2015-04-20 16:45:06 +02:00
|
|
|
program cisd
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i,k
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
|
|
|
|
integer :: N_st, degree
|
|
|
|
|
N_det=10000
|
|
|
|
|
do i=1,N_det
|
|
|
|
|
do k=1,N_int
|
2015-11-12 01:08:04 +01:00
|
|
|
psi_det(k,1,i) = psi_det_sorted(k,1,i)
|
|
|
|
|
psi_det(k,2,i) = psi_det_sorted(k,2,i)
|
2015-04-20 16:45:06 +02:00
|
|
|
enddo
|
2015-11-12 01:08:04 +01:00
|
|
|
psi_coef(i,:) = psi_coef_sorted(i,:)
|
2015-04-20 16:45:06 +02:00
|
|
|
enddo
|
|
|
|
|
TOUCH psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted N_det
|
|
|
|
|
call save_wavefunction
|
|
|
|
|
end
|
