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j1b_type 4/104 modif
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@ -62,6 +62,7 @@ END_PROVIDER
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double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
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double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
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provide j1b_pen
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provide j1b_pen
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provide j1b_pen_coef
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List_all_comb_b2_coef = 0.d0
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List_all_comb_b2_coef = 0.d0
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List_all_comb_b2_expo = 0.d0
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List_all_comb_b2_expo = 0.d0
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@ -127,8 +128,8 @@ END_PROVIDER
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List_all_comb_b2_expo( 1) = 0.d0
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List_all_comb_b2_expo( 1) = 0.d0
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List_all_comb_b2_cent(1:3,1) = 0.d0
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List_all_comb_b2_cent(1:3,1) = 0.d0
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do i = 1, nucl_num
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do i = 1, nucl_num
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List_all_comb_b2_coef( i+1) = -1.d0
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List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
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List_all_comb_b2_expo( i+1) = j1b_pen( i)
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List_all_comb_b2_expo( i+1) = j1b_pen(i)
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List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
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List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
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List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
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List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
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List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
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List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
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@ -225,6 +226,7 @@ END_PROVIDER
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double precision :: dx, dy, dz, r2
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double precision :: dx, dy, dz, r2
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provide j1b_pen
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provide j1b_pen
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provide j1b_pen_coef
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List_all_comb_b3_coef = 0.d0
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List_all_comb_b3_coef = 0.d0
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List_all_comb_b3_expo = 0.d0
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List_all_comb_b3_expo = 0.d0
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@ -296,8 +298,8 @@ END_PROVIDER
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do i = 1, nucl_num
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do i = 1, nucl_num
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ii = ii + 1
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ii = ii + 1
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List_all_comb_b3_coef( ii) = -2.d0
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List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
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List_all_comb_b3_expo( ii) = j1b_pen( i)
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List_all_comb_b3_expo( ii) = j1b_pen(i)
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List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
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List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
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List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
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List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
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List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
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List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
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@ -305,7 +307,7 @@ END_PROVIDER
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do i = 1, nucl_num
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do i = 1, nucl_num
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ii = ii + 1
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ii = ii + 1
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List_all_comb_b3_coef( ii) = 1.d0
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List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
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List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
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List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
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List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
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List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
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List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
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List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
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@ -337,7 +339,7 @@ END_PROVIDER
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ii = ii + 1
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ii = ii + 1
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! x 2 to avoid doing integrals twice
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! x 2 to avoid doing integrals twice
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List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
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List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
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List_all_comb_b3_expo( ii) = tmp3
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List_all_comb_b3_expo( ii) = tmp3
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List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
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List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
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List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
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List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
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@ -35,7 +35,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
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elseif(j1b_type .eq. 4) then
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elseif(j1b_type .eq. 4) then
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! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
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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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do ipoint = 1, n_points_final_grid
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@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
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dz = z - nucl_coord(j,3)
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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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d = dx*dx + dy*dy + dz*dz
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fact_r = fact_r - dexp(-a*d)
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fact_r = fact_r - j1b_pen_coef(j) * dexp(-a*d)
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enddo
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enddo
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v_1b(ipoint) = fact_r
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v_1b(ipoint) = fact_r
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@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
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elseif(j1b_type .eq. 4) then
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elseif(j1b_type .eq. 4) then
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! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
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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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do ipoint = 1, n_points_final_grid
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@ -144,7 +144,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
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r2 = dx*dx + dy*dy + dz*dz
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r2 = dx*dx + dy*dy + dz*dz
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a = j1b_pen(j)
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a = j1b_pen(j)
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e = a * dexp(-a * r2)
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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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ax_der += e * dx
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ay_der += e * dy
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ay_der += e * dy
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@ -296,7 +296,7 @@ double precision function j1b_nucl(r)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
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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(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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+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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j1b_nucl = j1b_nucl - dexp(-a*d)
