Commit 0f789e02 authored by dalcorso's avatar dalcorso

Clean up.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5137 c92efa57-630b-4861-b058-cf58834340f0
parent 614e4fd6
!
! Copyright (C) 20012008 Quantum-ESPRESSO group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......@@ -51,9 +51,6 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
! divide among processors the sum
! auxiliary variable for counting
real(DP) :: w
! the weight of the k point
complex(DP), allocatable :: dbecq (:,:)
! the change of becq
......@@ -62,7 +59,6 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
call start_clock ('addusdbec')
allocate (dbecq( nkb, nbnd))
w = 0.5d0 * wgt * omega
if (lgamma) then
ikk = ik
else
......@@ -92,14 +88,14 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
ikb = ijkb0 + ih
do ibnd = startb, lastb
dbecsum (ijh, na) = dbecsum (ijh, na) + &
w * ( CONJG(becp1(ikb,ibnd,ik)) * dbecq(ikb,ibnd) )
wgt * ( CONJG(becp1(ikb,ibnd,ik)) * dbecq(ikb,ibnd) )
enddo
ijh = ijh + 1
do jh = ih + 1, nh (nt)
jkb = ijkb0 + jh
do ibnd = startb, lastb
dbecsum (ijh, na) = dbecsum (ijh, na) + &
w * ( CONJG(becp1(ikb,ibnd,ik)) * dbecq(jkb,ibnd) + &
wgt*( CONJG(becp1(ikb,ibnd,ik)) * dbecq(jkb,ibnd) + &
CONJG(becp1(jkb,ibnd,ik)) * dbecq(ikb,ibnd) )
enddo
ijh = ijh + 1
......
......@@ -53,9 +53,6 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
! divide among processors the sum
! auxiliary variable for counting
real(DP) :: w
! the weight of the k point
complex(DP), allocatable :: dbecq_nc(:,:,:)
! the change of becq
......@@ -63,7 +60,6 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
call start_clock ('addusdbec_nc')
allocate (dbecq_nc( nkb,npol, nbnd))
w = 0.5d0 * wgt * omega
if (lgamma) then
ikk = ik
else
......@@ -95,7 +91,7 @@ subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc)
DO is2=1,npol
ijs=ijs+1
dbecsum_nc(ih,jh,na,ijs)=dbecsum_nc(ih,jh,na,ijs)+&
w*CONJG(becp1_nc(ikb,is1,ibnd,ik)) &
wgt*CONJG(becp1_nc(ikb,is1,ibnd,ik)) &
*dbecq_nc(jkb,is2,ibnd)
ENDDO
ENDDO
......
......@@ -78,7 +78,7 @@ subroutine incdrhoscf (drhoscf, weight, ik, dbecsum)
enddo
call addusdbec (ik, wgt, dpsi, dbecsum)
call addusdbec (ik, weight, dpsi, dbecsum)
deallocate (psi)
deallocate (dpsic)
......
......@@ -94,7 +94,7 @@ subroutine incdrhoscf_nc (drhoscf, weight, ik, dbecsum)
enddo
call addusdbec_nc (ik, wgt, dpsi, dbecsum)
call addusdbec_nc (ik, weight, dpsi, dbecsum)
deallocate (psi)
deallocate (dpsic)
......
......@@ -118,7 +118,7 @@ subroutine incdrhous (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, &
enddo
enddo
call addusdbec (ik, wgt, dpsi, dbecsum)
call addusdbec (ik, weight, dpsi, dbecsum)
deallocate (ps1)
deallocate (dpsir)
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment