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https://github.com/LCPQ/quantum_package
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93 lines
3.1 KiB
Fortran
93 lines
3.1 KiB
Fortran
BEGIN_PROVIDER [double precision, particle_natural_orb_CIS_properties, (6,n_state_cis)]
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&BEGIN_PROVIDER [double precision, CIS_states_properties, (6,n_state_cis)]
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implicit none
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BEGIN_DOC
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! properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
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!
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! You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
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!
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! particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
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!
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! you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
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!
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! that is specific to the excitation in the CIS state
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!
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! particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
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!
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! particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
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!
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! particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
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!
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! particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
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!
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! particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
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!
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! particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
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!
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! CIS_states_properties(i,1:6) = the same but for the hole state i
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END_DOC
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integer :: i,j,k,l
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double precision :: dm_alpha(mo_tot_num,mo_tot_num)
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double precision :: dm_beta(mo_tot_num,mo_tot_num)
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double precision :: dm(mo_tot_num,mo_tot_num)
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double precision :: eigvalues(mo_tot_num)
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double precision :: eigvectors(mo_tot_num,mo_tot_num)
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double precision :: accu_n_elec,c_k
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do i = 1, n_state_cis
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print*,' state cis = ',i
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call get_dm_from_psi(psi_CIS,coefs_CIS(1,i),size_psi_CIS,size_psi_CIS,N_int,dm_alpha,dm_beta)
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dm = dm_alpha + dm_beta
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call get_properties_from_density_matrix(dm,CIS_states_properties(1,i))
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dm = -dm
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do k = 1, elec_alpha_num
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dm(k,k) += 1.d0
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enddo
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do k = 1, elec_beta_num
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dm(k,k) += 1.d0
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enddo
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call lapack_diag(eigvalues,eigvectors,dm,mo_tot_num,mo_tot_num)
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accu_n_elec = 0.d0
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do k = 1, mo_tot_num
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accu_n_elec += eigvalues(k)
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enddo
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do k = 1, mo_tot_num
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do l = 1, mo_tot_num
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c_k = eigvectors(k,i) * eigvectors(l,i)
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particle_natural_orb_CIS_properties(1,i) += c_k * mo_dipole_x(k,l)
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particle_natural_orb_CIS_properties(2,i) += c_k * mo_dipole_y(k,l)
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particle_natural_orb_CIS_properties(3,i) += c_k * mo_dipole_z(k,l)
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particle_natural_orb_CIS_properties(4,i) += c_k * mo_spread_x(k,l)
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particle_natural_orb_CIS_properties(5,i) += c_k * mo_spread_y(k,l)
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particle_natural_orb_CIS_properties(6,i) += c_k * mo_spread_z(k,l)
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enddo
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enddo
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enddo
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END_PROVIDER
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subroutine get_properties_from_density_matrix(dm,properties)
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implicit none
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double precision, intent(in) :: dm(mo_tot_num,mo_tot_num)
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double precision, intent(out) :: properties(6)
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integer :: k,l
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double precision :: c_k
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do k = 1, 6
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properties(k) = 0.d0
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enddo
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do k = 1, mo_tot_num
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do l = 1, mo_tot_num
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c_k = dm(k,l)
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properties(1) += c_k * mo_dipole_x(k,l)
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properties(2) += c_k * mo_dipole_y(k,l)
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properties(3) += c_k * mo_dipole_z(k,l)
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properties(4) += c_k * mo_spread_x(k,l)
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properties(5) += c_k * mo_spread_y(k,l)
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properties(6) += c_k * mo_spread_z(k,l)
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enddo
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enddo
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end
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