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https://github.com/QuantumPackage/qp2.git
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69 lines
2.9 KiB
Fortran
69 lines
2.9 KiB
Fortran
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BEGIN_PROVIDER [double precision, effective_spin_dm, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, grad_effective_spin_dm, (3,n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! effective_spin_dm(r_i) = \sqrt( n(r)^2 - 4 * ontop(r) )
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! effective spin density obtained from the total density and on-top pair density
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! see equation (6) of Phys. Chem. Chem. Phys., 2015, 17, 22412--22422 | 22413
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END_DOC
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provide total_cas_on_top_density
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integer :: i_point,i_state,i
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double precision :: n2,m2,thr
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thr = 1.d-14
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effective_spin_dm = 0.d0
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grad_effective_spin_dm = 0.d0
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do i_state = 1, N_states
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do i_point = 1, n_points_final_grid
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n2 = (one_e_dm_and_grad_alpha_in_r(4,i_point,i_state) + one_e_dm_and_grad_beta_in_r(4,i_point,i_state))
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! density squared
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n2 = n2 * n2
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if(n2 - 4.D0 * total_cas_on_top_density(i_point,i_state).gt.thr)then
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effective_spin_dm(i_point,i_state) = dsqrt(n2 - 4.D0 * total_cas_on_top_density(i_point,i_state))
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if(isnan(effective_spin_dm(i_point,i_state)))then
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print*,'isnan(effective_spin_dm(i_point,i_state)'
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stop
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endif
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m2 = effective_spin_dm(i_point,i_state)
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m2 = 0.5d0 / m2 ! 1/(2 * sqrt(n(r)^2 - 4 * ontop(r)) )
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do i = 1, 3
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grad_effective_spin_dm(i,i_point,i_state) = m2 * ( one_e_stuff_for_pbe(i,i_point,i_state) - 4.d0 * grad_total_cas_on_top_density(i,i_point,i_state) )
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enddo
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else
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effective_spin_dm(i_point,i_state) = 0.d0
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grad_effective_spin_dm(:,i_point,i_state) = 0.d0
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, effective_alpha_dm, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, effective_beta_dm, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, grad_effective_alpha_dm, (3,n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, grad_effective_beta_dm, (3,n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! effective_alpha_dm(r_i) = 1/2 * (effective_spin_dm(r_i) + n(r_i))
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! effective_beta_dm(r_i) = 1/2 * (-effective_spin_dm(r_i) + n(r_i))
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END_DOC
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provide total_cas_on_top_density
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integer :: i_point,i_state,i
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double precision :: n,grad_n
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do i_state = 1, N_states
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do i_point = 1, n_points_final_grid
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n = (one_e_dm_and_grad_alpha_in_r(4,i_point,i_state) + one_e_dm_and_grad_beta_in_r(4,i_point,i_state))
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effective_alpha_dm(i_point,i_state) = 0.5d0 * (n + effective_spin_dm(i_point,i_state))
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effective_beta_dm(i_point,i_state) = 0.5d0 * (n - effective_spin_dm(i_point,i_state))
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do i = 1, 3
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grad_n = (one_e_dm_and_grad_alpha_in_r(i,i_point,i_state) + one_e_dm_and_grad_beta_in_r(i,i_point,i_state))
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grad_effective_alpha_dm(i,i_point,i_state) = 0.5d0 * (grad_n + grad_effective_spin_dm(i,i_point,i_state) )
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grad_effective_beta_dm(i,i_point,i_state) = 0.5d0 * (grad_n - grad_effective_spin_dm(i,i_point,i_state) )
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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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