mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
774 lines
18 KiB
Fortran
774 lines
18 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, phase
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double precision :: x, y, z, dx, dy, dz
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double precision :: a, d, e, fact_r
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if(j1b_type .eq. 3) then
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! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_r = 1.d0
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do j = 1, nucl_num
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a = j1b_pen(j)
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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d = dx*dx + dy*dy + dz*dz
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e = 1.d0 - dexp(-a*d)
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fact_r = fact_r * e
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enddo
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v_1b(ipoint) = fact_r
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enddo
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elseif(j1b_type .eq. 4) then
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! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_r = 1.d0
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do j = 1, nucl_num
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a = j1b_pen(j)
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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d = dx*dx + dy*dy + dz*dz
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fact_r = fact_r - j1b_pen_coef(j) * dexp(-a*d)
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enddo
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v_1b(ipoint) = fact_r
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enddo
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else
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print*, 'j1b_type = ', j1b_type, 'is not implemented for v_1b'
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stop
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, phase
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double precision :: x, y, z, dx, dy, dz, r2
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double precision :: a, d, e
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double precision :: fact_x, fact_y, fact_z
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double precision :: ax_der, ay_der, az_der, a_expo
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PROVIDE j1b_type
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if(j1b_type .eq. 3) then
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! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_x = 0.d0
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fact_y = 0.d0
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fact_z = 0.d0
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do i = 1, List_all_comb_b2_size
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phase = 0
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a_expo = 0.d0
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ax_der = 0.d0
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ay_der = 0.d0
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az_der = 0.d0
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do j = 1, nucl_num
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a = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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phase += List_all_comb_b2(j,i)
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a_expo += a * (dx*dx + dy*dy + dz*dz)
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ax_der += a * dx
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ay_der += a * dy
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az_der += a * dz
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enddo
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e = -2.d0 * (-1.d0)**dble(phase) * dexp(-a_expo)
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fact_x += e * ax_der
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fact_y += e * ay_der
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fact_z += e * az_der
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enddo
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v_1b_grad(1,ipoint) = fact_x
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v_1b_grad(2,ipoint) = fact_y
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v_1b_grad(3,ipoint) = fact_z
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enddo
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elseif(j1b_type .eq. 4) then
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! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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ax_der = 0.d0
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ay_der = 0.d0
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az_der = 0.d0
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do j = 1, nucl_num
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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r2 = dx*dx + dy*dy + dz*dz
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a = j1b_pen(j)
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e = a * j1b_pen_coef(j) * dexp(-a * r2)
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ax_der += e * dx
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ay_der += e * dy
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az_der += e * dz
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enddo
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v_1b_grad(1,ipoint) = 2.d0 * ax_der
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v_1b_grad(2,ipoint) = 2.d0 * ay_der
