mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 16:34:50 +02:00
State following seems to work
This commit is contained in:
parent
38c6fc7bb8
commit
8c93d3b1a8
|
@ -666,7 +666,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
||||||
write(iunit,'(A)') trim(write_buffer)
|
write(iunit,'(A)') trim(write_buffer)
|
||||||
write_buffer = ' Iter'
|
write_buffer = ' Iter'
|
||||||
do i=1,N_st
|
do i=1,N_st
|
||||||
write_buffer = trim(write_buffer)//' Energy S^2 Residual'
|
write_buffer = trim(write_buffer)//' Energy S^2 Residual '
|
||||||
enddo
|
enddo
|
||||||
write(iunit,'(A)') trim(write_buffer)
|
write(iunit,'(A)') trim(write_buffer)
|
||||||
write_buffer = '===== '
|
write_buffer = '===== '
|
||||||
|
@ -847,36 +847,36 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
|
||||||
! 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(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
|
||||||
|
|
Loading…
Reference in New Issue
Block a user