245 lines
6.8 KiB
Fortran
245 lines
6.8 KiB
Fortran
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subroutine run(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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double precision :: E_past(4), lambda
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integer :: n_it_mrcc_max
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double precision :: thresh_mrcc
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thresh_mrcc = thresh_dressed_ci
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n_it_mrcc_max = n_it_max_dressed_ci
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if(n_it_mrcc_max == 1) then
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
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call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
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call save_wavefunction
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energy(:) = ci_energy_dressed(:)
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else
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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lambda = 1.d0
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do while (delta_E > thresh_mrcc)
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iteration += 1
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print *, '==========================='
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print *, 'MRCEPA0 Iteration', iteration
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print *, '==========================='
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print *, ''
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E_old = sum(ci_energy_dressed)
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call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy")
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call diagonalize_ci_dressed(lambda)
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E_new = sum(ci_energy_dressed)
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delta_E = dabs(E_new - E_old)
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call save_wavefunction
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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if (iteration >= n_it_mrcc_max) then
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
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energy(:) = ci_energy_dressed(:)
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endif
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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subroutine run_pt2_old(N_st,energy)
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implicit none
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integer :: i,j,k
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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double precision :: pt2_redundant(N_st), pt2(N_st)
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double precision :: norm_pert(N_st),H_pert_diag(N_st)
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pt2_redundant = 0.d0
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pt2 = 0d0
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!if(lambda_mrcc_pt2(0) == 0) return
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print*,'Last iteration only to compute the PT2'
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print * ,'Computing the redundant PT2 contribution'
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if (mrmode == 1) then
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N_det_generators = lambda_mrcc_kept(0)
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N_det_selectors = lambda_mrcc_kept(0)
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do i=1,N_det_generators
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j = lambda_mrcc_kept(i)
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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psi_selectors(k,1,i) = psi_non_ref(k,1,j)
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psi_selectors(k,2,i) = psi_non_ref(k,2,j)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
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enddo
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enddo
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else
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N_det_generators = N_det_non_ref
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N_det_selectors = N_det_non_ref
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do i=1,N_det_generators
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j = i
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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psi_selectors(k,1,i) = psi_non_ref(k,1,j)
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psi_selectors(k,2,i) = psi_non_ref(k,2,j)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
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enddo
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enddo
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endif
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SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
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call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag, N_st)
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print * ,'Computing the remaining contribution'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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N_det_generators = N_det_non_ref + N_det_ref
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N_det_selectors = N_det_non_ref + N_det_ref
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psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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do i=N_det_ref+1,N_det_generators
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j = i-N_det_ref
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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psi_selectors(k,1,i) = psi_non_ref(k,1,j)
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psi_selectors(k,2,i) = psi_non_ref(k,2,j)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_non_ref_coef(j,k)
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psi_selectors_coef(i,k) = psi_non_ref_coef(j,k)
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enddo
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enddo
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SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
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call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, "Redundant PT2 :",pt2_redundant
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print *, "Full PT2 :",pt2
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print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
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pt2 = pt2 - pt2_redundant
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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double precision :: pt2(N_st)
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double precision :: norm_pert(N_st),H_pert_diag(N_st)
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pt2 = 0d0
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!if(lambda_mrcc_pt2(0) == 0) return
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print*,'Last iteration only to compute the PT2'
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N_det_generators = N_det_cas
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N_det_selectors = N_det_non_ref
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_ref(k,1,i)
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psi_det_generators(k,2,i) = psi_ref(k,2,i)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_ref_coef(i,k)
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enddo
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enddo
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do i=1,N_det
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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do k=1,N_st
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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enddo
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enddo
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SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
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call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
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! call ezfio_set_full_ci_energy_pt2(energy+pt2)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
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end
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