subroutine elem_diag(xmatd) implicit none integer :: i real*8 :: xmatd logical :: yw ! write(6,*)'in elem_diag' !--- ! if(yw)write(6,*)'ideter',(det(iaa,i),i=1,natom) yw=.FALSE. xmatd=0.d0 ! testing code ! xmatd=1000.d0 ! if(.not.redo)write(6,*)'vijayyves' do i=1,nlientot if(yalt(i))then ! xmatd=-(xj1+xeneJ(i)*xbJ)+xmatd xmatd= -(xjz(i))+xmatd if(yw)write(6,*)xmatd,'xmatd' if(yw)write(6,*)'xjz',xjz(i) endif ! if(yrep1(i))then ! xmat=xv1+xmat ! if(yw)write(6,*)iaa,'diag,v1' ! endif enddo do i=1, natom if(deter(i).ne.3) xmatd = xmatd + E(i) enddo xmatd = xmatd - E(natom+1) !-----stockage de l element diag ! imat=iaa ! imat3(isto3+1)=imat ! jmat3(isto3+1)=imat ! dmat3(isto3+1)=xmat/2 return end