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125 lines
4.3 KiB
Fortran
125 lines
4.3 KiB
Fortran
BEGIN_PROVIDER [ double precision, c_ij_ab_jastrow, (mo_num, mo_num, elec_alpha_num, elec_beta_num)]
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implicit none
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integer :: iunit, getUnitAndOpen
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c_ij_ab_jastrow = 0.d0
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'c_ij_ab', 'R')
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read(iunit) c_ij_ab_jastrow
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close(iunit)
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print*,'c_ij_ab_jastrow = '
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integer :: i,j,a,b
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do i = 1, elec_beta_num ! r2
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do j = 1, elec_alpha_num ! r1
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do a = elec_beta_num+1, mo_num ! r2
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do b = elec_alpha_num+1, mo_num ! r1
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! print*,b,a,j,i
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print*,c_ij_ab_jastrow(b,a,j,i),b,a,j,i
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if(dabs(c_ij_ab_jastrow(b,a,j,i)).lt.1.d-12)then
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c_ij_ab_jastrow(b,a,j,i) = 0.d0
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endif
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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double precision function jastrow_psi(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,j,a,b
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double precision, allocatable :: mos_array_r1(:), mos_array_r2(:)
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allocate(mos_array_r1(mo_num), mos_array_r2(mo_num))
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call give_all_mos_at_r(r1,mos_array_r1)
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call give_all_mos_at_r(r2,mos_array_r2)
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double precision :: eps,coef, numerator,denominator
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double precision :: phi_i_phi_j
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eps = a_boys
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jastrow_psi= 0.d0
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do i = 1, elec_beta_num ! r1
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do j = 1, elec_alpha_num ! r2
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phi_i_phi_j = mos_array_r1(i) * mos_array_r2(j) + eps
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denominator = 1.d0/phi_i_phi_j
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do a = elec_beta_num+1, mo_num ! r1
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do b = elec_alpha_num+1, mo_num ! r2
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coef = c_ij_ab_jastrow(b,a,j,i)
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numerator = mos_array_r2(b) * mos_array_r1(a)
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jastrow_psi += coef * numerator*denominator
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enddo
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enddo
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enddo
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enddo
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end
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subroutine get_grad_r1_jastrow_psi(r1,r2,grad_j_psi_r1,jast)
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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):: grad_j_psi_r1(3),jast
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integer :: i,j,a,b
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double precision, allocatable :: mos_array_r1(:), mos_array_r2(:)
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double precision, allocatable :: mos_grad_array_r1(:,:),mos_grad_array_r2(:,:)
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double precision :: num_j, denom_j, num_j_grad(3), denom_j_grad(3),delta,coef
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double precision :: inv_denom_j
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allocate(mos_array_r1(mo_num), mos_array_r2(mo_num))
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allocate(mos_grad_array_r1(3,mo_num), mos_grad_array_r2(3,mo_num))
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delta = a_boys
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call give_all_mos_and_grad_at_r(r1,mos_array_r1,mos_grad_array_r1)
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call give_all_mos_and_grad_at_r(r2,mos_array_r2,mos_grad_array_r2)
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grad_j_psi_r1 = 0.d0
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jast = 0.d0
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do i = 1, elec_beta_num ! r1
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do j = 1, elec_alpha_num ! r2
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call denom_jpsi(i,j,delta,mos_array_r1,mos_grad_array_r1,mos_array_r2,denom_j, denom_j_grad)
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inv_denom_j = 1.d0/denom_j
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do a = elec_beta_num+1, mo_num ! r1
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do b = elec_alpha_num+1, mo_num ! r2
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call numerator_psi(a,b,mos_array_r1,mos_grad_array_r1,mos_array_r2,num_j, num_j_grad)
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coef = c_ij_ab_jastrow(b,a,j,i)
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jast += coef * num_j * inv_denom_j
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grad_j_psi_r1 += coef * (num_j_grad * denom_j - num_j * denom_j_grad) * inv_denom_j * inv_denom_j
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enddo
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enddo
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enddo
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enddo
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if(jast.lt.-1.d0.or.dabs(jast).gt.1.d0)then
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print*,'pb ! '
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print*,jast
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print*,dsqrt(r1(1)**2+r1(2)**2+r1(3)**2),dsqrt(r2(1)**2+r2(2)**2+r2(3)**2)
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print*,r1
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! print*,mos_array_r1(1:2)
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print*,r2
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! print*,mos_array_r2(1:2)
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stop
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endif
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if(log_jpsi)then
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grad_j_psi_r1 = grad_j_psi_r1/(1.d0 + jast)
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endif
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end
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subroutine denom_jpsi(i,j,delta,mos_array_r1,mos_grad_array_r1,mos_array_r2,denom, grad_denom)
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implicit none
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integer, intent(in) :: i,j
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double precision, intent(in) :: mos_array_r1(mo_num),mos_grad_array_r1(3,mo_num),mos_array_r2(mo_num),delta
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double precision, intent(out) :: denom, grad_denom(3)
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double precision :: coef,phi_i_phi_j,inv_phi_i_phi_j,inv_phi_i_phi_j_2
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phi_i_phi_j = mos_array_r1(i) * mos_array_r2(j)
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if(phi_i_phi_j /= 0.d0)then
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inv_phi_i_phi_j = 1.d0/phi_i_phi_j
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inv_phi_i_phi_j_2 = 1.d0/(phi_i_phi_j * phi_i_phi_j)
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else
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inv_phi_i_phi_j = huge(1.0)
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inv_phi_i_phi_j_2 = huge(1.d0)
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endif
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denom = phi_i_phi_j + delta * inv_phi_i_phi_j
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grad_denom(:) = (1.d0 - delta*inv_phi_i_phi_j_2) * mos_array_r2(j) * mos_grad_array_r1(:,i)
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end
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subroutine numerator_psi(a,b,mos_array_r1,mos_grad_array_r1,mos_array_r2,num, grad_num)
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implicit none
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integer, intent(in) :: a,b
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double precision, intent(in) :: mos_array_r1(mo_num),mos_grad_array_r1(3,mo_num),mos_array_r2(mo_num)
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double precision, intent(out) :: num, grad_num(3)
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num = mos_array_r1(a) * mos_array_r2(b)
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grad_num(:) = mos_array_r2(b) * mos_grad_array_r1(:,a)
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end
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