mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 19:05:29 +02:00
585 lines
13 KiB
Fortran
585 lines
13 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, env_val, (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(env_type .eq. "prod-gauss") 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 = env_expo(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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env_val(ipoint) = fact_r
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enddo
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elseif(env_type .eq. "sum-gauss") 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 = env_expo(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 - env_coef(j) * dexp(-a*d)
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enddo
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env_val(ipoint) = fact_r
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enddo
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else
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print *, ' Error in env_val: Unknown env_type = ', env_type
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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, env_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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if(env_type .eq. "prod-gauss") 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_env1s_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_env1s(j,i)) * env_expo(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_env1s(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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env_grad(1,ipoint) = fact_x
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env_grad(2,ipoint) = fact_y
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env_grad(3,ipoint) = fact_z
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enddo
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elseif(env_type .eq. "sum-gauss") 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 = env_expo(j)
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e = a * env_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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env_grad(1,ipoint) = 2.d0 * ax_der
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env_grad(2,ipoint) = 2.d0 * ay_der
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env_grad(3,ipoint) = 2.d0 * az_der
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enddo
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else
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print *, ' Error in env_grad: Unknown env_type = ', env_type
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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, env_square_grad, (n_points_final_grid,3)]
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&BEGIN_PROVIDER [double precision, env_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_env1s_square_coef List_env1s_square_expo List_env1s_square_cent
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if((env_type .eq. "prod-gauss") .or. (env_type .eq. "sum-gauss")) then
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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_env1s_square_size
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coef = List_env1s_square_coef(i)
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expo = List_env1s_square_expo(i)
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dx = x - List_env1s_square_cent(1,i)
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dy = y - List_env1s_square_cent(2,i)
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dz = z - List_env1s_square_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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env_square_grad(ipoint,1) = -2.d0 * fact_x
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env_square_grad(ipoint,2) = -2.d0 * fact_y
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env_square_grad(ipoint,3) = -2.d0 * fact_z
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env_square_lapl(ipoint) = -2.d0 * fact_r
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enddo
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else
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print *, ' Error in env_val_square_grad & env_val_square_lapl: Unknown env_type = ', env_type
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stop
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endif
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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
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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
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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
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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 :: env_nucl
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j12_nucl = env_nucl(r1) * env_nucl(r2)
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return
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end
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! ---
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double precision function grad_x_env_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 :: env_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 = env_nucl(r_eps)
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r_eps(1) = r_eps(1) - 2.d0 * delta
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fm = env_nucl(r_eps)
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grad_x_env_nucl_num = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad_y_env_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 :: env_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 = env_nucl(r_eps)
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r_eps(2) = r_eps(2) - 2.d0 * delta
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fm = env_nucl(r_eps)
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grad_y_env_nucl_num = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad_z_env_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 :: env_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 = env_nucl(r_eps)
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r_eps(3) = r_eps(3) - 2.d0 * delta
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fm = env_nucl(r_eps)
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grad_z_env_nucl_num = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function lapl_env_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_env_nucl_num
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double precision, external :: grad_y_env_nucl_num
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double precision, external :: grad_z_env_nucl_num
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eps = 1d-5
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r_eps = r
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lapl_env_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_env_nucl_num(r_eps)
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r_eps(1) = r_eps(1) - 2.d0 * delta
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fm = grad_x_env_nucl_num(r_eps)
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r_eps(1) = r_eps(1) + delta
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lapl_env_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_env_nucl_num(r_eps)
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r_eps(2) = r_eps(2) - 2.d0 * delta
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fm = grad_y_env_nucl_num(r_eps)
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r_eps(2) = r_eps(2) + delta
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lapl_env_nucl += 0.5d0 * (fp - fm) / delta
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! ---
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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 = grad_z_env_nucl_num(r_eps)
