Commit e9a01df9 authored by Stefano de Gironcoli's avatar Stefano de Gironcoli
Browse files

clean-up of paro_flag variable. if needed it can be reintroduced later.

parent 12d62858
......@@ -16,7 +16,6 @@ PROGRAM cb_paro_gamma_main
INTEGER, PARAMETER :: npol=1
INTEGER :: notconv, avg_iter, ig
INTEGER :: max_paro_iter = 100 !default of QE
INTEGER :: paro_flag = 1 ! type of ParO algorithm 0=original, 1=modified
LOGICAL :: overlap = .FALSE. , lrot =.FALSE. , lscf = .TRUE. ! lscf is true for scf calc
! additional local variables
REAL(dp) :: ref=0.d0
......@@ -87,7 +86,7 @@ PROGRAM cb_paro_gamma_main
!in QE iter and ntry would be used here to determine the lrot, which would call rotate_wfc.
CALL paro(cb_h_psi, cb_s_psi, cb_hs_1psi, cb_g_1psi, overlap, &
npwx, npw, nbnd, evc, eig, btype, ethr, notconv, nhpsi, paro_flag)
npwx, npw, nbnd, evc, eig, btype, ethr, notconv, nhpsi)
! CALL rotate_wfc_gamma(cb_h_psi, cb_s_psi, &
! npwx, npw, nbnd, nbnd, evc, overlap, evc, eig )
......
......@@ -40,7 +40,7 @@
!
!-------------------------------------------------------------------------------
SUBROUTINE paro( h_psi, s_psi, hs_1psi, g_1psi, overlap, npwx, npw, nbnd, &
evc, eig, btype, ethr, notconv, nhpsi, paro_flag )
evc, eig, btype, ethr, notconv, nhpsi )
!-------------------------------------------------------------------------------
!paro_flag = 1: modified parallel orbital-updating method
......@@ -59,7 +59,7 @@ SUBROUTINE paro( h_psi, s_psi, hs_1psi, g_1psi, overlap, npwx, npw, nbnd, &
REAL(DP), INTENT(INOUT) :: eig(nbnd)
INTEGER, INTENT(IN) :: btype(nbnd)
INTEGER, INTENT(OUT) :: notconv, nhpsi
INTEGER, INTENT(IN) :: paro_flag
! INTEGER, INTENT(IN) :: paro_flag
! local variables (used in the call to cegterg )
INTEGER, PARAMETER :: npol=1
......@@ -86,8 +86,8 @@ SUBROUTINE paro( h_psi, s_psi, hs_1psi, g_1psi, overlap, npwx, npw, nbnd, &
nhpsi = 0
paro_ntr = 20
!
write (6,*) ' paro_flag = ', paro_flag
if (paro_flag /= 1) WRITE(stdout,*) 'wrong setting of paro_flag!! '
! write (6,*) ' paro_flag = ', paro_flag
! if (paro_flag /= 1) WRITE(stdout,*) 'wrong setting of paro_flag!! '
ALLOCATE ( psi2(npwx,2*nbnd), ew(2*nbnd), conv(nbnd) )
......
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