mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-03 18:05:59 +02:00
Updated fci_zmq.irp.f
Updated to include calls to fci_iterations and save n_det, energy, and pt2
This commit is contained in:
parent
86750d788b
commit
7a6c29cb70
|
@ -25,6 +25,7 @@ program fci_zmq
|
|||
hf_energy_ref = ref_bitmask_energy
|
||||
endif
|
||||
|
||||
call fci_iterations(N_det,CI_energy(1),pt2(1))
|
||||
if (N_det > N_det_max) then
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
|
@ -41,6 +42,7 @@ program fci_zmq
|
|||
print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
|
||||
print *, '-----'
|
||||
enddo
|
||||
call fci_iterations(N_det,CI_energy(1),pt2(1))
|
||||
endif
|
||||
double precision :: E_CI_before(N_states)
|
||||
|
||||
|
@ -108,6 +110,7 @@ program fci_zmq
|
|||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
||||
call fci_iterations(N_det,CI_energy(1),pt2(1))
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
@ -116,6 +119,7 @@ program fci_zmq
|
|||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
||||
call fci_iterations(N_det,CI_energy(1),pt2(1))
|
||||
endif
|
||||
|
||||
if(do_pt2_end)then
|
||||
|
@ -149,6 +153,7 @@ program fci_zmq
|
|||
enddo
|
||||
call ezfio_set_full_ci_zmq_energy(E_CI_before(1))
|
||||
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
||||
call fci_iterations(N_det,CI_energy(1),pt2(1))
|
||||
endif
|
||||
|
||||
end
|
||||
|
|
Loading…
Reference in New Issue
Block a user