mirror of https://gitlab.com/QEF/q-e.git
Fixed a few misspells; final deallocation of a pointer, that may
either point to target or be allocated, removed while waiting for an idea on how to distiguish the two cases git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9011 c92efa57-630b-4861-b058-cf58834340f0
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@ -771,7 +771,7 @@ MODULE read_namelists_module
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CALL mp_bcast( nberrycyc, ionode_id )
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CALL mp_bcast( saverho, ionode_id )
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CALL mp_bcast( lecrpa, ionode_id )
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CALL mp_bcast( vdw_table_name, ionode_id )
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CALL mp_bcast( vdw_table_name,ionode_id )
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!
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RETURN
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!
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@ -115,8 +115,8 @@
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END SUBROUTINE gvect_init
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SUBROUTINE deallocate_gvect()
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! IF( ASSOCIATED( gl ) ) DEALLOCATE( gl )
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IF( ALLOCATED( gg ) ) DEALLOCATE( gg )
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IF( ASSOCIATED( gl ) ) DEALLOCATE( gl )
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IF( ALLOCATED( g ) ) DEALLOCATE( g )
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IF( ALLOCATED( mill_g ) ) DEALLOCATE( mill_g )
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IF( ALLOCATED( mill ) ) DEALLOCATE( mill )
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@ -280,7 +280,6 @@ CONTAINS
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allocate( total_rho(dfftp%nnr) )
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!! ---------------------------------------------------------------------------------------
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!! Add together the valence and core charge densities to get the total charge density
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total_rho = rho_valence(:,1) + rho_core(:)
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@ -292,7 +291,7 @@ CONTAINS
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#else
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!! -------------------------------------------------------------------------
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!! Here we calculate the gradient numerically in real spacee
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!! Here we calculate the gradient numerically in real space
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!! The Nneighbors variable is set above and gives the number of points in
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!! each direction to consider when taking the numerical derivatives.
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!! -------------------------------------------------------------------------
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@ -331,14 +330,14 @@ CONTAINS
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! ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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! Here we calculate the gradient numerically in real spacee
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! Here we calculate the gradient numerically in real space
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call numerical_gradient(full_rho, Nneighbors, gradient_rho, my_start_z, my_end_z)
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deallocate(full_rho)
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else
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! Here we calculate the gradient numerically in real spacee
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! Here we calculate the gradient numerically in real space
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call numerical_gradient(total_rho, Nneighbors, gradient_rho, my_start_z, my_end_z)
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end if
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@ -1215,7 +1214,6 @@ SUBROUTINE spline_interpolation (x, evaluation_points, values)
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values(i_grid, P_i) = a*y(lower_bound) + b*y(upper_bound) &
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+ (c*d2y_dx2(P_i,lower_bound) + d*d2y_dx2(P_i, upper_bound))
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end do
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end do
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@ -1523,7 +1521,6 @@ subroutine numerical_gradient(total_rho, gradient_rho)
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c_grho(:) =CMPLX(0.0_DP,0.0_DP)
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c_grho(nl(:)) = CMPLX (0.0_DP,1.0_DP) * tpiba * g(icar,:) * c_rho(nl(:))
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if (gamma_only) c_grho( nlm(:) ) = CONJG( c_grho( nl(:) ) )
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! back in real space
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CALL invfft ('Dense', c_grho, dfftp)
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gradient_rho(:,icar) = REAL( c_grho(:) )
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@ -1540,7 +1537,7 @@ end subroutine numerical_gradient
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!! use the PWSCF gradient routine but we need the derivative of the gradient at point j
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!! with respect to the density at point i for the potential (SOLER equation 13). This is
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!! difficult to do with the standard means of calculating the density gradient but trivial
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!! in the case of the numerical formula becuase the derivative of the gradient at point j
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!! in the case of the numerical formula because the derivative of the gradient at point j
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!! with respect to the density at point i is just whatever the coefficient is in the numerical
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!! derivative formula.
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@ -1763,7 +1760,6 @@ subroutine vdW_energy(thetas, vdW_xc_energy)
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complex(dp), allocatable :: u_vdw(:,:) !! temporary array holding u_alpha(k)
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vdW_xc_energy = 0.0D0
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allocate (u_vdW(dfftp%nnr,Nqs))
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u_vdW(:,:) = CMPLX(0.0_DP,0.0_DP)
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@ -1780,7 +1776,7 @@ subroutine vdW_energy(thetas, vdW_xc_energy)
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!! -------------------------------------------------------------------------------------------------
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!!
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!! Here we should use gstart,ngm but all the cases are handeld by conditionals inside the loop
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!! Here we should use gstart,ngm but all the cases are handled by conditionals inside the loop
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!!
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G_multiplier = 1.0D0
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if (gamma_only) G_multiplier = 2.0D0
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@ -1817,7 +1813,7 @@ subroutine vdW_energy(thetas, vdW_xc_energy)
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!! Apply scaling factors. The e2 comes from PWSCF's choice of units. This should be
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!! 0.5 * e2 * vdW_xc_energy * (2pi)^3/omega * (omega)^2, with the (2pi)^3/omega being
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!! the volume element for the integral (the volume of the reciprocal unit cell) and the
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!! 2 factors of omega beging used to cancel the factor of 1/omega PWSCF puts on forward
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!! 2 factors of omega being used to cancel the factor of 1/omega PWSCF puts on forward
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!! FFTs of the 2 theta factors. 1 omega cancels and the (2pi)^3 cancels because there should
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!! be a factor of 1/(2pi)^3 on the radial Fourier transform of phi that was left out to cancel
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!! with this factor.
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