mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:02:20 +01:00
392 lines
9.2 KiB
Fortran
392 lines
9.2 KiB
Fortran
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, tc_scf_dm_in_r, (n_points_final_grid) ]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, j
|
||
|
|
|
||
|
|
tc_scf_dm_in_r = 0.d0
|
||
|
|
do i = 1, n_points_final_grid
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
tc_scf_dm_in_r(i) += mos_r_in_r_array(j,i) * mos_l_in_r_array(j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, w_sum_in_r, (n_points_final_grid, 3)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: ipoint, j, xi
|
||
|
|
|
||
|
|
w_sum_in_r = 0.d0
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
!w_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,j)
|
||
|
|
w_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, ww_sum_in_r, (n_points_final_grid, 3)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: ipoint, j, xi
|
||
|
|
double precision :: tmp
|
||
|
|
|
||
|
|
ww_sum_in_r = 0.d0
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
tmp = x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||
|
|
ww_sum_in_r(ipoint,xi) += tmp * tmp
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, W1_r_in_r, (n_points_final_grid, 3, mo_num)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, j, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
|
||
|
|
W1_r_in_r = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
W1_r_in_r(ipoint,xi,i) += mos_r_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, W1_l_in_r, (n_points_final_grid, 3, mo_num)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, j, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
|
||
|
|
W1_l_in_r = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
W1_l_in_r(ipoint,xi,i) += mos_l_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, W1_in_r, (n_points_final_grid, 3)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: j, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
|
||
|
|
W1_in_r = 0.d0
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
W1_in_r(ipoint,xi) += W1_l_in_r(ipoint,xi,j) * mos_r_in_r_array_transp(ipoint,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, W1_diag_in_r, (n_points_final_grid, 3)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: j, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
|
||
|
|
W1_diag_in_r = 0.d0
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
W1_diag_in_r(ipoint,xi) += mos_r_in_r_array_transp(ipoint,j) * mos_l_in_r_array_transp(ipoint,j) * x_W_ki_bi_ortho_erf_rk_diag(ipoint,xi,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, v_sum_in_r, (n_points_final_grid, 3)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, j, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
v_sum_in_r = 0.d0
|
||
|
|
do i = 1, elec_beta_num
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
v_sum_in_r(ipoint,xi) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, W1_W1_r_in_r, (n_points_final_grid, 3, mo_num)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, m, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
|
||
|
|
W1_W1_r_in_r = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do m = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
W1_W1_r_in_r(ipoint,xi,i) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,m,i) * W1_r_in_r(ipoint,xi,m)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, W1_W1_l_in_r, (n_points_final_grid, 3, mo_num)]
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: i, j, xi, ipoint
|
||
|
|
|
||
|
|
! TODO: call lapack
|
||
|
|
|
||
|
|
W1_W1_l_in_r = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
W1_W1_l_in_r(ipoint,xi,i) += x_W_ki_bi_ortho_erf_rk(ipoint,xi,i,j) * W1_l_in_r(ipoint,xi,j)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine direct_term_imj_bi_ortho(a, i, integral)
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes sum_(j,m = 1, elec_beta_num) < a m j | i m j > with bi ortho mos
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i, a
|
||
|
|
double precision, intent(out) :: integral
|
||
|
|
|
||
|
|
integer :: ipoint, xi
|
||
|
|
double precision :: weight, tmp
|
||
|
|
|
||
|
|
integral = 0.d0
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
weight = final_weight_at_r_vector(ipoint)
|
||
|
|
!integral += ( mos_l_in_r_array(a,ipoint) * mos_r_in_r_array(i,ipoint) * w_sum_in_r(ipoint,xi) * w_sum_in_r(ipoint,xi) &
|
||
|
|
