mirror of https://gitlab.com/scemama/qmcchem.git
220 lines
5.5 KiB
Fortran
220 lines
5.5 KiB
Fortran
! Simple Jastrow
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! --------------
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BEGIN_PROVIDER [ double precision , jast_elec_Simple_value, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! J(i) = \sum_j a.rij/(1+b^2.rij) - \sum_A (a.riA/(1+a.riA))^2
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END_DOC
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integer :: i,j
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double precision :: a, b, rij, tmp
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do i=1,elec_num
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jast_elec_Simple_value(i) = 0.d0
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!DIR$ LOOP COUNT (100)
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do j=1,nucl_num
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a = jast_pen(j)
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rij = nucl_elec_dist(j,i)
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tmp = a*rij/(1.d0+a*rij)
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jast_elec_Simple_value(i) -= tmp*tmp
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enddo
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enddo
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a = 0.5d0*jast_a_up_up
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b = jast_b_up_up
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do j=1,elec_alpha_num-1
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!DIR$ LOOP COUNT (50)
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do i=j+1,elec_alpha_num
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rij = elec_dist(i,j)
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tmp = a*rij/(1.d0+b*rij)
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jast_elec_Simple_value(i) += tmp
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jast_elec_Simple_value(j) += tmp
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enddo
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enddo
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do j=elec_alpha_num+1,elec_num-1
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!DIR$ LOOP COUNT (50)
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do i=j+1,elec_num
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rij = elec_dist(i,j)
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tmp = a*rij/(1.d0+b*rij)
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jast_elec_Simple_value(i) += tmp
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jast_elec_Simple_value(j) += tmp
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enddo
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enddo
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a = 0.5d0*jast_a_up_dn
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b = jast_b_up_dn
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do j=1,elec_alpha_num
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!DIR$ LOOP COUNT (50)
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do i=elec_alpha_num+1,elec_num
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rij = elec_dist(i,j)
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tmp = a*rij/(1.d0+b*rij)
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jast_elec_Simple_value(i) += tmp
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jast_elec_Simple_value(j) += tmp
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , jast_elec_Simple_grad_x, (elec_num_8) ]
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&BEGIN_PROVIDER [ double precision , jast_elec_Simple_grad_y, (elec_num_8) ]
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&BEGIN_PROVIDER [ double precision , jast_elec_Simple_grad_z, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! Gradient of the Jastrow factor
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END_DOC
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integer :: i,j
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double precision :: a, b, rij, tmp, x, y, z
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do i=1,elec_num
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jast_elec_Simple_grad_x(i) = 0.d0
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jast_elec_Simple_grad_y(i) = 0.d0
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jast_elec_Simple_grad_z(i) = 0.d0
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!DIR$ LOOP COUNT (100)
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do j=1,nucl_num
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a = jast_pen(j)
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rij = a*nucl_elec_dist(j,i)
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tmp = (a+a)*a/(1.d0+rij*(3.d0+rij*(3.d0+rij)))
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jast_elec_Simple_grad_x(i) -= nucl_elec_dist_vec(1,j,i)*tmp
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jast_elec_Simple_grad_y(i) -= nucl_elec_dist_vec(2,j,i)*tmp
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jast_elec_Simple_grad_z(i) -= nucl_elec_dist_vec(3,j,i)*tmp
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enddo
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enddo
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a = jast_a_up_up
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b = jast_b_up_up
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do j=1,elec_alpha_num
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!DIR$ LOOP COUNT (50)
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do i=1,j-1
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rij = elec_dist(i,j)
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tmp = a/(rij*(1.d0+b*rij*(2.d0+b*rij)))
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jast_elec_Simple_grad_x(i) += elec_dist_vec_x(i,j)*tmp
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jast_elec_Simple_grad_y(i) += elec_dist_vec_y(i,j)*tmp
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jast_elec_Simple_grad_z(i) += elec_dist_vec_z(i,j)*tmp
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jast_elec_Simple_grad_x(j) -= elec_dist_vec_x(i,j)*tmp
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jast_elec_Simple_grad_y(j) -= elec_dist_vec_y(i,j)*tmp
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jast_elec_Simple_grad_z(j) -= elec_dist_vec_z(i,j)*tmp
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enddo
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enddo
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do j=elec_alpha_num+1,elec_num
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!DIR$ LOOP COUNT (50)
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do i=elec_alpha_num+1,j-1
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rij = elec_dist(i,j)
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tmp = a/(rij*(1.d0+b*rij*(2.d0+b*rij)))
