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Update fci_zmq with calls to save iterative data

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madgal 2017-06-14 11:42:15 -05:00 committed by GitHub
parent 0164e80939
commit 894ac73dc5
1 changed files with 5 additions and 0 deletions
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5
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -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