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https://github.com/LCPQ/quantum_package
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65 lines
2.2 KiB
Fortran
65 lines
2.2 KiB
Fortran
program MRPT_Utils
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implicit none
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read_wf = .True.
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touch read_wf
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! call routine
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! call routine_2
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call routine_3
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end
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subroutine routine_3
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implicit none
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integer :: i,j
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!provide fock_virt_total_spin_trace
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provide delta_ij
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do i = 1, N_States
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print*,'State',i
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write(*,'(A12,X,I3,A3,XX,F20.16)') ' PT2 ', i,' = ', second_order_pt_new(i)
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write(*,'(A12,X,I3,A3,XX,F22.16)') ' E ', i,' = ', psi_ref_average_value(i)
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write(*,'(A12,X,I3,A3,XX,F22.16)') ' E+PT2 ', i,' = ', psi_ref_average_value(i)+second_order_pt_new(i)
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write(*,'(A12,X,I3,A3,XX,F22.16)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i)
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write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i)
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print*,'coef before and after'
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do j = 1, N_det_ref
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print*,psi_ref_coef(j,i),CI_dressed_pt2_new_eigenvectors(j,i)
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enddo
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enddo
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if(save_heff_eigenvectors)then
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call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
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endif
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if(N_states.gt.1)then
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print*, 'Energy differences : E(i) - E(0)'
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do i = 2, N_States
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print*,'State',i
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write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i)
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write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', -(psi_ref_average_value(1) - psi_ref_average_value(i))
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write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', -(psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i)))
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write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', -( CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) )
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enddo
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endif
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end
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subroutine routine_2
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implicit none
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integer :: i
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do i = 1, n_core_inact_orb
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print*,fock_core_inactive_total(i,1,1),fock_core_inactive(i)
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enddo
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double precision :: accu
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accu = 0.d0
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do i = 1, n_act_orb
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integer :: j_act_orb
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j_act_orb = list_act(i)
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accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb,1)
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print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb,1),one_body_dm_mo_beta(j_act_orb,j_act_orb,1)
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enddo
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print*,'accu = ',accu
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end
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