mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 13:32:04 +02:00
641 lines
15 KiB
Fortran
641 lines
15 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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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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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
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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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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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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, d, 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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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(r1, r2)
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include 'constants.include.F'
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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double precision :: mu_r12, r12
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r12 = dsqrt( (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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mu_r12 = mu_erf * r12
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j12_mu = 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
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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 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 j1b_nucl(r)
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implicit none
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double precision, intent(in) :: r(3)
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integer :: i
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double precision :: a, d, e
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j1b_nucl = 1.d0
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do i = 1, nucl_num
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a = j1b_pen(i)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
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+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
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+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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e = 1.d0 - exp(-a*d)
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j1b_nucl = j1b_nucl * e
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enddo
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return
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end function j1b_nucl
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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(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 = 0.5d0 * (fp - fm) / delta
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return
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end function grad_x_j1b_nucl
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double precision function grad_y_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 :: 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 = 0.5d0 * (fp - fm) / delta
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return
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end function grad_y_j1b_nucl
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double precision function grad_z_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 :: 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 = 0.5d0 * (fp - fm) / delta
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return
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end function grad_z_j1b_nucl
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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
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double precision, external :: grad_y_j1b_nucl
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double precision, external :: grad_z_j1b_nucl
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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(r_eps)
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r_eps(1) = r_eps(1) - 2.d0 * delta
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fm = grad_x_j1b_nucl(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(r_eps)
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r_eps(2) = r_eps(2) - 2.d0 * delta
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fm = grad_y_j1b_nucl(r_eps)
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r_eps(2) = r_eps(2) + 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(3)))
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r_eps(3) = r_eps(3) + delta
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fp = grad_z_j1b_nucl(r_eps)
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r_eps(3) = r_eps(3) - 2.d0 * delta
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fm = grad_z_j1b_nucl(r_eps)
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r_eps(3) = r_eps(3) + delta
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lapl_j1b_nucl += 0.5d0 * (fp - fm) / delta
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! ---
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return
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end function lapl_j1b_nucl
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! ---
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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 function grad1_x_jmu_modif
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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 function grad1_y_jmu_modif
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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 function grad1_z_jmu_modif
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! ---------------------------------------------------------------------------------------
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! ---
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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 function grad1_x_j12_mu_num
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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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|
|
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r1_eps(2) = r1_eps(2) + delta
|
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fp = j12_mu(r1_eps, r2)
|
|
r1_eps(2) = r1_eps(2) - 2.d0 * delta
|
|
fm = j12_mu(r1_eps, r2)
|
|
|
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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_j12_mu_exc(r1, r2, grad)
|
|
|
|
implicit none
|
|
double precision, intent(in) :: r1(3), r2(3)
|
|
double precision, intent(out) :: grad(3)
|
|
double precision :: dx, dy, dz, r12, tmp
|
|
|
|
grad = 0.d0
|
|
|
|
dx = r1(1) - r2(1)
|
|
dy = r1(2) - r2(2)
|
|
dz = r1(3) - r2(3)
|
|
|
|
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
|
if(r12 .lt. 1d-10) return
|
|
|
|
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12
|
|
|
|
grad(1) = tmp * dx
|
|
grad(2) = tmp * dy
|
|
grad(3) = tmp * dz
|
|
|
|
return
|
|
end subroutine grad1_j12_mu_exc
|
|
|
|
! ---
|
|
|
|
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, tmp3, tmp4, grad_u12(3)
|
|
|
|
double precision, external :: j12_mu
|
|
double precision, external :: j1b_nucl
|
|
double precision, external :: grad_x_j1b_nucl
|
|
double precision, external :: grad_y_j1b_nucl
|
|
double precision, external :: grad_z_j1b_nucl
|
|
|
|
call grad1_j12_mu_exc(r1, r2, grad_u12)
|
|
|
|
tmp0 = j1b_nucl(r1)
|
|
tmp1 = j1b_nucl(r2)
|
|
tmp2 = j12_mu(r1, r2)
|
|
tmp3 = tmp0 * tmp1
|
|
tmp4 = tmp2 * tmp1
|
|
|
|
grad(1) = tmp3 * grad_u12(1) + tmp4 * grad_x_j1b_nucl(r1)
|
|
grad(2) = tmp3 * grad_u12(2) + tmp4 * grad_y_j1b_nucl(r1)
|
|
grad(3) = tmp3 * grad_u12(3) + tmp4 * grad_z_j1b_nucl(r1)
|
|
|
|
return
|
|
end subroutine grad1_jmu_modif_num
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|