mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
59 lines
1.3 KiB
Fortran
59 lines
1.3 KiB
Fortran
program save_mrcc_wf
|
|
implicit none
|
|
|
|
threshold_generators = 1.d0
|
|
threshold_selectors = 1.d0
|
|
PROVIDE N_int psi_det
|
|
TOUCH threshold_generators threshold_selectors
|
|
|
|
mrmode=5
|
|
read_wf = .True.
|
|
SOFT_TOUCH read_wf mrmode
|
|
call generate_all_alpha_beta_det_products
|
|
|
|
call run1
|
|
call run2
|
|
end
|
|
|
|
subroutine run1
|
|
implicit none
|
|
|
|
integer :: k
|
|
double precision :: c_alpha(N_states)
|
|
call set_generators_bitmasks_as_holes_and_particles
|
|
|
|
call get_cc_coef(psi_det(1,1,1), c_alpha)
|
|
!$OMP PARALLEL DO DEFAULT(SHARED) &
|
|
!$OMP PRIVATE(k,c_alpha) SCHEDULE(static,64)
|
|
do k=1,N_det
|
|
! if (maxval(abs(psi_coef(k,1:N_states))) == 0.d0) then
|
|
if (iand(k,1023) == 0) then
|
|
print *, k, '/', N_det
|
|
endif
|
|
call get_cc_coef(psi_det(1,1,k), c_alpha)
|
|
psi_coef(k,1:N_states) = c_alpha(1:N_states)
|
|
! endif
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
SOFT_TOUCH psi_coef
|
|
end
|
|
|
|
subroutine run2
|
|
implicit none
|
|
|
|
integer :: k
|
|
double precision :: c_alpha(N_states)
|
|
|
|
psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
|
|
psi_coef(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
|
|
! do k=N_det,1,-1
|
|
! if (maxval(abs(psi_coef(k,1:N_states))) > 0.d0) then
|
|
! exit
|
|
! endif
|
|
! enddo
|
|
! N_det = k
|
|
SOFT_TOUCH N_det psi_coef psi_det
|
|
call save_wavefunction
|
|
end
|
|
|