LCPQ/quantum_package
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Code Issues Releases Wiki Activity

Fixed Travis

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This commit is contained in:
Anthony Scemama 2017-05-03 22:31:38 +02:00
parent ce10c5052c
commit ed18b3a103
2 changed files with 4 additions and 6 deletions
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5
plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
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@ -91,7 +91,6 @@ program cassd_zmq
enddo enddo
endif endif
E_CI_before(1:N_states) = CI_energy(1:N_states) E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
n_det_before = N_det n_det_before = N_det
to_select = N_det to_select = N_det
@ -103,7 +102,7 @@ program cassd_zmq
PROVIDE psi_det PROVIDE psi_det
PROVIDE psi_det_sorted PROVIDE psi_det_sorted
if (N_det == N_det_max) then if (N_det >= N_det_max) then
threshold_davidson = threshold_davidson_in threshold_davidson = threshold_davidson_in
end if end if
call diagonalize_CI call diagonalize_CI
@ -150,8 +149,8 @@ program cassd_zmq
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k) print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
print *, '-----' print *, '-----'
enddo enddo
call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
endif endif
call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end end

5
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -91,7 +91,6 @@ program fci_zmq
enddo enddo
endif endif
E_CI_before(1:N_states) = CI_energy(1:N_states) E_CI_before(1:N_states) = CI_energy(1:N_states)
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
n_det_before = N_det n_det_before = N_det
to_select = N_det to_select = N_det
@ -103,7 +102,7 @@ program fci_zmq
PROVIDE psi_det PROVIDE psi_det
PROVIDE psi_det_sorted PROVIDE psi_det_sorted
if (N_det == N_det_max) then if (N_det >= N_det_max) then
threshold_davidson = threshold_davidson_in threshold_davidson = threshold_davidson_in
end if end if
call diagonalize_CI call diagonalize_CI
@ -148,8 +147,8 @@ program fci_zmq
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k) print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
print *, '-----' print *, '-----'
enddo enddo
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
endif endif
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
end end