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v_1b_grad(3,ipoint) = 2.d0 * az_der
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enddo
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else
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print*, 'j1b_type = ', j1b_type, 'is not implemented'
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stop
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, v_1b_lapl, (n_points_final_grid)]
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implicit none
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integer :: ipoint, i, j, phase
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double precision :: x, y, z, dx, dy, dz
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double precision :: a, e, b
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double precision :: fact_r
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double precision :: ax_der, ay_der, az_der, a_expo
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_r = 0.d0
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do i = 1, List_all_comb_b2_size
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phase = 0
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b = 0.d0
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a_expo = 0.d0
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ax_der = 0.d0
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ay_der = 0.d0
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az_der = 0.d0
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do j = 1, nucl_num
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a = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
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dx = x - nucl_coord(j,1)
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dy = y - nucl_coord(j,2)
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dz = z - nucl_coord(j,3)
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phase += List_all_comb_b2(j,i)
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b += a
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a_expo += a * (dx*dx + dy*dy + dz*dz)
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ax_der += a * dx
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ay_der += a * dy
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az_der += a * dz
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enddo
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fact_r += (-1.d0)**dble(phase) * (-6.d0*b + 4.d0*(ax_der*ax_der + ay_der*ay_der + az_der*az_der) ) * dexp(-a_expo)
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enddo
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v_1b_lapl(ipoint) = fact_r
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, v_1b_list_b2, (n_points_final_grid)]
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implicit none
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integer :: i, ipoint
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double precision :: x, y, z, coef, expo, dx, dy, dz
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double precision :: fact_r
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PROVIDE List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_r = 0.d0
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do i = 1, List_all_comb_b2_size
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coef = List_all_comb_b2_coef(i)
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expo = List_all_comb_b2_expo(i)
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dx = x - List_all_comb_b2_cent(1,i)
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dy = y - List_all_comb_b2_cent(2,i)
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dz = z - List_all_comb_b2_cent(3,i)
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fact_r += coef * dexp(-expo * (dx*dx + dy*dy + dz*dz))
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enddo
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v_1b_list_b2(ipoint) = fact_r
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, v_1b_list_b3, (n_points_final_grid)]
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implicit none
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integer :: i, ipoint
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double precision :: x, y, z, coef, expo, dx, dy, dz
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double precision :: fact_r
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PROVIDE List_all_comb_b3_coef List_all_comb_b3_expo List_all_comb_b3_cent
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_r = 0.d0
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do i = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef(i)
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expo = List_all_comb_b3_expo(i)
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dx = x - List_all_comb_b3_cent(1,i)
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dy = y - List_all_comb_b3_cent(2,i)
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dz = z - List_all_comb_b3_cent(3,i)
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fact_r += coef * dexp(-expo * (dx*dx + dy*dy + dz*dz))
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enddo
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v_1b_list_b3(ipoint) = fact_r
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, v_1b_square_grad, (n_points_final_grid,3)]
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&BEGIN_PROVIDER [double precision, v_1b_square_lapl, (n_points_final_grid) ]
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implicit none
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integer :: ipoint, i
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double precision :: x, y, z, dx, dy, dz, r2
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double precision :: coef, expo, a_expo, tmp
