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18 lines
553 B
FortranFixed
18 lines
553 B
FortranFixed
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program cisd
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implicit none
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double precision, allocatable :: pt2(:), norm_pert(:)
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double precision :: H_pert_diag, E_old
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integer :: N_st, iter
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PROVIDE Fock_matrix_diag_mo
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st))
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E_old = HF_energy
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call H_apply_mp2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'MP2 = ', pt2
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print *, 'E = ', E_old
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print *, 'E+MP2 = ', E_old+pt2
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deallocate(pt2,norm_pert)
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end
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