mirror of
https://github.com/LCPQ/DEHam
synced 2024-08-15 00:58:30 +02:00
44 lines
851 B
FortranFixed
44 lines
851 B
FortranFixed
![]() |
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
|
||
|
|
||
|
!-----stockage de l element diag
|
||
|
|
||
|
! imat=iaa
|
||
|
! imat3(isto3+1)=imat
|
||
|
! jmat3(isto3+1)=imat
|
||
|
! dmat3(isto3+1)=xmat/2
|
||
|
|
||
|
return
|
||
|
end
|
||
|
|
||
|
|
||
|
|