mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 22:53:42 +01:00
55 lines
1.1 KiB
Fortran
55 lines
1.1 KiB
Fortran
program truncate_wf
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Truncate the wave function
|
|
END_DOC
|
|
read_wf = .True.
|
|
call routine
|
|
end
|
|
|
|
subroutine routine
|
|
implicit none
|
|
integer :: ndet_max
|
|
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
|
|
double precision, allocatable :: psi_coef_tmp(:,:)
|
|
|
|
integer :: i,j
|
|
double precision :: accu(N_states)
|
|
|
|
ndet_max=N_det
|
|
|
|
do i = 1, n_det
|
|
if (psi_average_norm_contrib_sorted(i) < 1.e-24) then
|
|
ndet_max = i-1
|
|
exit
|
|
endif
|
|
enddo
|
|
print *, "N_det = ", N_det, " -> ", ndet_max
|
|
|
|
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
|
|
|
|
accu = 0.d0
|
|
do i = 1, ndet_max
|
|
do j = 1, N_int
|
|
psi_det_tmp(j,1,i) = psi_det_sorted(j,1,i)
|
|
psi_det_tmp(j,2,i) = psi_det_sorted(j,2,i)
|
|
enddo
|
|
do j = 1, N_states
|
|
psi_coef_tmp(i,j) = psi_coef_sorted(i,j)
|
|
accu(j) += psi_coef_tmp(i,j) **2
|
|
enddo
|
|
enddo
|
|
do j = 1, N_states
|
|
accu(j) = 1.d0/dsqrt(accu(j))
|
|
enddo
|
|
do j = 1, N_states
|
|
do i = 1, ndet_max
|
|
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
|
|
enddo
|
|
enddo
|
|
|
|
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
|
|
|
|
end
|
|
|