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pw2wannier90: Print pivot positions for SCDM

This commit is contained in:
Jae-Mo Lihm 2021-05-01 11:43:35 +09:00
parent 9a9557f643
commit 5ccf2b2b3f
1 changed files with 10 additions and 1 deletions
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11
PP/src/pw2wannier90.f90
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@ -3803,7 +3803,7 @@ SUBROUTINE compute_amn_with_scdm
INTEGER, ALLOCATABLE :: piv(:) ! vv: Pivot array in the QR factorization
COMPLEX(DP) :: tmp_cwork(2)
COMPLEX(DP) :: nowfc_tmp ! jml
REAL(DP):: norm_psi, focc, arg, tpi_r_dot_g, xk_cry(3)
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 ! jml
@ -3964,6 +3964,15 @@ SUBROUTINE compute_amn_with_scdm
rpos(:, iw) = rpos(:, iw) - ANINT(rpos(:, iw))
ENDDO
!
WRITE(stdout, '(a,i8)') ' Number of pivot points: ', n_wannier
WRITE(stdout, '(a)') ' Pivot point positions (alat units):'
DO iw = 1, n_wannier
rpos_cart(:) = rpos(:, iw)
CALL cryst_to_cart(1, rpos_cart, at, +1)
WRITE(stdout, '(I8,3F12.6)') iw, rpos_cart
ENDDO
WRITE(stdout, *)
!
WRITE(stdout, '(a,i8)') ' Number of local k points = ', nks
!
DO ik = 1, nks