mirror of https://gitlab.com/QEF/q-e.git
Removed references to nonexistent routines or variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1057 c92efa57-630b-4861-b058-cf58834340f0
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giannozz
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f33db471a1
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1e3a9209e3
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@ -3274,8 +3274,8 @@
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! on the box grid . On output, f is overwritten
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!
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use fft_scalar, only: cfft3d
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complex(kind=8) f(nr1bx*nr2bx*nr3bx)
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integer nr1b,nr2b,nr3b,nr1bx,nr2bx,nr3bx,irb3
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complex(kind=8) f(nr1bx*nr2bx*nr3bx)
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! in a parallel execution, not all processors calls this routine
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! then we should avoid clocks, otherwise the program hangs in print_clock
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@ -9080,11 +9080,10 @@ end function pseudo_type
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& rhog(ng,nspin), sfac(ngs,nsp)
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!
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integer irb(3,natx,nsx), iss, isup, isdw, ig, ir,i,j,k,is, ia
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real(kind=8) fion1(3,natx,nsx), vave, ebac, wz, eh, SSUM
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complex(kind=8) fp, fm, ci, CSUM
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real(kind=8) fion1(3,natx,nsx), vave, ebac, wz, eh
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complex(kind=8) fp, fm, ci
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complex(kind=8), pointer:: v(:), vs(:)
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complex(kind=8), allocatable:: rhotmp(:), vtemp(:), drhotmp(:,:,:)
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external SSUM, CSUM
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! Makov Payne Variables
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!
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@ -9174,7 +9173,7 @@ end function pseudo_type
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end do
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end do
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!
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epseu=wz*real(CSUM(ngs,vtemp,1))
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epseu=wz*real(SUM(vtemp(1:ngs)))
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if (ng0.eq.2) epseu=epseu-vtemp(1)
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#ifdef __PARA
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call reduce(1,epseu)
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@ -9198,7 +9197,7 @@ end function pseudo_type
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vtemp(ig)=conjg(rhotmp(ig))*rhotmp(ig)/g(ig)
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end do
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!
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eh=real(CSUM(ng,vtemp,1))*wz*0.5*fpi/tpiba2
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eh=real(SUM(vtemp(1:ng)))*wz*0.5*fpi/tpiba2
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#ifdef __PARA
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call reduce(1,eh)
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#endif
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@ -9234,7 +9233,7 @@ end function pseudo_type
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! ===================================================================
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! fourier transform of total density to r-space (dense grid)
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! -------------------------------------------------------------------
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call zero(2*nnr,v)
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v(:) = (0.d0, 0.d0)
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do ig=1,ng
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v(nm(ig))=conjg(rhotmp(ig))
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v(np(ig))=rhotmp(ig)
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@ -9271,7 +9270,7 @@ end function pseudo_type
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! that the electron density is assumed to be positive.
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!
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end if
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! END of Makov-Payne corrections, writen by Filippo
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! END of Makov-Payne corrections, written by Filippo
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!
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!
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! ===================================================================
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@ -9346,7 +9345,7 @@ end function pseudo_type
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! ===================================================================
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! fourier transform of total potential to r-space (dense grid)
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! -------------------------------------------------------------------
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call zero(2*nnr,v)
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v(:) = (0.d0, 0.d0)
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if(nspin.eq.1) then
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iss=1
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do ig=1,ng
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@ -9364,7 +9363,7 @@ end function pseudo_type
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!
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! calculation of average potential
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!
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vave=SSUM(nnr,rhor(1,iss),1)/dfloat(nr1*nr2*nr3)
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vave=SUM(rhor(1:nnr,iss))/dfloat(nr1*nr2*nr3)
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else
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isup=1
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isdw=2
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@ -9383,7 +9382,7 @@ end function pseudo_type
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!
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! calculation of average potential
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!
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vave=(SSUM(nnr,rhor(1,isup),1)+SSUM(nnr,rhor(1,isdw),1)) &
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vave=(SUM(rhor(1:nnr,isup))+SUM(rhor(1:nnr,isdw))) &
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& /2.0/dfloat(nr1*nr2*nr3)
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endif
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#ifdef __PARA
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@ -9392,7 +9391,7 @@ end function pseudo_type
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! ===================================================================
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! fourier transform of total potential to r-space (smooth grid)
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! -------------------------------------------------------------------
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call zero(2*nnrsx,vs)
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vs (:) = (0.d0, 0.d0)
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if(nspin.eq.1)then
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iss=1
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do ig=1,ngs
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@ -9508,21 +9507,20 @@ end function pseudo_type
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#endif
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use gvec
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! use parm
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use grid_dimensions, only : nr1, nr2, nr3, nnr=> nnrx
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use cell_base, only : a1, a2, a3
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use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr=> nnrx
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use cell_base, only : a1, a2, a3, omega
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use elct
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!
