From 1e3a9209e3cbe7415e6b2c5e1ceb0dca40d84a86 Mon Sep 17 00:00:00 2001 From: giannozz Date: Sat, 10 Jul 2004 16:15:26 +0000 Subject: [PATCH] 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 --- CPV/cplib.f90 | 73 ++++++++++++++++++++++++++------------------------- CPV/para.f90 | 1 + CPV/wf.f90 | 3 ++- 3 files changed, 40 insertions(+), 37 deletions(-) diff --git a/CPV/cplib.f90 b/CPV/cplib.f90 index d0d936fbb..2d2835527 100644 --- a/CPV/cplib.f90 +++ b/CPV/cplib.f90 @@ -3274,8 +3274,8 @@ ! on the box grid . On output, f is overwritten ! use fft_scalar, only: cfft3d - complex(kind=8) f(nr1bx*nr2bx*nr3bx) integer nr1b,nr2b,nr3b,nr1bx,nr2bx,nr3bx,irb3 + complex(kind=8) f(nr1bx*nr2bx*nr3bx) ! in a parallel execution, not all processors calls this routine ! then we should avoid clocks, otherwise the program hangs in print_clock @@ -9080,11 +9080,10 @@ end function pseudo_type & rhog(ng,nspin), sfac(ngs,nsp) ! integer irb(3,natx,nsx), iss, isup, isdw, ig, ir,i,j,k,is, ia - real(kind=8) fion1(3,natx,nsx), vave, ebac, wz, eh, SSUM - complex(kind=8) fp, fm, ci, CSUM + real(kind=8) fion1(3,natx,nsx), vave, ebac, wz, eh + complex(kind=8) fp, fm, ci complex(kind=8), pointer:: v(:), vs(:) complex(kind=8), allocatable:: rhotmp(:), vtemp(:), drhotmp(:,:,:) - external SSUM, CSUM ! Makov Payne Variables ! @@ -9174,7 +9173,7 @@ end function pseudo_type end do end do ! - epseu=wz*real(CSUM(ngs,vtemp,1)) + epseu=wz*real(SUM(vtemp(1:ngs))) if (ng0.eq.2) epseu=epseu-vtemp(1) #ifdef __PARA call reduce(1,epseu) @@ -9198,7 +9197,7 @@ end function pseudo_type vtemp(ig)=conjg(rhotmp(ig))*rhotmp(ig)/g(ig) end do ! - eh=real(CSUM(ng,vtemp,1))*wz*0.5*fpi/tpiba2 + eh=real(SUM(vtemp(1:ng)))*wz*0.5*fpi/tpiba2 #ifdef __PARA call reduce(1,eh) #endif @@ -9234,7 +9233,7 @@ end function pseudo_type ! =================================================================== ! fourier transform of total density to r-space (dense grid) ! ------------------------------------------------------------------- - call zero(2*nnr,v) + v(:) = (0.d0, 0.d0) do ig=1,ng v(nm(ig))=conjg(rhotmp(ig)) v(np(ig))=rhotmp(ig) @@ -9271,7 +9270,7 @@ end function pseudo_type ! that the electron density is assumed to be positive. ! end if -! END of Makov-Payne corrections, writen by Filippo +! END of Makov-Payne corrections, written by Filippo ! ! ! =================================================================== @@ -9346,7 +9345,7 @@ end function pseudo_type ! =================================================================== ! fourier transform of total potential to r-space (dense grid) ! ------------------------------------------------------------------- - call zero(2*nnr,v) + v(:) = (0.d0, 0.d0) if(nspin.eq.1) then iss=1 do ig=1,ng @@ -9364,7 +9363,7 @@ end function pseudo_type ! ! calculation of average potential ! - vave=SSUM(nnr,rhor(1,iss),1)/dfloat(nr1*nr2*nr3) + vave=SUM(rhor(1:nnr,iss))/dfloat(nr1*nr2*nr3) else isup=1 isdw=2 @@ -9383,7 +9382,7 @@ end function pseudo_type ! ! calculation of average potential ! - vave=(SSUM(nnr,rhor(1,isup),1)+SSUM(nnr,rhor(1,isdw),1)) & + vave=(SUM(rhor(1:nnr,isup))+SUM(rhor(1:nnr,isdw))) & & /2.0/dfloat(nr1*nr2*nr3) endif #ifdef __PARA @@ -9392,7 +9391,7 @@ end function pseudo_type ! =================================================================== ! fourier transform of total potential to r-space (smooth grid) ! ------------------------------------------------------------------- - call zero(2*nnrsx,vs) + vs (:) = (0.d0, 0.d0) if(nspin.eq.1)then iss=1 do ig=1,ngs @@ -9508,21 +9507,20 @@ end function pseudo_type #endif use gvec ! use parm - use grid_dimensions, only : nr1, nr2, nr3, nnr=> nnrx - use cell_base, only : a1, a2, a3 + use grid_dimensions, only : nr1, nr2, nr3, nr1x, nr2x, nr3x, nnr=> nnrx + use cell_base, only : a1, a2, a3, omega use elct ! - parameter (debye=1./0.39344,angs=1./0.52917726) + implicit none + real(kind=8), parameter :: debye=1./0.39344, angs=1./0.52917726 ! real(kind=8) dipole,quadrupole,mu(3),quad(6) real(kind=8) ax,ay,az,XG0,YG0,ZG0,X,Y,Z,D,s,rzero,x0,y0,z0 - real(kind=8) en1,en2 + real(kind=8) en1,en2, pass1, pass2, pass3 real(kind=8) rhortot(nnr) ! real(kind=8), allocatable:: x(:),y(:),z(:) real(kind=8), allocatable:: dip(:) - integer (kind=4) ix,ir -! - external SSUM + integer (kind=4) ix,ir, i, j, k ! allocate(dip(nnr)) @@ -9545,7 +9543,12 @@ end function pseudo_type do ix=1,3 ir=1 ! - do k=n3me(me)+1,n3me(me)+npp(me)!!!!!!!!!!!!!!!!!!!!!!111,nr3 +#ifdef __PARA +! do k=n3me(me)+1,n3me(me)+npp(me) ! original + do k=dfftp%ipp(me)+1, dfftp%ipp(me) + npp(me) +#else + do k=1,nr3 +#endif do j=1,nr2x do i=1,nr1x X=XG0+(i-1)*pass1 @@ -9560,7 +9563,7 @@ end function pseudo_type end do end do ! - mu(ix)=ssum(nnr,dip(1),1) + mu(ix)=sum(dip(1:nnr)) ! end do !!!!!!! ix ! @@ -9591,7 +9594,12 @@ end function pseudo_type do ix=1,6 ! ir=1 - do k=n3me(me)+1,n3me(me)+npp(me) +#ifdef __PARA +! do k=n3me(me)+1,n3me(me)+npp(me) ! original + do k=dfftp%ipp(me)+1, dfftp%ipp(me) + npp(me) +#else + do k=1,nr3 +#endif do j=1,nr2x do i=1,nr1x ! @@ -9599,19 +9607,12 @@ end function pseudo_type Y=YG0+(j-1)*pass2 Z=ZG0+(k-1)*pass3 ! - XX=X*X - YY=Y*Y - ZZ=Z*Z - XY=X*Y - XZ=X*Z - YZ=Y*Z -! - if (ix.eq.1) D=XX - if (ix.eq.2) D=YY - if (ix.eq.3) D=ZZ - if (ix.eq.4) D=XY - if (ix.eq.5) D=XZ - if (ix.eq.6) D=YZ + if (ix.eq.1) D=X*X + if (ix.eq.2) D=Y*Y + if (ix.eq.3) D=Z*Z + if (ix.eq.4) D=X*Y + if (ix.eq.5) D=X*Z + if (ix.eq.6) D=Y*Z ! dip(ir)=D*rhortot(ir) ! @@ -9620,7 +9621,7 @@ end function pseudo_type end do end do ! - quad(ix)=SSUM(nnr,dip(1),1) + quad(ix)=SUM(dip(1:nnr)) end do ! #ifdef __PARA diff --git a/CPV/para.f90 b/CPV/para.f90 index 9bef4f669..74802740c 100644 --- a/CPV/para.f90 +++ b/CPV/para.f90 @@ -365,6 +365,7 @@ end module para_mod n3s(i)=n3s(i-1)+npps(i-1) n3me(i)=n3me(i-1)+npp(i-1) end do + !---------------------------- ! End Wannier function and Electric Field ! - M.S diff --git a/CPV/wf.f90 b/CPV/wf.f90 index 219746576..7a39e79db 100644 --- a/CPV/wf.f90 +++ b/CPV/wf.f90 @@ -2696,8 +2696,9 @@ end subroutine wf ! inverse fourier transform of Q functions (Vanderbilt pseudopotentials) ! on the box grid . On output, f is overwritten ! - complex(kind=8) f(*) + use fft_scalar, only: cfft3d integer nr1b,nr2b,nr3b,nr1bx,nr2bx,nr3bx,irb3 + complex(kind=8) f(nr1bx*nr2bx*nr3bx) call start_clock(' ivfftbold ' ) #ifdef __PARA