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pw2wannier90: Cleanup SCDM

This commit is contained in:
Jae-Mo Lihm 2021-05-01 12:19:53 +09:00
parent c824589e20
commit e77f20633e
1 changed files with 18 additions and 19 deletions
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35
PP/src/pw2wannier90.f90
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@ -3772,18 +3772,16 @@ SUBROUTINE compute_amn_with_scdm
USE mp_pools, ONLY : intra_pool_comm, inter_pool_comm, my_pool_id, &
me_pool, root_pool
USE wvfct, ONLY : nbnd, et, npwx
USE gvecw, ONLY : gcutw
USE control_flags, ONLY : gamma_only
USE wavefunctions, ONLY : evc, psic, psic_nc
USE io_files, ONLY : nwordwfc, iunwfc
USE wannier
USE klist, ONLY : nkstot, xk, ngk, igk_k, nks
USE gvect, ONLY : g, ngm, mill
USE gvect, ONLY : g, mill
USE fft_base, ONLY : dffts
USE scatter_mod, ONLY : gather_grid
USE fft_interfaces, ONLY : invfft
USE noncollin_module,ONLY : noncolin, npol
USE fft_types, ONLY : fft_index_to_3d
USE cell_base, ONLY : at
USE ions_base, ONLY : ntyp => nsp, tau
USE uspp, ONLY : okvan
@ -3791,23 +3789,25 @@ SUBROUTINE compute_amn_with_scdm
!
IMPLICIT NONE
!
LOGICAL :: offrange
COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc(:,:), psi_gamma(:,:), &
qr_tau(:), cwork(:), cwork2(:), Umat(:,:), VTmat(:,:), Amat(:,:) ! vv: complex arrays for the SVD factorization
COMPLEX(DP), ALLOCATABLE :: phase_g(:,:) ! jml
REAL(DP), ALLOCATABLE :: rwork(:), rwork2(:), singval(:), rpos(:,:) ! vv: Real array for the QR factorization and SVD
INTEGER :: ik, npw, ibnd, iw, nrtot, info, lcwork, locibnd, ib, gamma_idx, &
minmn, minmn2, ig, ipool_gamma, ik_gamma_loc, i, j, k, ik_g_w90, &
nxxs, count_piv_spin_up
REAL(DP):: norm_psi, focc, arg, tpi_r_dot_g, xk_cry(3), rpos_cart(3)
COMPLEX(DP) :: tmp_cwork(2)
COMPLEX(DP) :: nowfc_tmp
INTEGER, ALLOCATABLE :: piv(:)
!! vv: Pivot array in the QR factorization
INTEGER, ALLOCATABLE :: piv_pos(:)
!! Position of the pivot points
INTEGER, ALLOCATABLE :: piv_spin(:)
!! Spin index of the pivot points. 1 for spin up, 2 for spin down.
COMPLEX(DP) :: tmp_cwork(2)
COMPLEX(DP) :: nowfc_tmp ! jml
REAL(DP):: norm_psi, focc, arg, tpi_r_dot_g, xk_cry(3), rpos_cart(3)
INTEGER :: ik, npw, ibnd, iw, nrtot, info, lcwork, locibnd, &
ib, gamma_idx, minmn, minmn2, maxmn2, &
ig, ipool_gamma, ik_gamma_loc, i, j, k, ik_g_w90, nxxs, count_piv_spin_up ! jml
REAL(DP), ALLOCATABLE :: rwork(:), rwork2(:), singval(:), rpos(:,:)
!! vv: Real array for the QR factorization and SVD
COMPLEX(DP), ALLOCATABLE :: phase(:), nowfc(:,:), psi_gamma(:,:), &
qr_tau(:), cwork(:), Umat(:,:), VTmat(:,:), Amat(:,:)
!! vv: complex arrays for the SVD factorization
COMPLEX(DP), ALLOCATABLE :: phase_g(:,:)
!! exp(iGr) phase for pivot positions. Used for slow Fourier transformation.
COMPLEX(DP), ALLOCATABLE :: psic_all(:, :)
!
INTEGER, EXTERNAL :: global_kpoint_index
@ -3845,13 +3845,12 @@ SUBROUTINE compute_amn_with_scdm
ALLOCATE(rwork(2*npol*nrtot))
piv(:) = 0
rwork(:) = 0.0_DP
!
ALLOCATE(nowfc(n_wannier,num_bands))
ALLOCATE(psi_gamma(npol*nrtot,num_bands))
minmn2 = MIN(num_bands,n_wannier)
maxmn2 = MAX(num_bands,n_wannier)
ALLOCATE(rwork2(5*minmn2))
!
ALLOCATE(piv_pos(n_wannier))
ALLOCATE(piv_spin(n_wannier))
ALLOCATE(rpos(3, n_wannier))
@ -4105,7 +4104,7 @@ SUBROUTINE compute_amn_with_scdm
! spin collinear
nowfc_tmp = SUM( evc(1:npw, ibnd) * phase_g(1:npw, iw) )
ENDIF
nowfc(iw,locibnd) = nowfc_tmp * phase(iw) * focc / norm_psi
nowfc(iw, locibnd) = nowfc_tmp * phase(iw) * focc / norm_psi
ENDDO
!
ENDDO