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Removed state-following in MRCC

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This commit is contained in:
Anthony Scemama 2016-11-16 20:37:13 +01:00
parent 6c452bb63a
commit 13f2c5d5a9
1 changed files with 34 additions and 34 deletions
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68
plugins/MRCC_Utils/davidson.irp.f
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@ -784,7 +784,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
if (s2_eig) then if (s2_eig) then
logical :: state_ok(N_st_diag*davidson_sze_max) logical :: state_ok(N_st_diag*davidson_sze_max)
do k=1,shift2 do k=1,shift2
state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0) state_ok(k) = (dabs(s2(k)-expected_s2) < 1.d0)
enddo enddo
do k=1,shift2 do k=1,shift2
if (.not. state_ok(k)) then if (.not. state_ok(k)) then
@ -803,39 +803,39 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
endif endif
! Compute overlap with U_in ! ! Compute overlap with U_in
! ------------------------- ! ! -------------------------
!
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 k=1,shift2
do i=1,shift2 ! do i=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(1),coord(2)) = -1.d0 ! overlap(coord(1),coord(2)) = -1.d0
enddo ! enddo
overlap = y ! 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) ! y(1:shift2,k) = overlap(1:shift2,l)
endif ! endif
enddo ! enddo
do k=1,N_st ! do k=1,N_st
overlap(k,1) = lambda(k) ! overlap(k,1) = lambda(k)
overlap(k,2) = s2(k) ! overlap(k,2) = s2(k)
enddo ! enddo
do k=1,N_st ! do k=1,N_st
l = order(k) ! l = order(k)
if (k /= l) then ! if (k /= l) then
lambda(k) = overlap(l,1) ! lambda(k) = overlap(l,1)
s2(k) = overlap(l,2) ! s2(k) = overlap(l,2)
endif ! endif
enddo ! enddo
! Express eigenvectors of h in the determinant basis ! Express eigenvectors of h in the determinant basis