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cisd conversion Ha eV, (Q) if n_elec >= 4
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@ -69,7 +69,9 @@ subroutine run
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do i = 1,N_states
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do i = 1,N_states
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k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
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k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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if (elec_alpha_num + elec_beta_num >= 4) then
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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endif
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enddo
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enddo
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print*,''
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print*,''
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@ -78,13 +80,16 @@ subroutine run
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do i = 1,N_states
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do i = 1,N_states
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print *, i, CI_energy(i)
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print *, i, CI_energy(i)
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enddo
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enddo
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if (elec_alpha_num + elec_beta_num >= 4) then
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print*,''
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print*,''
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print*,'******************************'
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print*,'******************************'
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print *, 'CISD+Q Energies'
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print *, 'CISD+Q Energies'
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do i = 1,N_states
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do i = 1,N_states
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print *, i, cisdq(i)
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print *, i, cisdq(i)
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enddo
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enddo
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endif
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if (N_states > 1) then
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if (N_states > 1) then
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if (elec_alpha_num + elec_beta_num >= 4) then
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print*,''
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print*,''
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print*,'******************************'
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print*,'******************************'
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print*,'Excitation energies (au) (CISD+Q)'
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print*,'Excitation energies (au) (CISD+Q)'
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@ -95,9 +100,23 @@ subroutine run
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print*,'******************************'
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD+Q)'
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print*,'Excitation energies (eV) (CISD+Q)'
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do i = 2, N_states
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do i = 2, N_states
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print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
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print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
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(cisdq(i) - cisdq(1)) / 0.0367502d0
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(cisdq(i) - cisdq(1)) * ha_to_ev
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enddo
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enddo
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else
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print*,''
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print*,'******************************'
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print*,'Excitation energies (au) (CISD)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1)
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enddo
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print*,''
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD)'
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do i = 2, N_states
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print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev
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enddo
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endif
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endif
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endif
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end
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end
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