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Working on TC ints. Not well tested
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@ -59,7 +59,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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double precision :: r2(3)
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double precision :: dx, dy, dz, r12, tmp
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double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
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double precision :: tmp1, tmp2
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double precision :: tmp1, tmp2, dist
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integer :: powmax1, powmax, powmax2
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double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
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@ -90,30 +90,105 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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gradx(jpoint) = 0.d0
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grady(jpoint) = 0.d0
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gradz(jpoint) = 0.d0
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call jBH_elem_fct_grad_alpha1(r1, r2, g12, grad1_g12)
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! dist = (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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!
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! if(dist .ge. 1d-15) then
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! dist = dsqrt( dist )
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!
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! tmp1 = 1.d0 / (1.d0 + dist)
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!
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! g12 = dist * tmp1
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! tmp2 = tmp1 * tmp1 / dist
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! grad1_g12(1) = tmp2 * (r1(1) - r2(1))
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! grad1_g12(2) = tmp2 * (r1(2) - r2(2))
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! grad1_g12(3) = tmp2 * (r1(3) - r2(3))
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!
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! else
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!
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! grad1_g12(1) = 0.d0
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! grad1_g12(2) = 0.d0
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! grad1_g12(3) = 0.d0
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! g12 = 0.d0
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!
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! endif
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!
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do p = 1, powmax2
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g12_power(p) = g12_power(p-1) * g12
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enddo
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do i_nucl = 1, nucl_num
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rn(1) = nucl_coord(i_nucl,1)
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rn(2) = nucl_coord(i_nucl,2)
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rn(3) = nucl_coord(i_nucl,3)
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call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, grad1_f1A)
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call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
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call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
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call jBH_elem_fct_grad_alpha1(r1, rn, f1A, grad1_f1A)
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! dist = (r1(1) - rn(1)) * (r1(1) - rn(1)) &
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! + (r1(2) - rn(2)) * (r1(2) - rn(2)) &
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! + (r1(3) - rn(3)) * (r1(3) - rn(3))
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! if (dist > 1.d-15) then
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! dist = dsqrt( dist )
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!
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! tmp1 = 1.d0 / (1.d0 + dist)
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!
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! f1A = dist * tmp1
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! tmp2 = tmp1 * tmp1 / dist
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! grad1_f1A(1) = tmp2 * (r1(1) - rn(1))
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! grad1_f1A(2) = tmp2 * (r1(2) - rn(2))
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! grad1_f1A(3) = tmp2 * (r1(3) - rn(3))
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!
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! else
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!
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! grad1_f1A(1) = 0.d0
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! grad1_f1A(2) = 0.d0
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! grad1_f1A(3) = 0.d0
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! f1A = 0.d0
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!
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! endif
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call jBH_elem_fct_grad_alpha1(r2, rn, f2A, grad2_f2A)
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! dist = (r2(1) - rn(1)) * (r2(1) - rn(1)) &
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! + (r2(2) - rn(2)) * (r2(2) - rn(2)) &
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! + (r2(3) - rn(3)) * (r2(3) - rn(3))
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!
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! if (dist > 1.d-15) then
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! dist = dsqrt( dist )
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!
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! tmp1 = 1.d0 / (1.d0 + dist)
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!
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! f2A = dist * tmp1
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! tmp2 = tmp1 * tmp1 / dist
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! grad2_f2A(1) = tmp2 * (r2(1) - rn(1))
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! grad2_f2A(2) = tmp2 * (r2(2) - rn(2))
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! grad2_f2A(3) = tmp2 * (r2(3) - rn(3))
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!
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! else
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!
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! grad2_f2A(1) = 0.d0
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! grad2_f2A(2) = 0.d0
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! grad2_f2A(3) = 0.d0
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! f2A = 0.d0
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!
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! endif
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! Compute powers of f1A and f2A
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do p = 1, powmax1
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f1A_power(p) = f1A_power(p-1) * f1A
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f2A_power(p) = f2A_power(p-1) * f2A
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enddo
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do p = 1, powmax2
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g12_power(p) = g12_power(p-1) * g12
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enddo
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do p = 1, jBH_size
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mpA = jBH_m(p,i_nucl)
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npA = jBH_n(p,i_nucl)
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opA = jBH_o(p,i_nucl)
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tmp = jBH_c(p,i_nucl)
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! if (dabs(tmp) <= 1.d-10) cycle
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!
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if(mpA .eq. npA) then
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tmp = tmp * 0.5d0
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endif
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@ -132,3 +207,39 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
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return
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end
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subroutine jBH_elem_fct_grad_alpha1(r1, r2, fct, grad1_fct)
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implicit none
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double precision, intent(in) :: r1(3), r2(3)
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double precision, intent(out) :: fct, grad1_fct(3)
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double precision :: dist, tmp1, tmp2
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dist = (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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if(dist .ge. 1d-15) then
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dist = dsqrt( dist )
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tmp1 = 1.d0 / (1.d0 + dist)
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fct = dist * tmp1
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tmp2 = tmp1 * tmp1 / dist
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grad1_fct(1) = tmp2 * (r1(1) - r2(1))
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grad1_fct(2) = tmp2 * (r1(2) - r2(2))
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grad1_fct(3) = tmp2 * (r1(3) - r2(3))
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else
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grad1_fct(1) = 0.d0
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grad1_fct(2) = 0.d0
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grad1_fct(3) = 0.d0
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fct = 0.d0
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endif
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return
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end
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! ---
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@ -1,31 +1,39 @@
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! ---
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subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
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implicit none
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double precision, intent(in) :: alpha, r1(3), r2(3)
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double precision, intent(out) :: fct, grad1_fct(3)
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double precision :: dist, tmp1, tmp2
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double precision :: dist, tmp1, tmp2, dist_inv
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dist = 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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dist = (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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if(dist .ge. 1d-10) then
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if(dist .ge. 1d-15) then
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dist_inv = 1.d0/dsqrt( dist )
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dist = dist_inv * dist
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tmp1 = 1.d0 / (1.d0 + alpha * dist)
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fct = alpha * dist * tmp1
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tmp2 = alpha * tmp1 * tmp1 / dist
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tmp2 = alpha * tmp1 * tmp1 * dist_inv
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grad1_fct(1) = tmp2 * (r1(1) - r2(1))
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grad1_fct(2) = tmp2 * (r1(2) - r2(2))
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grad1_fct(3) = tmp2 * (r1(3) - r2(3))
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else
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grad1_fct(1) = 0.d0
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grad1_fct(2) = 0.d0
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grad1_fct(3) = 0.d0
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fct = 0.d0
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endif
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return
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