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State following OK

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This commit is contained in:
Anthony Scemama 2016-11-18 22:22:46 +01:00
parent 1446bf9ace
commit 9a06b970de
2 changed files with 20 additions and 7 deletions
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4
plugins/MRCC_Utils/davidson.irp.f
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@ -862,7 +862,9 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
do k=1,N_st do k=1,N_st
coord = maxloc(overlap) coord = maxloc(overlap)
order( coord(2) ) = coord(1) order( coord(2) ) = coord(1)
overlap(:,coord(2)) = -1.d0 do i=1,shift2
overlap(coord(1),i) = -1.d0
enddo
enddo enddo
overlap = y overlap = y
do k=1,N_st do k=1,N_st

21
src/Davidson/diagonalization_hs2.irp.f
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@ -328,21 +328,30 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
integer :: coord(2), order(N_st_diag) integer :: coord(2), order(N_st_diag)
overlap = -1.d0 overlap = -1.d0
do k=1,shift2
do i=1,shift2 do i=1,shift2
do k=1,shift2
overlap(k,i) = dabs(y(k,i)) overlap(k,i) = dabs(y(k,i))
enddo enddo
enddo enddo
do k=1,N_st do k=1,N_st
coord = maxloc(overlap) coord = maxloc(overlap)
order( coord(2) ) = coord(1) order( coord(2) ) = coord(1)
overlap(:,coord(2)) = -1.d0 do i=1,shift2
overlap(coord(1),i) = -1.d0
enddo
enddo
print *, order(1:N_st)
do i=1,shift2
do k=1,shift2
overlap(k,i) = y(k,i)
enddo
enddo enddo
overlap = y
do k=1,N_st do k=1,N_st
l = order(k) l = order(k)
if (k /= l) then if (k /= l) then
y(1:shift2,k) = overlap(1:shift2,l) do i=1,shift2
y(i,k) = overlap(i,l)
enddo
endif endif
enddo enddo
do k=1,N_st do k=1,N_st
@ -750,7 +759,9 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
do k=1,N_st do k=1,N_st
coord = maxloc(overlap) coord = maxloc(overlap)
order( coord(2) ) = coord(1) order( coord(2) ) = coord(1)
overlap(:,coord(2)) = -1.d0 do i=1,shift2
overlap(coord(1),i) = -1.d0
enddo
enddo enddo
overlap = y overlap = y
do k=1,N_st do k=1,N_st