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https://github.com/LCPQ/quantum_package
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Updated fci_zmq.irp.f
Updated to include calls to fci_iterations and save n_det, energy, and pt2
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@ -25,6 +25,7 @@ program fci_zmq
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hf_energy_ref = ref_bitmask_energy
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hf_energy_ref = ref_bitmask_energy
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endif
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endif
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call fci_iterations(N_det,CI_energy(1),pt2(1))
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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psi_coef = psi_coef_sorted
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@ -41,6 +42,7 @@ program fci_zmq
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print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
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print *, 'E+PT2 = ', CI_energy(k) + pt2(k)
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print *, '-----'
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print *, '-----'
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enddo
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enddo
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call fci_iterations(N_det,CI_energy(1),pt2(1))
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endif
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endif
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double precision :: E_CI_before(N_states)
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double precision :: E_CI_before(N_states)
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@ -108,6 +110,7 @@ program fci_zmq
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call diagonalize_CI
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call diagonalize_CI
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call fci_iterations(N_det,CI_energy(1),pt2(1))
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enddo
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enddo
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endif
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endif
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@ -116,6 +119,7 @@ program fci_zmq
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call diagonalize_CI
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call diagonalize_CI
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call fci_iterations(N_det,CI_energy(1),pt2(1))
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endif
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endif
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if(do_pt2_end)then
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if(do_pt2_end)then
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@ -149,6 +153,7 @@ program fci_zmq
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enddo
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enddo
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call ezfio_set_full_ci_zmq_energy(E_CI_before(1))
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call ezfio_set_full_ci_zmq_energy(E_CI_before(1))
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call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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call fci_iterations(N_det,CI_energy(1),pt2(1))
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endif
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endif
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end
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end
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