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double precision :: fact_x, fact_y, fact_z, fact_r
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PROVIDE List_all_comb_b3_coef List_all_comb_b3_expo List_all_comb_b3_cent
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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fact_x = 0.d0
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fact_y = 0.d0
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fact_z = 0.d0
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fact_r = 0.d0
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do i = 1, List_all_comb_b3_size
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coef = List_all_comb_b3_coef(i)
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expo = List_all_comb_b3_expo(i)
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dx = x - List_all_comb_b3_cent(1,i)
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dy = y - List_all_comb_b3_cent(2,i)
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dz = z - List_all_comb_b3_cent(3,i)
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r2 = dx * dx + dy * dy + dz * dz
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a_expo = expo * r2
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tmp = coef * expo * dexp(-a_expo)
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fact_x += tmp * dx
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fact_y += tmp * dy
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fact_z += tmp * dz
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fact_r += tmp * (3.d0 - 2.d0 * a_expo)
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enddo
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v_1b_square_grad(ipoint,1) = -2.d0 * fact_x
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v_1b_square_grad(ipoint,2) = -2.d0 * fact_y
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v_1b_square_grad(ipoint,3) = -2.d0 * fact_z
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v_1b_square_lapl(ipoint) = -2.d0 * fact_r
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enddo
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END_PROVIDER
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! ---
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double precision function j12_mu_r12(r12)
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include 'constants.include.F'
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implicit none
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double precision, intent(in) :: r12
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double precision :: mu_r12
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mu_r12 = mu_erf * r12
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j12_mu_r12 = 0.5d0 * r12 * (1.d0 - derf(mu_r12)) - inv_sq_pi_2 * dexp(-mu_r12*mu_r12) / mu_erf
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return
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end function j12_mu_r12
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! ---
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double precision function jmu_modif(r1, r2)
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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double precision, external :: j12_mu, j12_nucl
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jmu_modif = j12_mu(r1, r2) * j12_nucl(r1, r2)
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return
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end function jmu_modif
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! ---
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double precision function j12_mu_gauss(r1, r2)
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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integer :: i
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double precision :: r12, coef, expo
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r12 = (r1(1) - r2(1)) * (r1(1) - r2(1)) &
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+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
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+ (r1(3) - r2(3)) * (r1(3) - r2(3))
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j12_mu_gauss = 0.d0
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do i = 1, n_max_fit_slat
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expo = expo_gauss_j_mu_x(i)
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coef = coef_gauss_j_mu_x(i)
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j12_mu_gauss += coef * dexp(-expo*r12)
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enddo
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return
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end function j12_mu_gauss
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! ---
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double precision function j12_nucl(r1, r2)
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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double precision, external :: j1b_nucl
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j12_nucl = j1b_nucl(r1) * j1b_nucl(r2)
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return
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end function j12_nucl
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! ---
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! ---------------------------------------------------------------------------------------
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double precision function grad_x_j1b_nucl_num(r)
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implicit none
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double precision, intent(in) :: r(3)
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double precision :: r_eps(3), eps, fp, fm, delta
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double precision, external :: j1b_nucl
