mirror of https://gitlab.com/QEF/q-e.git
pw2wannier90: Move utility_compute_u_kb inside module, enable bec calculation.
This is needed to have optional argument.
This commit is contained in:
Jae-Mo Lihm
parent
b2513cfbfc
commit
21b916c3a3
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@ -90,6 +90,131 @@ module wannier
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logical :: old_spinor_proj ! for compatability for nnkp files prior to W90v2.0
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integer,allocatable :: rir(:,:)
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logical,allocatable :: zerophase(:,:)
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!
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CONTAINS
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!
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!----------------------------------------------------------------------------
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SUBROUTINE utility_compute_u_kb(ik, i_b, evc_kb, becp_kb)
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!-------------------------------------------------------------------------
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!!
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!! For a given k point ik and b vector i_b, compute |u_{n, k+b}>.
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!! Optionally compute becp for k+b (for USPP case).
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!!
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!! Uses pre-computed information about b vector: kpb, zerophase, and ig_.
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!!
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!! TODO: Better name for evc_b
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!!
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!-------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE fft_base, ONLY : dffts
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USE fft_interfaces, ONLY : fwfft, invfft
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USE io_files, ONLY : nwordwfc, iunwfc
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USE wvfct, ONLY : nbnd, npwx
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USE wavefunctions, ONLY : psic
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USE klist, ONLY : xk, ngk, igk_k
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USE noncollin_module,ONLY : npol
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USE becmod, ONLY : bec_type, calbec
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USE uspp, ONLY : vkb
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: ik
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!! Index of the k point
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INTEGER, INTENT(IN) :: i_b
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!! Index of the b vector
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COMPLEX(DP), INTENT(OUT) :: evc_kb(npol*npwx, nbnd)
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!! Wavefunction u_{n,k+b}, with the G-vector ordering at k.
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TYPE(bec_type), OPTIONAL, INTENT(INOUT) :: becp_kb
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!! Optional. Product of beta functions with |psi_k+b>
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!
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INTEGER :: ikp_b
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!! Index of k+b
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INTEGER :: npw
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!! Number of plane waves at k
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INTEGER :: npw_b
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!! Number of plane waves at k+b
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INTEGER :: istart
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!! Starting G vector index
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INTEGER :: iend
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!! Ending G vector index
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INTEGER :: ipol
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!! Polarization index
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INTEGER :: n
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!! Band index
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!
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COMPLEX(DP), ALLOCATABLE :: phase(:)
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!! Temporary storage for phase e&{i * G_kpb * r}
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COMPLEX(DP), ALLOCATABLE :: evc_b(:, :)
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!! Temporary storage for wavefunction at k+b
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!
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ALLOCATE(phase(dffts%nnr))
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ALLOCATE(evc_b(npol*npwx, nbnd))
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!
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evc_kb = (0.0_DP, 0.0_DP)
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!
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npw = ngk(ik)
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ikp_b = kpb(ik, i_b)
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npw_b = ngk(ikp_b)
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!
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CALL davcio(evc_b, 2*nwordwfc, iunwfc, ikp_b + ikstart - 1, -1)
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!
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! Compute the phase e^{i * g_kpb * r} if phase is not 1.
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! Computed phase is used inside the loop over bands.
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!
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IF (.NOT. zerophase(ik, i_b)) THEN
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phase(:) = (0.0_DP, 0.0_DP)
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IF (ig_(ik, i_b) > 0) phase( dffts%nl(ig_(ik, i_b)) ) = (1.0_DP, 0.0_DP)
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CALL invfft('Wave', phase, dffts)
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ENDIF
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!
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! Loop over bands
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!
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DO n = 1, nbnd
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IF (excluded_band(n)) CYCLE
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!
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DO ipol = 1, npol
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psic = (0.0_DP, 0.0_DP)
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!
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! Copy evc_b to psic using the G-vector ordering at k+b.
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!
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istart = 1 + (ipol-1) * npwx
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iend = istart + npw_b - 1
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psic(dffts%nl( igk_k(1:npw_b, ikp_b) )) = evc_b(istart:iend, n)
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!
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! Multiply e^{i * g_kpb * r} phase if necessary.
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!
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IF (.NOT. zerophase(ik, i_b)) THEN
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CALL invfft('Wave', psic, dffts)
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psic(1:dffts%nnr) = psic(1:dffts%nnr) * CONJG(phase(1:dffts%nnr))
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CALL fwfft('Wave', psic, dffts)
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ENDIF
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!
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! Save |u_{n, k+b}> in evc_kb using the G-vector ordering at k.
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!
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istart = 1 + (ipol-1) * npwx
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iend = istart + npw - 1
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evc_kb(istart:iend, n) = psic(dffts%nl( igk_k(1:npw, ik) ))
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!
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ENDDO ! npol
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ENDDO ! nbnd
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!
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IF (PRESENT(becp_kb)) THEN
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!
