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openmp in mpn
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@ -21,7 +21,11 @@ program mpn
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e_pert(1) = hf_energy - e_pert(0) - nuclear_repulsion
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e_pert(1) = hf_energy - e_pert(0) - nuclear_repulsion
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do k=1,mp_order
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do k=1,mp_order
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! H_ij C^(k-1)
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! H_ij C^(k-1)
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call h_s2_u_0_nstates_zmq(c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
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if (distributed_davidson) then
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call H_S2_u_0_nstates_zmq (c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
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else
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call H_S2_u_0_nstates_openmp(c_pert(1,k),s2,c_pert(1,k-1),1,N_det)
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endif
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if (k>1) then
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if (k>1) then
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e_pert(k) += c_pert(1,k)
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e_pert(k) += c_pert(1,k)
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endif
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endif
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