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Minor changes in mp2
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@ -26,7 +26,7 @@ subroutine run
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psi_coef = psi_coef_sorted
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touch N_det psi_det psi_coef
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do i=N_det,1,-1
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if (dabs(psi_coef(i,1)) <= 1.d-15) then
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if (dabs(psi_coef(i,1)) <= 1.d-8) then
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N_det -= 1
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endif
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enddo
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@ -36,6 +36,7 @@ subroutine run
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print *, 'E = ', HF_energy
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print *, 'E_before +PT2 = ', HF_energy+pt2(1)
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N_det = min(N_det,N_det_max)
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touch N_det psi_det psi_coef
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call save_wavefunction
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call ezfio_set_mp2_energy(HF_energy+pt2(1))
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deallocate(pt2,norm_pert,H_pert_diag)
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