10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-26 22:33:57 +01:00
quantum_package/plugins/mrcc_sto/mrcc_dress.irp.f

49 lines
1.3 KiB
Fortran
Raw Normal View History

! BEGIN_PROVIDER [ logical, do_dress_with_alpha ]
!&BEGIN_PROVIDER [ logical, do_dress_with_alpha_buffer ]
!&BEGIN_PROVIDER [ logical, do_dress_with_generator ]
! implicit none
! do_dress_with_alpha = .false.
! do_dress_with_alpha_buffer = .true.
! do_dress_with_generator = .false.
!END_PROVIDER
subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, abuf, n_abuf)
use bitmasks
implicit none
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: n_minilist, n_abuf
integer(bit_kind),intent(in) :: abuf(N_int, 2, n_abuf)
integer :: minilist(n_minilist)
integer :: a, i, nref, nobt, deg
integer :: refc(N_det), testc(N_det)
do a=1,n_abuf
refc = 0
testc = 0
do i=1,N_det
call get_excitation_degree(psi_det_sorted(1,1,i), abuf(1,1,a), deg, N_int)
if(deg <= 2) refc(i) = refc(i) + 1
end do
do i=1,n_minilist
call get_excitation_degree(psi_det_sorted(1,1,minilist(i)), abuf(1,1,a), deg, N_int)
if(deg <= 2) then
testc(minilist(i)) += 1
else
stop "NON LIKED"
end if
end do
do i=1,N_det
if(refc(i) /= testc(i)) then
print *, "foir ", sum(refc), sum(testc), n_minilist
exit
end if
end do
end do
delta_ij_loc = 1d0
end subroutine