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if ((ir3-tp(3)).le.0) then
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ip3 = (ir3-tp(3))+nr3
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else
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ip3 = (ir3-tp(3))
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end if
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do ir2 = 1,nr2
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if ((ir2-tp(2)).le.0) then
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ip2 = (ir2-tp(2))+nr2
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else
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ip2 = (ir2-tp(2))
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end if
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do ir1 = 1,nr1
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if ((ir1-tp(1)).le.0) then
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ip1 = (ir1-tp(1))+nr1
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else
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ip1 = (ir1-tp(1))
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end if
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ir = ir1 + (ir2-1)*nr1 + (ir3-1)*nr2*nr1
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ipn = ip1 + (ip2-1)*nr1 + (ip3-1)*nr2*nr1
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#ifdef __PARA
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rho_aux = rhow(ir) !rhow(ipn)
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#else
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rho_aux = rho(ir) !rho(ipn)
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#endif
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dipol(1)=dipol(1)+rho_aux*real(ir1)*ll1/real(nr1)
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dipol(2)=dipol(2)+rho_aux*real(ir2)*ll2/real(nr2)
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dipol(3)=dipol(3)+rho_aux*real(ir3)*ll3/real(nr3)
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end do
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end do
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end do
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#ifdef __PARA
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deallocate (rhow)
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#endif
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close(40)
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#ifdef __PARA
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end if
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#endif
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return
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end subroutine dipol_matrix
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