added gradients of mu_mf

src/mu_of_r/mu_of_r_mean_field.irp.f

@@ -130,3 +130,42 @@ subroutine get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_de
  grad_f_mf_ab *= 2.D0
  grad_two_bod_dens *= 2.d0
 end
+
+subroutine mu_of_r_mean_field(r,mu_mf, dm)
+ implicit none
+  include 'constants.include.F'
+ double precision, intent(in) :: r(3)
+ double precision, intent(out):: mu_mf, dm
+ double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
+ call get_f_mf_ab(r,f_mf_ab,two_bod_dens, dm_a, dm_b)
+ dm = dm_a + dm_b
+ if(dabs(two_bod_dens).lt.1.d-10)then
+  mu_mf = 1.d+10
+ else
+  mu_mf = 0.5d0 * sqpi * f_mf_ab/two_bod_dens
+ endif
+end
+
+subroutine grad_mu_of_r_mean_field(r,mu_mf, dm, grad_mu_mf, grad_dm)
+ implicit none
+ include 'constants.include.F'
+ double precision, intent(in) :: r(3)
+ double precision, intent(out):: grad_mu_mf(3), grad_dm(3)
+ double precision, intent(out):: mu_mf, dm
+ double precision :: grad_f_mf_ab(3), grad_two_bod_dens(3),grad_dm_a(3), grad_dm_b(3)
+ double precision :: f_mf_ab,two_bod_dens, dm_a, dm_b
+ call get_grad_f_mf_ab(r,grad_f_mf_ab, grad_two_bod_dens,f_mf_ab,two_bod_dens, dm_a, dm_b,grad_dm_a, grad_dm_b)
+
+ dm = dm_a + dm_b
+ grad_dm(1:3) = grad_dm_a(1:3) + grad_dm_b(1:3)
+
+ if(dabs(two_bod_dens).lt.1.d-10)then
+  mu_mf = 1.d+10
+  grad_mu_mf = 0.d0
+ else
+  mu_mf = 0.5d0 * sqpi * f_mf_ab/two_bod_dens
+  grad_mu_mf(1:3) = 0.5d0 * sqpi * (grad_f_mf_ab(1:3) * two_bod_dens - f_mf_ab * grad_two_bod_dens(1:3))& 
+                                   /(two_bod_dens*two_bod_dens)
+ endif 
+
+end

src/mu_of_r/test_proj_op.irp.f

@@ -19,7 +19,8 @@ program projected_operators
 !  call test_f_ii_ia_aa_valence_ab
 ! call test
 !  call test_f_mean_field
- call test_grad_f_mean_field
+! call test_grad_f_mean_field
+ call test_grad_mu_mf
 end
 
 
@@ -129,3 +130,47 @@ subroutine test_grad_f_mean_field
  print*,accu_grad_dm_b
 
 end
+
+subroutine test_grad_mu_mf
+ implicit none
+ integer :: i_point,k
+ double precision :: weight,r(3),rbis(3)
+ double precision :: mu_mf, dm,grad_mu_mf(3), grad_dm(3)
+ double precision :: mu_mf_p, mu_mf_m, dm_m, dm_p, num_grad_mu_mf(3),dr, num_grad_dm(3)
+ double precision :: accu_mu, accu_dm, accu_grad_dm(3), accu_grad_mu_mf(3)
+ dr = 0.00001d0
+ accu_grad_mu_mf = 0.d0
+ accu_mu = 0.d0
+ accu_grad_dm = 0.d0
+ accu_dm = 0.d0
+ do i_point = 1, n_points_final_grid
+  r(1:3)   = final_grid_points(1:3,i_point)
+  weight = final_weight_at_r_vector(i_point)
+  call grad_mu_of_r_mean_field(r,mu_mf, dm, grad_mu_mf, grad_dm)
+  call mu_of_r_mean_field(r,mu_mf_p, dm_p)
+  accu_mu += weight*dabs(mu_mf_p - mu_mf)
+  accu_dm += weight*dabs(dm_p - dm)
+  do k = 1, 3
+   rbis = r
+   rbis(k) += dr
+   call mu_of_r_mean_field(rbis,mu_mf_p, dm_p)
+   rbis = r
+   rbis(k) -= dr
+   call mu_of_r_mean_field(rbis,mu_mf_m, dm_m)
+
+   num_grad_mu_mf(k) = (mu_mf_p - mu_mf_m)/(2.d0*dr)
+   num_grad_dm(k) = (dm_p - dm_m)/(2.d0*dr)
+  enddo
+  do k = 1, 3
+   accu_grad_dm(k)+= weight *dabs(num_grad_dm(k) - grad_dm(k))
+   accu_grad_mu_mf(k)+= weight *dabs(num_grad_mu_mf(k) - grad_mu_mf(k))
+  enddo
+ enddo
+ print*,'accu_mu = ',accu_mu
+ print*,'accu_dm = ',accu_dm
+ print*,'accu_grad_dm = '
+ print*, accu_grad_dm
+ print*,'accu_grad_mu_mf = '
+ print*, accu_grad_mu_mf
+
+end