2024-01-15 23:35:26 +01:00
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! ---
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2024-01-16 23:10:44 +01:00
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subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
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implicit none
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integer , intent(in) :: dim_fit
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double precision, intent(out) :: coef_fit(dim_fit)
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integer :: i, ipoint
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double precision :: g
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double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
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double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
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double precision, allocatable :: u1e_tmp(:)
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PROVIDE j1e_type
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PROVIDE int2_u2e_ao
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PROVIDE elec_alpha_num elec_beta_num elec_num
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PROVIDE mo_coef
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PROVIDE ao_overlap
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! --- --- ---
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! get u1e(r)
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allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
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call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pa, size(Pa, 1))
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if(elec_alpha_num .eq. elec_beta_num) then
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Pb = Pa
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else
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call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pb, size(Pb, 1))
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endif
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Pt = Pa + Pb
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allocate(u1e_tmp(n_points_final_grid))
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2024-01-17 01:59:15 +01:00
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g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao, ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
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2024-01-16 23:10:44 +01:00
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FREE int2_u2e_ao
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deallocate(Pa, Pb, Pt)
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! --- --- ---
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! get A & b
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allocate(A(ao_num,ao_num), b(ao_num))
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A(1:ao_num,1:ao_num) = ao_overlap(1:ao_num,1:ao_num)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, ipoint) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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b(i) = 0.d0
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do ipoint = 1, n_points_final_grid
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b(i) = b(i) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * u1e_tmp(ipoint)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(u1e_tmp)
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! --- --- ---
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! solve Ax = b
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allocate(A_inv(ao_num,ao_num))
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call get_inverse(A, ao_num, ao_num, A_inv, ao_num)
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deallocate(A)
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! coef_fit = A_inv x b
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call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
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2024-01-17 01:59:15 +01:00
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!integer :: j, k
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!double precision :: tmp
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!print *, ' check A_inv'
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!do i = 1, ao_num
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! tmp = 0.d0
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! do j = 1, ao_num
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! tmp += ao_overlap(i,j) * coef_fit(j)
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! enddo
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! tmp = tmp - b(i)
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! print*, i, tmp
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!enddo
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2024-01-16 23:10:44 +01:00
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deallocate(A_inv, b)
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return
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end
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! ---
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