! + 2.d0 * tc_scf_dm_in_r(ipoint) * w_sum_in_r(ipoint,xi) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) ) * weight
|
||
|
|
|
||
|
|
tmp = w_sum_in_r(ipoint,xi)
|
||
|
|
|
||
|
|
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * tmp * tmp &
|
||
|
|
+ 2.d0 * tc_scf_dm_in_r(ipoint) * tmp * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) &
|
||
|
|
) * weight
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine exch_term_jmi_bi_ortho(a, i, integral)
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes sum_(j,m = 1, elec_beta_num) < a m j | j m i > with bi ortho mos
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i, a
|
||
|
|
double precision, intent(out) :: integral
|
||
|
|
|
||
|
|
integer :: ipoint, xi, j
|
||
|
|
double precision :: weight, tmp
|
||
|
|
|
||
|
|
integral = 0.d0
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
weight = final_weight_at_r_vector(ipoint)
|
||
|
|
|
||
|
|
tmp = 0.d0
|
||
|
|
do j = 1, elec_beta_num
|
||
|
|
tmp = tmp + x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,j) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,j,i)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_r_in_r(ipoint,xi,i) * w_sum_in_r(ipoint,xi) &
|
||
|
|
+ tc_scf_dm_in_r(ipoint) * tmp &
|
||
|
|
+ mos_r_in_r_array_transp(ipoint,i) * W1_l_in_r(ipoint,xi,a) * w_sum_in_r(ipoint,xi) &
|
||
|
|
) * weight
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine exch_term_ijm_bi_ortho(a, i, integral)
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes sum_(j,m = 1, elec_beta_num) < a m j | i j m > with bi ortho mos
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i, a
|
||
|
|
double precision, intent(out) :: integral
|
||
|
|
|
||
|
|
integer :: ipoint, xi
|
||
|
|
double precision :: weight
|
||
|
|
|
||
|
|
integral = 0.d0
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
weight = final_weight_at_r_vector(ipoint)
|
||
|
|
|
||
|
|
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * v_sum_in_r(ipoint,xi) &
|
||
|
|
+ 2.d0 * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) * W1_in_r(ipoint,xi) &
|
||
|
|
) * weight
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine direct_term_ijj_bi_ortho(a, i, integral)
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes sum_(j = 1, elec_beta_num) < a j j | i j j > with bi ortho mos
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i, a
|
||
|
|
double precision, intent(out) :: integral
|
||
|
|
|
||
|
|
integer :: ipoint, xi
|
||
|
|
double precision :: weight
|
||
|
|
|
||
|
|
integral = 0.d0
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
weight = final_weight_at_r_vector(ipoint)
|
||
|
|
|
||
|
|
integral += ( mos_l_in_r_array_transp(ipoint,a) * mos_r_in_r_array_transp(ipoint,i) * ww_sum_in_r(ipoint,xi) &
|
||
|
|
+ 2.d0 * W1_diag_in_r(ipoint, xi) * x_W_ki_bi_ortho_erf_rk(ipoint,xi,a,i) &
|
||
|
|
) * weight
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine cyclic_term_jim_bi_ortho(a, i, integral)
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes sum_(j,m = 1, elec_beta_num) < a m j | j i m > with bi ortho mos
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i, a
|
||
|
|
double precision, intent(out) :: integral
|
||
|
|
|
||
|
|
integer :: ipoint, xi
|
||
|
|
double precision :: weight
|
||
|
|
|
||
|
|
integral = 0.d0
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
weight = final_weight_at_r_vector(ipoint)
|
||
|
|
|
||
|
|
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_W1_r_in_r(ipoint,xi,i) &
|
||
|
|
+ W1_W1_l_in_r(ipoint,xi,a) * mos_r_in_r_array_transp(ipoint,i) &
|
||
|
|
+ W1_l_in_r(ipoint,xi,a) * W1_r_in_r(ipoint,xi,i) &
|
||
|
|
) * weight
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine cyclic_term_mji_bi_ortho(a, i, integral)
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! computes sum_(j,m = 1, elec_beta_num) < a m j | m j i > with bi ortho mos
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i, a
|
||
|
|
double precision, intent(out) :: integral
|
||
|
|
|
||
|
|
integer :: ipoint, xi
|
||
|
|
double precision :: weight
|
||
|
|
|
||
|
|
integral = 0.d0
|
||
|
|
do xi = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
weight = final_weight_at_r_vector(ipoint)
|
||
|
|
|
||
|
|
integral += ( mos_l_in_r_array_transp(ipoint,a) * W1_W1_r_in_r(ipoint,xi,i) &
|
||
|
|
+ W1_l_in_r(ipoint,xi,a) * W1_r_in_r(ipoint,xi,i) &
|
||
|
|
+ W1_W1_l_in_r(ipoint,xi,a) * mos_r_in_r_array_transp(ipoint,i) &
|
||
|
|
) * weight
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|