mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-26 06:14:43 +01:00
40 lines
958 B
Fortran
40 lines
958 B
Fortran
program s2_eig_restart
|
|
implicit none
|
|
read_wf = .True.
|
|
call routine
|
|
end
|
|
subroutine routine
|
|
implicit none
|
|
integer :: ndet_max
|
|
print*, 'How many determinants would you like ?'
|
|
read(5,*)ndet_max
|
|
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
|
|
double precision, allocatable :: psi_coef_tmp(:,:)
|
|
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
|
|
|
|
integer :: i,j
|
|
double precision :: accu(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,N_det_max,psi_coef_tmp)
|
|
|
|
end
|