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molecular properties in cipsi
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@ -3,3 +3,4 @@ zmq
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mpi
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iterations
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csf
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mol_properties
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@ -108,6 +108,7 @@ subroutine run_cipsi
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
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call print_extrapolated_energy()
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call print_mol_properties()
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N_iter += 1
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if (qp_stop()) exit
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@ -156,6 +157,7 @@ subroutine run_cipsi
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pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
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call print_extrapolated_energy()
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call print_mol_properties()
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endif
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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@ -98,6 +98,7 @@ subroutine run_stochastic_cipsi
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
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call print_extrapolated_energy()
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call print_mol_properties()
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N_iter += 1
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if (qp_stop()) exit
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@ -136,6 +137,7 @@ subroutine run_stochastic_cipsi
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pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
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call print_extrapolated_energy()
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call print_mol_properties()
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endif
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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