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j1b_nucl = j1b_nucl - j1b_pen_coef(i) * dexp(-a*d)
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enddo
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enddo
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elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
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elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
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@ -363,7 +363,7 @@ double precision function j1b_nucl_square(r)
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d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
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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(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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+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
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j1b_nucl_square = j1b_nucl_square - dexp(-a*d)
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j1b_nucl_square = j1b_nucl_square - j1b_pen_coef(i) * dexp(-a*d)
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enddo
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enddo
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j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
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j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
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@ -475,7 +475,7 @@ subroutine grad1_j1b_nucl(r, grad)
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y = r(2) - nucl_coord(i,2)
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y = r(2) - nucl_coord(i,2)
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z = r(3) - nucl_coord(i,3)
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z = r(3) - nucl_coord(i,3)
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d = x*x + y*y + z*z
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d = x*x + y*y + z*z
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e = a * dexp(-a*d)
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e = a * j1b_pen_coef(i) * dexp(-a*d)
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fact_x += e * x
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fact_x += e * x
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fact_y += e * y
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fact_y += e * y
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@ -130,6 +130,12 @@ doc: exponents of the 1-body Jastrow
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interface: ezfio
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interface: ezfio
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size: (nuclei.nucl_num)
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size: (nuclei.nucl_num)
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[j1b_pen_coef]
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type: double precision
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doc: coefficients of the 1-body Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[j1b_coeff]
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[j1b_coeff]
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type: double precision
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type: double precision
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doc: coeff of the 1-body Jastrow
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doc: coeff of the 1-body Jastrow
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@ -1,17 +1,22 @@
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! ---
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! ---
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BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
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BEGIN_PROVIDER [ double precision, j1b_pen , (nucl_num) ]
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&BEGIN_PROVIDER [ double precision, j1b_pen_coef, (nucl_num) ]
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BEGIN_DOC
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BEGIN_DOC
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! exponents of the 1-body Jastrow
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! parameters of the 1-body Jastrow
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END_DOC
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END_DOC
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implicit none
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implicit none
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logical :: exists
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logical :: exists
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integer :: i
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integer :: ierr
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PROVIDE ezfio_filename
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PROVIDE ezfio_filename
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! ---
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if (mpi_master) then
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if (mpi_master) then
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call ezfio_has_tc_keywords_j1b_pen(exists)
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call ezfio_has_tc_keywords_j1b_pen(exists)
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endif
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endif
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@ -23,7 +28,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
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IRP_IF MPI
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IRP_IF MPI
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include 'mpif.h'
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read j1b_pen with MPI'
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stop 'Unable to read j1b_pen with MPI'
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@ -31,7 +35,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
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IRP_ENDIF
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IRP_ENDIF
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if (exists) then
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if (exists) then
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if (mpi_master) then
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if (mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
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write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
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call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
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call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
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@ -42,18 +45,54 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
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endif
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endif
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IRP_ENDIF
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IRP_ENDIF
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endif
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endif
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else
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else
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integer :: i
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do i = 1, nucl_num
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do i = 1, nucl_num
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j1b_pen(i) = 1d5
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j1b_pen(i) = 1d5
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enddo
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enddo
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endif
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endif
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print*,'parameters for nuclei jastrow'
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! ---
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if (mpi_master) then
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call ezfio_has_tc_keywords_j1b_pen_coef(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read j1b_pen_coef with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen_coef ] <<<<< ..'
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call ezfio_get_tc_keywords_j1b_pen_coef(j1b_pen_coef)
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IRP_IF MPI
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call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read j1b_pen_coef with MPI'
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endif
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IRP_ENDIF
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endif
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else
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do i = 1, nucl_num
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do i = 1, nucl_num
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print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
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j1b_pen_coef(i) = 1d0
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enddo
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endif
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! ---
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print *, ' parameters for nuclei jastrow'
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print *, ' i, Z, j1b_pen, j1b_pen_coef'
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do i = 1, nucl_num
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print *, i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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END_PROVIDER
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END_PROVIDER
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! ---
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! ---
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