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jast_elec_Simple_grad_x(i) += elec_dist_vec_x(i,j)*tmp
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jast_elec_Simple_grad_y(i) += elec_dist_vec_y(i,j)*tmp
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jast_elec_Simple_grad_z(i) += elec_dist_vec_z(i,j)*tmp
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jast_elec_Simple_grad_x(j) -= elec_dist_vec_x(i,j)*tmp
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jast_elec_Simple_grad_y(j) -= elec_dist_vec_y(i,j)*tmp
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jast_elec_Simple_grad_z(j) -= elec_dist_vec_z(i,j)*tmp
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enddo
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enddo
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a = jast_a_up_dn
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b = jast_b_up_dn
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do j=1,elec_alpha_num
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!DIR$ LOOP COUNT (50)
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do i=elec_alpha_num+1,elec_num
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rij = elec_dist(i,j)
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tmp = a/(rij*(1.d0+b*rij*(2.d0+b*rij)))
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jast_elec_Simple_grad_x(i) += elec_dist_vec_x(i,j)*tmp
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jast_elec_Simple_grad_y(i) += elec_dist_vec_y(i,j)*tmp
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jast_elec_Simple_grad_z(i) += elec_dist_vec_z(i,j)*tmp
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jast_elec_Simple_grad_x(j) -= elec_dist_vec_x(i,j)*tmp
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jast_elec_Simple_grad_y(j) -= elec_dist_vec_y(i,j)*tmp
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jast_elec_Simple_grad_z(j) -= elec_dist_vec_z(i,j)*tmp
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , jast_elec_Simple_lapl, (elec_num_8) ]
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implicit none
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BEGIN_DOC
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! Laplacian of the Jastrow factor
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END_DOC
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integer :: i,j
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double precision :: a, b, rij, tmp, x, y, z
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do i=1,elec_num
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jast_elec_Simple_lapl(i) = 0.d0
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!DIR$ LOOP COUNT (100)
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do j=1,nucl_num
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a = jast_pen(j)
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rij = a*nucl_elec_dist(j,i)
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tmp = 6.d0*a*a/(1.d0+rij*(4.d0+rij*(6.d0+rij*(4.d0+rij))))
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jast_elec_Simple_lapl(i) -= tmp
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enddo
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enddo
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a = jast_a_up_up+jast_a_up_up
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b = jast_b_up_up
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do j=1,elec_alpha_num
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!DIR$ LOOP COUNT (50)
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do i=1,j-1
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rij = b*elec_dist(i,j)
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tmp = a/(elec_dist(i,j)*(1.d0+rij*(3.d0+rij*(3.d0+rij))))
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jast_elec_Simple_lapl(i) += tmp
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jast_elec_Simple_lapl(j) += tmp
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enddo
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enddo
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do j=elec_alpha_num+1,elec_num
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!DIR$ LOOP COUNT (100)
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do i=j+1,elec_num
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rij = b*elec_dist(i,j)
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tmp = a/(elec_dist(i,j)*(1.d0+rij*(3.d0+rij*(3.d0+rij))))
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jast_elec_Simple_lapl(i) += tmp
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jast_elec_Simple_lapl(j) += tmp
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enddo
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enddo
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a = jast_a_up_dn+jast_a_up_dn
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b = jast_b_up_dn
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do j=1,elec_alpha_num
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!DIR$ LOOP COUNT (100)
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do i=elec_alpha_num+1,elec_num
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rij = b*elec_dist(i,j)
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tmp = a/(elec_dist(i,j)*(1.d0+rij*(3.d0+rij*(3.d0+rij))))
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jast_elec_Simple_lapl(i) += tmp
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jast_elec_Simple_lapl(j) += tmp
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[ double precision, jast_elec_Simple_deriv_nucPar, (nucl_num) ]
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implicit none
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BEGIN_DOC
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! Variation of the Jastrow factor with respect to nuclear parameters
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END_DOC
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integer :: i, j
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double precision :: a, rij, tmp1, tmp2
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do j = 1, nucl_num
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a = jast_pen(j)
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tmp2 = 0.d0
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!DIR$ LOOP COUNT (100)
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do i = 1, elec_num
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rij = nucl_elec_dist(j,i)
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tmp1 = (1.d0+a*rij)*(1.d0+a*rij)*(1.d0+a*rij)
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tmp2 += rij*rij/tmp1
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end do
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jast_elec_Simple_deriv_nucPar(j) = -2.d0 * a * tmp2
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end do
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END_PROVIDER
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