117 lines
5.7 KiB
Fortran
117 lines
5.7 KiB
Fortran
BEGIN_PROVIDER [double precision, one_e_dm_and_grad_alpha_in_r, (4,n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, scal_prod_grad_one_e_dm_ab, (n_points_final_grid,N_states) ]
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&BEGIN_PROVIDER [double precision, one_e_stuff_for_pbe, (3,n_points_final_grid,N_states) ]
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BEGIN_DOC
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! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
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!
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! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
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!
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! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
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!
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! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
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!
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! 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
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!
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! scal_prod_grad_one_e_dm_ab(i,istate) = grad n_alpha(r_i) . grad n_beta(r_i)
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!
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! where r_i is the ith point of the grid and istate is the state number
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!
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! !!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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END_DOC
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implicit none
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integer :: i,j,k,l,m,istate
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double precision :: contrib
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double precision :: r(3)
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double precision, allocatable :: aos_array(:),grad_aos_array(:,:)
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double precision, allocatable :: dm_a(:),dm_b(:), dm_a_grad(:,:), dm_b_grad(:,:)
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allocate(dm_a(N_states),dm_b(N_states), dm_a_grad(3,N_states), dm_b_grad(3,N_states))
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allocate(aos_array(ao_num),grad_aos_array(3,ao_num))
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP SHARED(n_points_final_grid,final_grid_points,N_states, &
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!$OMP one_e_dm_and_grad_alpha_in_r,one_e_dm_and_grad_beta_in_r, &
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!$OMP one_e_grad_2_dm_alpha_at_r,one_e_grad_2_dm_beta_at_r, &
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!$OMP scal_prod_grad_one_e_dm_ab,one_e_stuff_for_pbe) &
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!$OMP PRIVATE (istate,i,r,dm_a,dm_b,dm_a_grad,dm_b_grad,aos_array, grad_aos_array)
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
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! alpha/beta density
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dm_a(istate) = max(dm_a(istate),1.d-12)
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dm_b(istate) = max(dm_b(istate),1.d-12)
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one_e_dm_and_grad_alpha_in_r(4,i,istate) = dm_a(istate)
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one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
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! alpha/beta density gradients
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one_e_dm_and_grad_alpha_in_r(1,i,istate) = dm_a_grad(1,istate)
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one_e_dm_and_grad_alpha_in_r(2,i,istate) = dm_a_grad(2,istate)
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one_e_dm_and_grad_alpha_in_r(3,i,istate) = dm_a_grad(3,istate)
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one_e_dm_and_grad_beta_in_r(1,i,istate) = dm_b_grad(1,istate)
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one_e_dm_and_grad_beta_in_r(2,i,istate) = dm_b_grad(2,istate)
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one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
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! alpha/beta squared of the gradients
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one_e_grad_2_dm_alpha_at_r(i,istate) = dm_a_grad(1,istate) * dm_a_grad(1,istate) &
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+ dm_a_grad(2,istate) * dm_a_grad(2,istate) &
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+ dm_a_grad(3,istate) * dm_a_grad(3,istate)
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one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) &
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+ dm_b_grad(2,istate) * dm_b_grad(2,istate) &
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+ dm_b_grad(3,istate) * dm_b_grad(3,istate)
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! scalar product between alpha and beta density gradient
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scal_prod_grad_one_e_dm_ab(i,istate) = dm_a_grad(1,istate) * dm_b_grad(1,istate) &
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+ dm_a_grad(2,istate) * dm_b_grad(2,istate) &
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+ dm_a_grad(3,istate) * dm_b_grad(3,istate)
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! some stuffs needed for GGA type potentials
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one_e_stuff_for_pbe(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) &
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* (dm_a(istate) + dm_b(istate))
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one_e_stuff_for_pbe(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) &
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* (dm_a(istate) + dm_b(istate))
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one_e_stuff_for_pbe(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) &
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* (dm_a(istate) + dm_b(istate))
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enddo
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enddo
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!$OMP END PARALLEL DO
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! print*,'density and gradients provided'
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END_PROVIDER
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BEGIN_PROVIDER [double precision, elec_beta_num_grid_becke , (N_states) ]
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&BEGIN_PROVIDER [double precision, elec_alpha_num_grid_becke , (N_states) ]
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&BEGIN_PROVIDER [double precision, elec_num_grid_becke , (N_states) ]
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implicit none
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BEGIN_DOC
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! number of electrons when the one-e alpha/beta densities are numerically integrated on the DFT grid
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!
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! !!!!! WARNING !!!! if no_core_density = .True. then all core electrons are removed
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END_DOC
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integer :: i,istate
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double precision :: r(3),weight
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do istate = 1, N_states
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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weight = final_weight_at_r_vector(i)
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elec_alpha_num_grid_becke(istate) += one_e_dm_and_grad_alpha_in_r(4,i,istate) * weight
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elec_beta_num_grid_becke(istate) += one_e_dm_and_grad_beta_in_r(4,i,istate) * weight
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enddo
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elec_num_grid_becke(istate) = elec_alpha_num_grid_becke(istate) + elec_beta_num_grid_becke(istate)
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enddo
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END_PROVIDER
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