From 78860ea5de8da244c7ecb9363f82fcab27b2043e Mon Sep 17 00:00:00 2001 From: ferretti Date: Thu, 25 May 2017 09:13:02 +0000 Subject: [PATCH] bug fixed: variable U_projection_type was muted by a non-init use of npw. Removed, interface of ortho_swfc modified git-svn-id: svn+ssh://qeforge.qe-forge.org/svnroot/q-e/trunk/espresso@13529 c92efa57-630b-4861-b058-cf58834340f0 --- PW/src/orthoatwfc.f90 | 12 ++++++------ XSpectra/src/orthoUatwfc_k.f90 | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/PW/src/orthoatwfc.f90 b/PW/src/orthoatwfc.f90 index e495f13..41c3665 100644 --- a/PW/src/orthoatwfc.f90 +++ b/PW/src/orthoatwfc.f90 @@ -92,7 +92,7 @@ SUBROUTINE orthoUwfc CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom) IF (orthogonalize_wfc) & - CALL ortho_swfc ( normalize_only, natomwfc, wfcatom, swfcatom ) + CALL ortho_swfc ( npw, normalize_only, natomwfc, wfcatom, swfcatom ) ! ! copy atomic wavefunctions with Hubbard U term only in wfcU ! save to unit iunhub @@ -162,7 +162,7 @@ SUBROUTINE orthoatwfc (orthogonalize_wfc) CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom) IF (orthogonalize_wfc) & - CALL ortho_swfc ( normalize_only, natomwfc, wfcatom, swfcatom ) + CALL ortho_swfc ( npw, normalize_only, natomwfc, wfcatom, swfcatom ) ! ! write S * atomic wfc to unit iunsat ! @@ -177,7 +177,7 @@ SUBROUTINE orthoatwfc (orthogonalize_wfc) END SUBROUTINE orthoatwfc ! !----------------------------------------------------------------------- -SUBROUTINE ortho_swfc ( normalize_only, m, wfc, swfc ) +SUBROUTINE ortho_swfc ( npw, normalize_only, m, wfc, swfc ) !----------------------------------------------------------------------- ! ! On input : wfc (npwx*npol,m) = \psi = a set of "m" (atomic) wavefcts @@ -188,13 +188,13 @@ SUBROUTINE ortho_swfc ( normalize_only, m, wfc, swfc ) ! wfc = currently unchanged ! USE kinds, ONLY : DP - USE wvfct, ONLY : npwx, npw + USE wvfct, ONLY : npwx USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE noncollin_module, ONLY : noncolin, npol IMPLICIT NONE ! - INTEGER, INTENT(in) :: m + INTEGER, INTENT(in) :: m, npw LOGICAL, INTENT(in) :: normalize_only COMPLEX(dp), INTENT(IN ) :: wfc (npwx*npol,m) COMPLEX(dp), INTENT(INOUT) :: swfc(npwx*npol,m) @@ -267,7 +267,7 @@ SUBROUTINE ortho_swfc ( normalize_only, m, wfc, swfc ) CALL zcopy (m, work, 1, swfc (i, 1), npwx) END IF ENDDO - + DEALLOCATE (overlap) DEALLOCATE (work) DEALLOCATE (e) diff --git a/XSpectra/src/orthoUatwfc_k.f90 b/XSpectra/src/orthoUatwfc_k.f90 index 3cbc59e..ebbdebe 100644 --- a/XSpectra/src/orthoUatwfc_k.f90 +++ b/XSpectra/src/orthoUatwfc_k.f90 @@ -89,7 +89,7 @@ SUBROUTINE orthoUwfc_k(ik) CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom) IF (orthogonalize_wfc) & - CALL ortho_swfc ( normalize_only, natomwfc, wfcatom, swfcatom ) + CALL ortho_swfc ( npw, normalize_only, natomwfc, wfcatom, swfcatom ) ! CALL copy_U_wfc (swfcatom) ! -- 2.10.1