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102 lines
2.1 KiB
FortranFixed
102 lines
2.1 KiB
FortranFixed
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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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allocate(e_pert(mp_order+1))
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e_pert = 0.d0
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c_pert(:,:) = 0.d0
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c_pert(1,0) = 1.d0
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double precision :: hij
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do k=1,mp_order
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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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e_pert(k) = c_pert(1,k)
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print *, k, e_pert(k), sum(e_pert) + nuclear_repulsion
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c_pert(1,k) = 0.d0
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c_pert(:,k) = -c_pert(:,k)
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do l=1,k-1
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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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subroutine generate_fci_space
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use bitmasks
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implicit none
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integer :: i, sze
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integer(bit_kind) :: o(N_int,2)
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if (mo_num > 64) then
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stop 'No more than 64 MOs'
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endif
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o(:,1) = full_ijkl_bitmask(:)
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o(:,2) = 0_bit_kind
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call configuration_to_dets_size(o,n_det_alpha_unique,elec_alpha_num,N_int)
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TOUCH n_det_alpha_unique
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integer :: k,n,m, t, t1, t2
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integer(bit_kind) :: u
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k=0
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n = elec_alpha_num
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m = mo_num - n
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u = shiftl(1_bit_kind,n) -1
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do while (u < shiftl(1_bit_kind,n+m))
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k = k+1
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psi_det_alpha_unique(1,k) = u
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t = ior(u,u-1)
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t1 = t+1
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t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
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u = ior(t1,t2)
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enddo
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call configuration_to_dets_size(o,n_det_beta_unique,elec_beta_num,N_int)
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TOUCH n_det_beta_unique
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k=0
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n = elec_beta_num
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m = mo_num - n
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u = shiftl(1_bit_kind,n) -1
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do while (u < shiftl(1_bit_kind,n+m))
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k = k+1
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psi_det_beta_unique(1,k) = u
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t = ior(u,u-1)
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t1 = t+1
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t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
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u = ior(t1,t2)
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enddo
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call generate_all_alpha_beta_det_products
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print *, N_det
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end
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