mirror of https://gitlab.com/QEF/q-e.git
97 lines
2.5 KiB
Fortran
97 lines
2.5 KiB
Fortran
!-----------------------------------------
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subroutine rotate_wannier_gamma_bse( rot_u,a_in,a_out,ispin, itrasp)
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!----------------------------------------
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!
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! (GAMMA-ONLY CALCULATIONS) and rotate the wavefunctions
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! according to rot_u
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! only ispin states used (not implemented ye
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! ONLY -NORMCONSERVING
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USE kinds, ONLY : DP
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USE us
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USE wvfct, ONLY : g2kin, npwx, npw, nbndx,nbnd
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USE gvect
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USE basis
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USE klist
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USE constants, ONLY : e2, pi, tpi, fpi
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USE io_files, ONLY: nwordwfc
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USE cell_base, ONLY: at, alat, tpiba, omega, tpiba2
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use exciton
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USE io_global, ONLY : stdout
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implicit none
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INTEGER, INTENT(in) :: ispin!+1 or -1
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type(exc):: a_in, a_out
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REAL(kind=DP) :: rot_u(a_in%numb_v,a_in%numb_v)
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INTEGER, INTENT(in) :: itrasp!if 1 takes U^T
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REAL(kind=DP), ALLOCATABLE :: evc0(:,:),evc_re(:,:),evc_im(:,:)!reads wavefunctions here
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integer i,j,k,ig
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logical debug
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call start_clock('rotate_wannier_gamma_bse')
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debug=.false.
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allocate( evc0(npw,a_in%numb_v))
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allocate( evc_re(npw,a_in%numb_v))
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allocate( evc_im(npw,a_in%numb_v))
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if(debug) then
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write(stdout,*) 'rotate wannier #1'
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endif
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!now real part
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if(itrasp/=1) then
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evc0(1:a_in%npw,1:a_in%numb_v)=dble(a_in%a(1:a_in%npw,1:a_in%numb_v))
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call dgemm('N','N',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_re,npw)
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!now imaginary part
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evc0(1:a_in%npw,1:a_in%numb_v)=dimag(a_in%a(1:a_in%npw,1:a_in%numb_v))
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call dgemm('N','N',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_im,npw)
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else
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evc0(1:a_in%npw,1:a_in%numb_v)=dble(a_in%a(1:a_in%npw,1:a_in%numb_v))
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call dgemm('N','T',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_re,npw)
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!now imaginary part
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evc0(1:a_in%npw,1:a_in%numb_v)=dimag(a_in%a(1:a_in%npw,1:a_in%numb_v))
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call dgemm('N','T',npw,a_in%numb_v,a_in%numb_v,1.d0,evc0,npw,rot_u,a_in%numb_v,0.d0,evc_im,npw)
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endif
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! do i=1,nbnd
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! do ig=1,npw
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! evc(ig,i)=dcmplx(evc_re(ig,i),evc_im(ig,i))
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! enddo
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! enddo
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a_out%a(1:a_in%npw,1:a_in%numb_v)=dcmplx(evc_re(1:a_in%npw,1:a_in%numb_v),evc_im(1:a_in%npw,1:a_in%numb_v))
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!rotate
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! do i=1,nbnd
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! do j=1,nbnd
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! do ig=1,npw
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! evc(ig,i)=evc(ig,i)+rot_u(j,i)*evc0(ig,j)
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! enddo
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! enddo
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! enddo
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DEALLOCATE(evc0)
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deallocate(evc_re,evc_im)
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call stop_clock('rotate_wannier_gamma_bse')
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return
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end subroutine rotate_wannier_gamma_bse
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