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parameter (debye=1./0.39344,angs=1./0.52917726)
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implicit none
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real(kind=8), parameter :: debye=1./0.39344, angs=1./0.52917726
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!
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real(kind=8) dipole,quadrupole,mu(3),quad(6)
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real(kind=8) ax,ay,az,XG0,YG0,ZG0,X,Y,Z,D,s,rzero,x0,y0,z0
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real(kind=8) en1,en2
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real(kind=8) en1,en2, pass1, pass2, pass3
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real(kind=8) rhortot(nnr)
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! real(kind=8), allocatable:: x(:),y(:),z(:)
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real(kind=8), allocatable:: dip(:)
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integer (kind=4) ix,ir
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!
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external SSUM
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integer (kind=4) ix,ir, i, j, k
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!
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allocate(dip(nnr))
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@ -9545,7 +9543,12 @@ end function pseudo_type
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do ix=1,3
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ir=1
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!
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do k=n3me(me)+1,n3me(me)+npp(me)!!!!!!!!!!!!!!!!!!!!!!111,nr3
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#ifdef __PARA
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! do k=n3me(me)+1,n3me(me)+npp(me) ! original
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do k=dfftp%ipp(me)+1, dfftp%ipp(me) + npp(me)
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#else
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do k=1,nr3
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#endif
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do j=1,nr2x
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do i=1,nr1x
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X=XG0+(i-1)*pass1
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@ -9560,7 +9563,7 @@ end function pseudo_type
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end do
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end do
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!
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mu(ix)=ssum(nnr,dip(1),1)
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mu(ix)=sum(dip(1:nnr))
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!
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end do !!!!!!! ix
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!
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@ -9591,7 +9594,12 @@ end function pseudo_type
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do ix=1,6
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!
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ir=1
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do k=n3me(me)+1,n3me(me)+npp(me)
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#ifdef __PARA
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! do k=n3me(me)+1,n3me(me)+npp(me) ! original
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do k=dfftp%ipp(me)+1, dfftp%ipp(me) + npp(me)
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#else
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do k=1,nr3
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#endif
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do j=1,nr2x
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do i=1,nr1x
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!
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@ -9599,19 +9607,12 @@ end function pseudo_type
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Y=YG0+(j-1)*pass2
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Z=ZG0+(k-1)*pass3
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!
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XX=X*X
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YY=Y*Y
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ZZ=Z*Z
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XY=X*Y
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XZ=X*Z
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YZ=Y*Z
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!
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if (ix.eq.1) D=XX
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if (ix.eq.2) D=YY
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if (ix.eq.3) D=ZZ
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if (ix.eq.4) D=XY
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if (ix.eq.5) D=XZ
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if (ix.eq.6) D=YZ
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if (ix.eq.1) D=X*X
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if (ix.eq.2) D=Y*Y
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if (ix.eq.3) D=Z*Z
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if (ix.eq.4) D=X*Y
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if (ix.eq.5) D=X*Z
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if (ix.eq.6) D=Y*Z
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!
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dip(ir)=D*rhortot(ir)
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!
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@ -9620,7 +9621,7 @@ end function pseudo_type
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end do
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end do
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!
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quad(ix)=SSUM(nnr,dip(1),1)
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quad(ix)=SUM(dip(1:nnr))
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end do
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!
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#ifdef __PARA
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@ -365,6 +365,7 @@ end module para_mod
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n3s(i)=n3s(i-1)+npps(i-1)
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n3me(i)=n3me(i-1)+npp(i-1)
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end do
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!----------------------------
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! End Wannier function and Electric Field
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! - M.S
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@ -2696,8 +2696,9 @@ end subroutine wf
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! inverse fourier transform of Q functions (Vanderbilt pseudopotentials)
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! on the box grid . On output, f is overwritten
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!
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complex(kind=8) f(*)
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use fft_scalar, only: cfft3d
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integer nr1b,nr2b,nr3b,nr1bx,nr2bx,nr3bx,irb3
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complex(kind=8) f(nr1bx*nr2bx*nr3bx)
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call start_clock(' ivfftbold ' )
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#ifdef __PARA
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