2020-12-23 02:21:15 +01:00
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program mpn
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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integer :: i, k, l
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double precision, allocatable :: c_pert(:,:)
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double precision, allocatable :: e_pert(:)
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double precision, allocatable :: hc(:), s2(:)
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n_states_diag = 1
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TOUCH n_states_diag
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call generate_fci_space
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allocate(c_pert(N_det,0:mp_order))
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allocate(s2(N_det))
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2020-12-24 00:25:57 +01:00
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allocate(e_pert(0:mp_order))
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e_pert(0) = energy_det_i(1)
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2020-12-23 02:21:15 +01:00
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c_pert(:,:) = 0.d0
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c_pert(1,0) = 1.d0
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2020-12-24 00:25:57 +01:00
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e_pert(1) = hf_energy - e_pert(0) - nuclear_repulsion
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2020-12-23 02:21:15 +01:00
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do k=1,mp_order
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! H_ij C^(k-1)
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2021-01-04 22:37:55 +01:00
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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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2020-12-24 00:25:57 +01:00
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if (k>1) then
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e_pert(k) += c_pert(1,k)
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endif
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print *, k, e_pert(k), sum(e_pert) + nuclear_repulsion
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2020-12-23 02:21:15 +01:00
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c_pert(:,k) = -c_pert(:,k)
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2020-12-24 00:25:57 +01:00
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c_pert(1,k) = 0.d0
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2020-12-23 02:38:34 +01:00
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do l=1,k
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2020-12-23 02:21:15 +01:00
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do i=2,N_det
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c_pert(i,k) = c_pert(i,k) + e_pert(l) * c_pert(i,k-l)
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enddo
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enddo
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do i=2,N_det
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c_pert(i,k) = c_pert(i,k) + energy_det_i(i) * c_pert(i,k-1)
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enddo
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do i=2,N_det
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c_pert(i,k) = c_pert(i,k) / (energy_det_i(i) - energy_det_i(1))
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enddo
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enddo
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end
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