44 lines
1.2 KiB
Fortran
44 lines
1.2 KiB
Fortran
program mp2_wf
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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call run
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end
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subroutine run
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implicit none
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BEGIN_DOC
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! Save the MP2 wave function
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END_DOC
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, iter
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st))
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pt2 = 1.d0
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selection_criterion_factor = 0.d0
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TOUCH selection_criterion_min selection_criterion selection_criterion_factor
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call H_apply_mp2_selection(pt2, norm_pert, H_pert_diag, N_st)
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touch N_det psi_det psi_coef
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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touch N_det psi_det psi_coef
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do i=N_det,1,-1
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if (dabs(psi_coef(i,1)) <= 1.d-8) then
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N_det -= 1
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endif
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enddo
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print*,'N_det = ',N_det
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print*,'-----'
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print *, 'PT2 = ', pt2(1)
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print *, 'E = ', HF_energy
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print *, 'E_before +PT2 = ', HF_energy+pt2(1)
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N_det = min(N_det,N_det_max)
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touch N_det psi_det psi_coef
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call save_wavefunction
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call ezfio_set_mp2_energy(HF_energy+pt2(1))
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deallocate(pt2,norm_pert,H_pert_diag)
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end
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