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Merge pull request #207 from Ydrnan/qp2_dev
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au to Debye , update cisd
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@ -69,7 +69,9 @@ subroutine run
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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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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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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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endif
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enddo
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print *, 'N_det = ', N_det
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print*,''
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@ -78,26 +80,43 @@ subroutine run
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do i = 1,N_states
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print *, i, CI_energy(i)
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enddo
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print*,''
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print*,'******************************'
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print *, 'CISD+Q Energies'
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do i = 1,N_states
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print *, i, cisdq(i)
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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 *, 'CISD+Q Energies'
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do i = 1,N_states
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print *, i, cisdq(i)
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enddo
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endif
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if (N_states > 1) then
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print*,''
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print*,'******************************'
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print*,'Excitation energies (au) (CISD+Q)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(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+Q)'
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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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(cisdq(i) - cisdq(1)) * ha_to_ev
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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*,'Excitation energies (au) (CISD+Q)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(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+Q)'
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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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(cisdq(i) - cisdq(1)) * ha_to_ev
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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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end
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@ -66,9 +66,13 @@ END_PROVIDER
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write(*,'(i16)',advance='no') i
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end do
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write(*,*) ''
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write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
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write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
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write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
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write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (au) = ',x_dipole_moment
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write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (au) = ',y_dipole_moment
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write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (au) = ',z_dipole_moment
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write(*,*) ''
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write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (D) = ',x_dipole_moment * au_to_D
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write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (D) = ',y_dipole_moment * au_to_D
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write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (D) = ',z_dipole_moment * au_to_D
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!print*, 'x_dipole_moment = ',x_dipole_moment
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!print*, 'y_dipole_moment = ',y_dipole_moment
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!print*, 'z_dipole_moment = ',z_dipole_moment
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@ -8,3 +8,15 @@ BEGIN_PROVIDER [double precision, ha_to_ev]
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ha_to_ev = 27.211396641308d0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, au_to_D]
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implicit none
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BEGIN_DOC
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! Converstion from au to Debye
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END_DOC
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au_to_D = 2.5415802529d0
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END_PROVIDER
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