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added gradients of the squared of the total density

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Emmanuel Giner LCT 2019-06-04 19:35:09 +02:00
parent 4093466b95
commit 71c186e67a
1 changed files with 5 additions and 1 deletions
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6
src/dft_utils_in_r/dm_in_r.irp.f
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@ -352,12 +352,13 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_dm_squared_at_r, (3,n_points_final_grid,N_states) ]
BEGIN_DOC
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
! one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
! where r_i is the ith point of the grid and istate is the state number
END_DOC
implicit none
@ -386,6 +387,9 @@ END_PROVIDER
one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate)
one_e_grad_dm_squared_at_r(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
one_e_grad_dm_squared_at_r(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
one_e_grad_dm_squared_at_r(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
enddo
enddo