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eps = 1d-6
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r_eps = r
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delta = max(eps, dabs(eps*r(1)))
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r_eps(1) = r_eps(1) + delta
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fp = j1b_nucl(r_eps)
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r_eps(1) = r_eps(1) - 2.d0 * delta
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fm = j1b_nucl(r_eps)
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grad_x_j1b_nucl_num = 0.5d0 * (fp - fm) / delta
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return
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end function grad_x_j1b_nucl_num
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double precision function grad_y_j1b_nucl_num(r)
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implicit none
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double precision, intent(in) :: r(3)
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double precision :: r_eps(3), eps, fp, fm, delta
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double precision, external :: j1b_nucl
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eps = 1d-6
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r_eps = r
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delta = max(eps, dabs(eps*r(2)))
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r_eps(2) = r_eps(2) + delta
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fp = j1b_nucl(r_eps)
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r_eps(2) = r_eps(2) - 2.d0 * delta
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fm = j1b_nucl(r_eps)
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grad_y_j1b_nucl_num = 0.5d0 * (fp - fm) / delta
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return
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end function grad_y_j1b_nucl_num
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double precision function grad_z_j1b_nucl_num(r)
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implicit none
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double precision, intent(in) :: r(3)
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double precision :: r_eps(3), eps, fp, fm, delta
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double precision, external :: j1b_nucl
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eps = 1d-6
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r_eps = r
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delta = max(eps, dabs(eps*r(3)))
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r_eps(3) = r_eps(3) + delta
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fp = j1b_nucl(r_eps)
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r_eps(3) = r_eps(3) - 2.d0 * delta
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fm = j1b_nucl(r_eps)
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grad_z_j1b_nucl_num = 0.5d0 * (fp - fm) / delta
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return
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end function grad_z_j1b_nucl_num
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! ---------------------------------------------------------------------------------------
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! ---
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double precision function lapl_j1b_nucl(r)
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implicit none
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double precision, intent(in) :: r(3)
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double precision :: r_eps(3), eps, fp, fm, delta
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double precision, external :: grad_x_j1b_nucl_num
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double precision, external :: grad_y_j1b_nucl_num
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double precision, external :: grad_z_j1b_nucl_num
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eps = 1d-5
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r_eps = r
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lapl_j1b_nucl = 0.d0
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! ---
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delta = max(eps, dabs(eps*r(1)))
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r_eps(1) = r_eps(1) + delta
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fp = grad_x_j1b_nucl_num(r_eps)
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r_eps(1) = r_eps(1) - 2.d0 * delta
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fm = grad_x_j1b_nucl_num(r_eps)
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r_eps(1) = r_eps(1) + delta
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lapl_j1b_nucl += 0.5d0 * (fp - fm) / delta
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! ---
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delta = max(eps, dabs(eps*r(2)))
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r_eps(2) = r_eps(2) + delta
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fp = grad_y_j1b_nucl_num(r_eps)
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r_eps(2) = r_eps(2) - 2.d0 * delta
|
|
fm = grad_y_j1b_nucl_num(r_eps)
|
|
r_eps(2) = r_eps(2) + delta
|
|
|
|
lapl_j1b_nucl += 0.5d0 * (fp - fm) / delta
|
|
|
|
! ---
|
|
|
|
delta = max(eps, dabs(eps*r(3)))
|
|
r_eps(3) = r_eps(3) + delta
|
|
fp = grad_z_j1b_nucl_num(r_eps)
|
|
r_eps(3) = r_eps(3) - 2.d0 * delta
|
|
fm = grad_z_j1b_nucl_num(r_eps)
|
|
r_eps(3) = r_eps(3) + delta
|
|
|
|
lapl_j1b_nucl += 0.5d0 * (fp - fm) / delta
|
|
|
|
! ---
|
|
|
|
return
|
|
end function lapl_j1b_nucl
|
|
|
|
! ---
|
|
|
|
! ---------------------------------------------------------------------------------------
|
