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https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Fixed Travis
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parent
ce10c5052c
commit
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@ -91,7 +91,6 @@ program cassd_zmq
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enddo
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enddo
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endif
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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n_det_before = N_det
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n_det_before = N_det
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to_select = N_det
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to_select = N_det
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@ -103,7 +102,7 @@ program cassd_zmq
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PROVIDE psi_det
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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PROVIDE psi_det_sorted
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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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threshold_davidson = threshold_davidson_in
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threshold_davidson = threshold_davidson_in
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end if
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end if
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call diagonalize_CI
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call diagonalize_CI
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@ -150,8 +149,8 @@ program cassd_zmq
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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print *, 'E+PT2 = ', E_CI_before(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 ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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endif
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endif
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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end
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end
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@ -91,7 +91,6 @@ program fci_zmq
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enddo
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enddo
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endif
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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n_det_before = N_det
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n_det_before = N_det
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to_select = N_det
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to_select = N_det
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@ -103,7 +102,7 @@ program fci_zmq
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PROVIDE psi_det
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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PROVIDE psi_det_sorted
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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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threshold_davidson = threshold_davidson_in
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threshold_davidson = threshold_davidson_in
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end if
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end if
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call diagonalize_CI
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call diagonalize_CI
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@ -148,8 +147,8 @@ program fci_zmq
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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print *, 'E+PT2 = ', E_CI_before(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 ezfio_set_full_ci_zmq_energy(CI_energy(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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endif
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endif
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call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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end
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end
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