349 lines
15 KiB
Fortran
349 lines
15 KiB
Fortran
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subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
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implicit none
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BEGIN_DOC
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! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
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! output : dm_a = alpha density evaluated at r(3)
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! output : dm_b = beta density evaluated at r(3)
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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integer :: istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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call give_all_aos_at_r(r,aos_array)
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do istate = 1, N_states
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aos_array_bis = aos_array
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! alpha density
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call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! beta density
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aos_array_bis = aos_array
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call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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enddo
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end
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subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
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BEGIN_DOC
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! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
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! output : dm_a = alpha density evaluated at r
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! output : dm_b = beta density evaluated at r
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! output : aos_array(i) = ao(i) evaluated at r
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END_DOC
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implicit none
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: aos_array(ao_num)
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integer :: istate
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double precision :: aos_array_bis(ao_num),u_dot_v
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call give_all_aos_at_r(r,aos_array)
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do istate = 1, N_states
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aos_array_bis = aos_array
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! alpha density
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! beta density
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aos_array_bis = aos_array
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call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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enddo
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end
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subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
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implicit none
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BEGIN_DOC
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! input:
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!
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! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output:
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!
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! * dm_a = alpha density evaluated at r
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! * dm_b = beta density evaluated at r
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! * aos_array(i) = ao(i) evaluated at r
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! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
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! * grad_dm_a(1) = X gradient of the beta density evaluated in r
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! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
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!
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
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double precision, intent(out) :: grad_aos_array(3,ao_num)
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integer :: i,j,istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
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call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
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do i = 1, ao_num
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do j = 1, 3
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aos_grad_array(i,j) = grad_aos_array(j,i)
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enddo
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enddo
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
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implicit none
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BEGIN_DOC
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! input:
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!
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! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output:
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!
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! * dm_a = alpha density evaluated at r
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! * dm_b = beta density evaluated at r
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! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
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! * grad_dm_a(1) = X gradient of the beta density evaluated in r
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!
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
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double precision :: grad_aos_array(3,ao_num)
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integer :: i,j,istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
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call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
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do i = 1, ao_num
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do j = 1, 3
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aos_grad_array(i,j) = grad_aos_array(j,i)
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enddo
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enddo
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! TODO : build the vector of chi_i(r) chi_j(r) and conscequently grad_i(r) grad_j(r)
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! : the same for gamma_ij and big dot product
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
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implicit none
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BEGIN_DOC
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! input:
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!
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! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output:
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!
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! * dm_a = alpha density evaluated at r
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! * dm_b = beta density evaluated at r
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! * aos_array(i) = ao(i) evaluated at r
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! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
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! * grad_dm_a(1) = X gradient of the beta density evaluated in r
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! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
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!
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
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double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
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double precision, intent(out) :: grad_aos_array(3,ao_num)
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double precision, intent(out) :: lapl_aos_array(3,ao_num)
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integer :: i,j,istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
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double precision :: aos_lapl_array(ao_num,3)
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call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
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do i = 1, ao_num
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do j = 1, 3
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aos_grad_array(i,j) = grad_aos_array(j,i)
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aos_lapl_array(i,j) = lapl_aos_array(j,i)
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enddo
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enddo
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
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lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
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lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
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lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
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! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
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lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
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lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
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lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
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! beta density
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call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
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lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
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lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
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lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
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! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
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lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
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lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
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lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
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implicit none
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BEGIN_DOC
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! input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
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! output : dm_a = alpha density evaluated at r(3) without the core orbitals
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! output : dm_b = beta density evaluated at r(3) without the core orbitals
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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integer :: istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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call give_all_aos_at_r(r,aos_array)
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do istate = 1, N_states
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aos_array_bis = aos_array
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! alpha density
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call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! beta density
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aos_array_bis = aos_array
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call dgemv('N',ao_num,ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),ao_num,aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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enddo
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end
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subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
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implicit none
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BEGIN_DOC
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! input:
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!
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! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output:
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!
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! * dm_a = alpha density evaluated at r without the core orbitals
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! * dm_b = beta density evaluated at r without the core orbitals
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! * aos_array(i) = ao(i) evaluated at r without the core orbitals
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! * grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
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! * grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
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! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
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!
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
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double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
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double precision, intent(out) :: grad_aos_array(3,ao_num)
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integer :: i,j,istate
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double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
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double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
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call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
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do i = 1, ao_num
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do j = 1, 3
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aos_grad_array(i,j) = grad_aos_array(j,i)
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enddo
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enddo
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do istate = 1, N_states
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! alpha density
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! aos_array_bis = \rho_ao * aos_array
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call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft_no_core(1,1,istate),size(one_e_dm_alpha_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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! beta density
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call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft_no_core(1,1,istate),size(one_e_dm_beta_ao_for_dft_no_core,1),aos_array,1,0.d0,aos_array_bis,1)
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dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
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! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
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grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
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grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
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grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
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! aos_grad_array_bis = \rho_ao * aos_grad_array
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enddo
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grad_dm_a *= 2.d0
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grad_dm_b *= 2.d0
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end
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