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quantum_package/plugins/MRPT/jm_mrpt2.irp.f

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Fortran
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program MRPT_Utils
implicit none
read_wf = .True.
touch read_wf
! call routine
! call routine_2
call routine_3
end
subroutine routine_3
implicit none
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!provide fock_virt_total_spin_trace
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provide delta_ij_mrpt
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
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integer :: i
do i=1,N_states
print *, 'State = ', i
print *, 'PT2 = ', second_order_pt_new(i)
print *, 'E = ', CI_energy(i)
print *, 'E+PT2 = ', CI_energy(i)+second_order_pt_new(i)
print *, '-----------------------------'
enddo
print *,'****** DIAGONALIZATION OF DRESSED MATRIX ******'
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print *, 'E dressed= ', CI_dressed_pt2_new_energy(i)
end
subroutine routine_2
implicit none
integer :: i
do i = 1, n_core_inact_orb
print*,fock_core_inactive_total(i,1,1),fock_core_inactive(i)
enddo
double precision :: accu
accu = 0.d0
do i = 1, n_act_orb
integer :: j_act_orb
j_act_orb = list_act(i)
accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb,1)
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)
enddo
print*,'accu = ',accu
end