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r_eps(3) = r_eps(3) - 2.d0 * delta
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fm = grad_z_env_nucl_num(r_eps)
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r_eps(3) = r_eps(3) + delta
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lapl_env_nucl += 0.5d0 * (fp - fm) / delta
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! ---
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return
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end
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! ---
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double precision function grad1_x_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 :: r1_eps(3), eps, fp, fm, delta
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double precision, external :: jmu_modif
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eps = 1d-7
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r1_eps = r1
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delta = max(eps, dabs(eps*r1(1)))
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r1_eps(1) = r1_eps(1) + delta
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fp = jmu_modif(r1_eps, r2)
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r1_eps(1) = r1_eps(1) - 2.d0 * delta
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fm = jmu_modif(r1_eps, r2)
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grad1_x_jmu_modif = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad1_y_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 :: r1_eps(3), eps, fp, fm, delta
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double precision, external :: jmu_modif
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eps = 1d-7
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r1_eps = r1
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delta = max(eps, dabs(eps*r1(2)))
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r1_eps(2) = r1_eps(2) + delta
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fp = jmu_modif(r1_eps, r2)
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r1_eps(2) = r1_eps(2) - 2.d0 * delta
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fm = jmu_modif(r1_eps, r2)
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grad1_y_jmu_modif = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad1_z_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 :: r1_eps(3), eps, fp, fm, delta
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double precision, external :: jmu_modif
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eps = 1d-7
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r1_eps = r1
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delta = max(eps, dabs(eps*r1(3)))
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r1_eps(3) = r1_eps(3) + delta
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fp = jmu_modif(r1_eps, r2)
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r1_eps(3) = r1_eps(3) - 2.d0 * delta
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fm = jmu_modif(r1_eps, r2)
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grad1_z_jmu_modif = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad1_x_j12_mu_num(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 :: r1_eps(3), eps, fp, fm, delta
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double precision, external :: j12_mu
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eps = 1d-7
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r1_eps = r1
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delta = max(eps, dabs(eps*r1(1)))
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r1_eps(1) = r1_eps(1) + delta
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fp = j12_mu(r1_eps, r2)
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r1_eps(1) = r1_eps(1) - 2.d0 * delta
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fm = j12_mu(r1_eps, r2)
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grad1_x_j12_mu_num = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad1_y_j12_mu_num(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 :: r1_eps(3), eps, fp, fm, delta
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double precision, external :: j12_mu
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eps = 1d-7
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r1_eps = r1
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delta = max(eps, dabs(eps*r1(2)))
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r1_eps(2) = r1_eps(2) + delta
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fp = j12_mu(r1_eps, r2)
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r1_eps(2) = r1_eps(2) - 2.d0 * delta
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fm = j12_mu(r1_eps, r2)
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grad1_y_j12_mu_num = 0.5d0 * (fp - fm) / delta
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return
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end
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! ---
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double precision function grad1_z_j12_mu_num(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 :: r1_eps(3), eps, fp, fm, delta
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double precision, external :: j12_mu
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eps = 1d-7
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r1_eps = r1
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delta = max(eps, dabs(eps*r1(3)))
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|
|
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r1_eps(3) = r1_eps(3) + delta
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fp = j12_mu(r1_eps, r2)
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r1_eps(3) = r1_eps(3) - 2.d0 * delta
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fm = j12_mu(r1_eps, r2)
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|
|
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grad1_z_j12_mu_num = 0.5d0 * (fp - fm) / delta
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|
|
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return
|
|
end
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! ---
|
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subroutine grad1_jmu_modif_num(r1, r2, grad)
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|
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implicit none
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|
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double precision, intent(in) :: r1(3), r2(3)
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double precision, intent(out) :: grad(3)
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|
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double precision :: tmp0, tmp1, tmp2, grad_u12(3)
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|
|
|
double precision, external :: j12_mu
|
|
double precision, external :: env_nucl
|
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double precision, external :: grad_x_env_nucl_num
|
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double precision, external :: grad_y_env_nucl_num
|
|
double precision, external :: grad_z_env_nucl_num
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|
|
|
call grad1_j12_mu(r1, r2, grad_u12)
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|
|
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tmp0 = env_nucl(r1)
|
|
tmp1 = env_nucl(r2)
|
|
tmp2 = j12_mu(r1, r2)
|
|
|
|
grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_env_nucl_num(r1)) * tmp1
|
|
grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_env_nucl_num(r1)) * tmp1
|
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grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_env_nucl_num(r1)) * tmp1
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|
|
|
return
|
|
end
|
|
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|
! ---
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