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Fixed mrcepa0_general.irp.f
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@ -19,7 +19,6 @@ use bitmasks
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delta_ij_s2_mrcc = 0d0
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delta_ij_s2_mrcc = 0d0
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delta_ii_s2_mrcc = 0d0
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delta_ii_s2_mrcc = 0d0
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PROVIDE dij
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PROVIDE dij
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print *, "Dij", dij(1,1,1:N_states)
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provide hh_shortcut psi_det_size! lambda_mrcc
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provide hh_shortcut psi_det_size! lambda_mrcc
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
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!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
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@ -21,7 +21,7 @@ subroutine run(N_st,energy)
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n_it_mrcc_max = n_it_max_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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if(n_it_mrcc_max == 1) then
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do j=1,N_states_diag
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do j=1,N_states
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do i=1,N_det
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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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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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