2016-08-24 16:43:01 +02:00
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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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2016-08-26 18:00:49 +02:00
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!provide fock_virt_total_spin_trace
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2016-08-30 14:10:52 +02:00
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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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print *, 'PT2 = ', second_order_pt_new(1)
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+second_order_pt_new(1)
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2016-08-24 16:43:01 +02:00
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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),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)
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print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb),one_body_dm_mo_beta(j_act_orb,j_act_orb)
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enddo
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print*,'accu = ',accu
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end
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subroutine routine
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implicit none
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integer :: i,j
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integer :: orb, spin_exc
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integer :: hole_particle
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double precision, allocatable :: norm_out(:)
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allocate(norm_out(N_states_diag))
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orb = list_virt(10)
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hole_particle = -1
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spin_exc = 1
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call apply_exc_to_psi(orb,hole_particle,spin_exc, &
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norm_out,psi_det,psi_coef, n_det,psi_det_size,psi_det_size,N_states_diag)
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do i = 1, N_det
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if(psi_coef(i,1).ne.0.d0)then
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print*, ''
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call debug_det(psi_det(1,1,i),N_int)
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print*, 'coef = ',psi_coef(i,1)
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endif
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enddo
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print*,'norm_out = ',norm_out
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deallocate(norm_out)
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end
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