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! Compute the product of beta functions with |psi_k+b>
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!
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CALL init_us_2(npw_b, igk_k(1, ikp_b), xk(1, ikp_b), vkb)
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CALL calbec(npw_b, vkb, evc_b, becp_kb)
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!
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ENDIF
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!
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DEALLOCATE(phase)
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DEALLOCATE(evc_b)
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!
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!----------------------------------------------------------------------------
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END SUBROUTINE utility_compute_u_kb
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!----------------------------------------------------------------------------
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!
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end module wannier
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!
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@ -5497,112 +5622,3 @@ SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial)
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DEALLOCATE (bes, func_r, r, rij, aux )
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RETURN
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END SUBROUTINE radialpart
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!----------------------------------------------------------------------------
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SUBROUTINE utility_compute_u_kb(ik, i_b, evc_kb)
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!-------------------------------------------------------------------------
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!!
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!! For a given k point ik and b vector i_b, compute |u_{n, k+b}>.
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!!
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!! Uses pre-computed information about b vector: kpb, zerophase, and ig_.
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!!
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!-------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE fft_base, ONLY : dffts
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USE fft_interfaces, ONLY : fwfft, invfft
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USE io_files, ONLY : nwordwfc, iunwfc
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USE wvfct, ONLY : nbnd, npwx
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USE wavefunctions, ONLY : psic
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USE klist, ONLY : ngk, igk_k
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USE noncollin_module,ONLY : npol
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USE wannier, ONLY : ikstart, zerophase, excluded_band, kpb, ig_
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: ik
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!! Index of the k point
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INTEGER, INTENT(IN) :: i_b
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!! Index of the b vector
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COMPLEX(DP), INTENT(OUT) :: evc_kb(npol*npwx, nbnd)
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!! Wavefunction u_{n,k+b}, with the G-vector ordering at k.
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!
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INTEGER :: ikp_b
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!! Index of k+b
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INTEGER :: npw
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!! Number of plane waves at k
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INTEGER :: npw_b
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!! Number of plane waves at k+b
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INTEGER :: istart
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!! Starting G vector index
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INTEGER :: iend
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!! Ending G vector index
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INTEGER :: ipol
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!! Polarization index
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INTEGER :: n
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!! Band index
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!
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COMPLEX(DP), ALLOCATABLE :: phase(:)
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!! Temporary storage for phase e&{i * G_kpb * r}
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COMPLEX(DP), ALLOCATABLE :: evc_b(:, :)
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!! Temporary storage for wavefunction at k+b
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!
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ALLOCATE(phase(dffts%nnr))
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ALLOCATE(evc_b(npol*npwx, nbnd))
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!
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evc_kb = (0.0_DP, 0.0_DP)
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!
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npw = ngk(ik)
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ikp_b = kpb(ik, i_b)
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npw_b = ngk(ikp_b)
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!
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CALL davcio(evc_b, 2*nwordwfc, iunwfc, ikp_b + ikstart - 1, -1)
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!
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! Compute the phase e^{i * g_kpb * r} if phase is not 1.
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! Computed phase is used inside the loop over bands.
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!
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IF (.NOT. zerophase(ik, i_b)) THEN
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phase(:) = (0.0_DP, 0.0_DP)
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IF (ig_(ik, i_b) > 0) phase( dffts%nl(ig_(ik, i_b)) ) = (1.0_DP, 0.0_DP)
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CALL invfft('Wave', phase, dffts)
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ENDIF
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!
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! Loop over bands
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!
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DO n = 1, nbnd
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IF (excluded_band(n)) CYCLE
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!
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DO ipol = 1, npol
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psic = (0.0_DP, 0.0_DP)
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!
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! Copy evc_b to psic using the G-vector ordering at k+b.
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!
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istart = 1 + (ipol-1) * npwx
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iend = istart + npw_b - 1
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psic(dffts%nl( igk_k(1:npw_b, ikp_b) )) = evc_b(istart:iend, n)
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!
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! Multiply e^{i * g_kpb * r} phase if necessary.
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!
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IF (.NOT. zerophase(ik, i_b)) THEN
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CALL invfft('Wave', psic, dffts)
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psic(1:dffts%nnr) = psic(1:dffts%nnr) * CONJG(phase(1:dffts%nnr))
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CALL fwfft('Wave', psic, dffts)
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ENDIF
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!
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! Save |u_{n, k+b}> in evc_kb using the G-vector ordering at k.
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!
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istart = 1 + (ipol-1) * npwx
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iend = istart + npw - 1
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evc_kb(istart:iend, n) = psic(dffts%nl( igk_k(1:npw, ik) ))
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!
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ENDDO ! npol
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ENDDO ! nbnd
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!
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DEALLOCATE(phase)
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DEALLOCATE(evc_b)
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!
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!----------------------------------------------------------------------------
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END SUBROUTINE utility_compute_u_kb
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!----------------------------------------------------------------------------
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