|
|
|
double precision function grad1_x_jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: jmu_modif
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(1)))
|
|
|
|
r1_eps(1) = r1_eps(1) + delta
|
|
fp = jmu_modif(r1_eps, r2)
|
|
r1_eps(1) = r1_eps(1) - 2.d0 * delta
|
|
fm = jmu_modif(r1_eps, r2)
|
|
|
|
grad1_x_jmu_modif = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end function grad1_x_jmu_modif
|
|
|
|
double precision function grad1_y_jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: jmu_modif
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(2)))
|
|
|
|
r1_eps(2) = r1_eps(2) + delta
|
|
fp = jmu_modif(r1_eps, r2)
|
|
r1_eps(2) = r1_eps(2) - 2.d0 * delta
|
|
fm = jmu_modif(r1_eps, r2)
|
|
|
|
grad1_y_jmu_modif = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end function grad1_y_jmu_modif
|
|
|
|
double precision function grad1_z_jmu_modif(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: jmu_modif
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(3)))
|
|
|
|
r1_eps(3) = r1_eps(3) + delta
|
|
fp = jmu_modif(r1_eps, r2)
|
|
r1_eps(3) = r1_eps(3) - 2.d0 * delta
|
|
fm = jmu_modif(r1_eps, r2)
|
|
|
|
grad1_z_jmu_modif = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end function grad1_z_jmu_modif
|
|
|
|
! ---------------------------------------------------------------------------------------
|
|
|
|
! ---
|
|
|
|
! ---------------------------------------------------------------------------------------
|
|
|
|
double precision function grad1_x_j12_mu_num(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: j12_mu
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(1)))
|
|
|
|
r1_eps(1) = r1_eps(1) + delta
|
|
fp = j12_mu(r1_eps, r2)
|
|
r1_eps(1) = r1_eps(1) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
|
grad1_x_j12_mu_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end function grad1_x_j12_mu_num
|
|
|
|
double precision function grad1_y_j12_mu_num(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: j12_mu
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(2)))
|
|
|
|
r1_eps(2) = r1_eps(2) + delta
|
|
fp = j12_mu(r1_eps, r2)
|
|
r1_eps(2) = r1_eps(2) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
|
grad1_y_j12_mu_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end function grad1_y_j12_mu_num
|
|
|
|
double precision function grad1_z_j12_mu_num(r1, r2)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision :: r1_eps(3), eps, fp, fm, delta
|
|
double precision, external :: j12_mu
|
|
|
|
eps = 1d-7
|
|
r1_eps = r1
|
|
delta = max(eps, dabs(eps*r1(3)))
|
|
|
|
r1_eps(3) = r1_eps(3) + delta
|
|
fp = j12_mu(r1_eps, r2)
|
|
r1_eps(3) = r1_eps(3) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
|
grad1_z_j12_mu_num = 0.5d0 * (fp - fm) / delta
|
|
|
|
return
|
|
end function grad1_z_j12_mu_num
|
|
|
|
! ---------------------------------------------------------------------------------------
|
|
|
|
subroutine grad1_jmu_modif_num(r1, r2, grad)
|
|
|
|
implicit none
|
|
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision, intent(out) :: grad(3)
|
|
|
|
double precision :: tmp0, tmp1, tmp2, grad_u12(3)
|
|
|
|
double precision, external :: j12_mu
|
|
double precision, external :: j1b_nucl
|
|
double precision, external :: grad_x_j1b_nucl_num
|
|
double precision, external :: grad_y_j1b_nucl_num
|
|
double precision, external :: grad_z_j1b_nucl_num
|
|
|
|
call grad1_j12_mu(r1, r2, grad_u12)
|
|
|
|
tmp0 = j1b_nucl(r1)
|
|
tmp1 = j1b_nucl(r2)
|
|
tmp2 = j12_mu(r1, r2)
|
|
|
|
grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_j1b_nucl_num(r1)) * tmp1
|
|
grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_j1b_nucl_num(r1)) * tmp1
|
|
grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_j1b_nucl_num(r1)) * tmp1
|
|
|
|
return
|
|
end subroutine grad1_jmu_modif_num
|
|
|
|
! ---
|
|
|
|
subroutine get_tchint_rsdft_jastrow(x, y, dj)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: x(3), y(3)
|
|
double precision, intent(out) :: dj(3)
|
|
integer :: at
|
|
double precision :: a, mu_tmp, inv_sq_pi_2
|
|
double precision :: tmp_x, tmp_y, tmp_z, tmp
|
|
double precision :: dx2, dy2, pos(3), dxy, dxy2
|
|
double precision :: v1b_x, v1b_y
|
|
double precision :: u2b, grad1_u2b(3), grad1_v1b(3)
|
|
|
|
PROVIDE mu_erf
|
|
|
|
inv_sq_pi_2 = 0.5d0 / dsqrt(dacos(-1.d0))
|
|
|
|
dj = 0.d0
|
|
|
|
! double precision, external :: j12_mu, j1b_nucl
|
|
! v1b_x = j1b_nucl(x)
|
|
! v1b_y = j1b_nucl(y)
|
|
! call grad1_j1b_nucl(x, grad1_v1b)
|
|
! u2b = j12_mu(x, y)
|
|
! call grad1_j12_mu(x, y, grad1_u2b)
|
|
|
|
! 1b terms
|
|
v1b_x = 1.d0
|
|
v1b_y = 1.d0
|
|
tmp_x = 0.d0
|
|
tmp_y = 0.d0
|
|
tmp_z = 0.d0
|
|
do at = 1, nucl_num
|
|
|
|
a = j1b_pen(at)
|
|
pos(1) = nucl_coord(at,1)
|
|
pos(2) = nucl_coord(at,2)
|
|
pos(3) = nucl_coord(at,3)
|
|
|
|
dx2 = sum((x-pos)**2)
|
|
dy2 = sum((y-pos)**2)
|
|
tmp = dexp(-a*dx2) * a
|
|
|
|
v1b_x = v1b_x - dexp(-a*dx2)
|
|
v1b_y = v1b_y - dexp(-a*dy2)
|
|
|
|
tmp_x = tmp_x + tmp * (x(1) - pos(1))
|
|
tmp_y = tmp_y + tmp * (x(2) - pos(2))
|
|
tmp_z = tmp_z + tmp * (x(3) - pos(3))
|
|
end do
|
|
grad1_v1b(1) = 2.d0 * tmp_x
|
|
grad1_v1b(2) = 2.d0 * tmp_y
|
|
grad1_v1b(3) = 2.d0 * tmp_z
|
|
|
|
! 2b terms
|
|
dxy2 = sum((x-y)**2)
|
|
dxy = dsqrt(dxy2)
|
|
mu_tmp = mu_erf * dxy
|
|
u2b = 0.5d0 * dxy * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
|
|
|
|
if(dxy .lt. 1d-8) then
|
|
grad1_u2b(1) = 0.d0
|
|
grad1_u2b(2) = 0.d0
|
|
grad1_u2b(3) = 0.d0
|
|
else
|
|
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / dxy
|
|
grad1_u2b(1) = tmp * (x(1) - y(1))
|
|
grad1_u2b(2) = tmp * (x(2) - y(2))
|
|
grad1_u2b(3) = tmp * (x(3) - y(3))
|
|
endif
|
|
|
|
dj(1) = (grad1_u2b(1) * v1b_x + u2b * grad1_v1b(1)) * v1b_y
|
|
dj(2) = (grad1_u2b(2) * v1b_x + u2b * grad1_v1b(2)) * v1b_y
|
|
dj(3) = (grad1_u2b(3) * v1b_x + u2b * grad1_v1b(3)) * v1b_y
|
|
|
|
return
|
|
end subroutine get_tchint_rsdft_jastrow
|
|
|
|
! ---
|
|
|
|
|