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