mirror of https://gitlab.com/QEF/q-e.git
- Bug fix for a subtle error.
Exchange and Correlation potential was not initialized when condition (arhox.gt.1.d-30) was not satisfied. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6852 c92efa57-630b-4861-b058-cf58834340f0
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@ -172,9 +172,9 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
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!
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REAL(DP), ALLOCATABLE :: forceh(:,:)
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!
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!
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etot_out = 0.D0
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enow = 1.D9
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stress = 0.0D0
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!
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tfirst = .TRUE.
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tlast = .FALSE.
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@ -551,14 +551,13 @@ subroutine dqvan2b(ngy,iv,jv,is,ylm,dylm,dqg,dqrad,qradb)
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real(DP), intent(in) :: qradb( ngb, nbetam*(nbetam+1)/2, lmaxq, nsp )
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integer :: ivs, jvs, ijvs, ivl, jvl, i, ii, ij, l, lp, ig
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complex(DP) :: sig, z1, z2
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complex(DP) :: sig, z1, z2, zfac
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!
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!
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! iv = 1..8 s_1 p_x1 p_z1 p_y1 s_2 p_x2 p_z2 p_y2
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! ivs = 1..4 s_1 s_2 p_1 p_2
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! ivl = 1..4 s p_x p_z p_y
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!
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ivs=indv(iv,is)
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jvs=indv(jv,is)
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!
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@ -617,9 +616,9 @@ subroutine dqvan2b(ngy,iv,jv,is,ylm,dylm,dqg,dqrad,qradb)
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do ij=1,3
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do ii=1,3
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do ig=1,ngy
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dqg(ig,ii,ij) = dqg(ig,ii,ij) + sig * &
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& ( ylm(ig,lp) * dqrad(ig,ijvs,l,is,ii,ij) - &
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& dylm(ig,lp,ii,ij) * qradb(ig,ijvs,l,is) ) ! SEGNO
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zfac = ylm(ig,lp) * dqrad(ig,ijvs,l,is,ii,ij)
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zfac = zfac - dylm(ig,lp,ii,ij) * qradb(ig,ijvs,l,is)
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dqg(ig,ii,ij) = dqg(ig,ii,ij) + sig * zfac
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end do
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end do
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end do
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@ -712,4 +711,3 @@ SUBROUTINE print_lambda_x( lambda, n, nshow, ccc, iunit )
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3380 FORMAT(9f8.4)
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RETURN
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END SUBROUTINE print_lambda_x
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@ -149,7 +149,7 @@
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end do
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end do
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!
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dxc = dxc * omega / ( nr1*nr2*nr3 )
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dxc = dxc * omega / DBLE( nr1*nr2*nr3 )
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!
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call mp_sum ( dxc, intra_image_comm )
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!
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@ -426,6 +426,8 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
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CALL xc( arhox, ex, ec, vx(1), vc(1) )
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v(ir,nspin) = e2 * (vx(1) + vc(1) )
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etxc = etxc + e2 * (ex + ec) * rhox
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else
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v(ir,nspin) = 0.0D0
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endif
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enddo
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!$omp end parallel do
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@ -454,6 +456,10 @@ subroutine exch_corr_wrapper(nnr, nspin, grhor, rhor, etxc, v, h)
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v(ir,is) = e2 * (vx(is) + vc(is) )
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enddo
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etxc = etxc + e2 * (ex + ec) * rhox
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else
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do is = 1, nspin
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v(ir,is) = 0.0D0
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end do
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endif
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enddo
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endif
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@ -60,7 +60,7 @@
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!
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IF( nproc_image > 1 ) THEN
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nhx = nh( is ) * na( is )
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IF( MOD( nhx, 2 ) /= 0 ) nhx = nhx + 1
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IF( MOD( nhx, 2 ) == 0 ) nhx = nhx + 1
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ALLOCATE( becps( nhx, n ) )
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becps = 0.0d0
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END IF
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@ -727,25 +727,20 @@
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! local variables
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integer :: is, ia, i , iv
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!
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!
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call start_clock( 'calbec' )
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!
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call nlsm1( n, nspmn, nspmx, eigr, c, bec )
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!
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if ( iprsta > 2 ) then
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WRITE( stdout,*)
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do is=1,nspmx
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if(nspmx.gt.1) then
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WRITE( stdout,'(33x,a,i4)') ' calbec: bec (is)',is
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WRITE( stdout,'(8f9.4)') &
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& ((bec(ish(is)+(iv-1)*na(is)+1,i),iv=1,nh(is)),i=1,n)
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else
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do ia=1,na(is)
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WRITE( stdout,'(33x,a,i4)') ' calbec: bec (is)',is
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do ia=1,na(is)
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WRITE( stdout,'(33x,a,i4)') ' calbec: bec (ia)',ia
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WRITE( stdout,'(8f9.4)') &
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& ((bec(ish(is)+(iv-1)*na(is)+ia,i),iv=1,nh(is)),i=1,n)
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end do
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end if
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end do
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end do
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endif
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call stop_clock( 'calbec' )
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@ -539,8 +539,9 @@
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INTEGER :: k, ig
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DO k = 1, 6
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DO ig = 1, ngm
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!$omp parallel do default(shared), private(k)
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DO ig = 1, ngm
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DO k = 1, 6
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gagb( k, ig ) = gx( alpha( k ), ig ) * gx( beta( k ), ig ) * tpiba2
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END DO
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END DO
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