BEGIN_PROVIDER [ integer, nelec ] implicit none BEGIN_DOC ! Number of electrons END_DOC nelec = 10 END_PROVIDER BEGIN_PROVIDER [ integer, nelec_up ] implicit none BEGIN_DOC ! Number of alpha and beta electrons END_DOC nelec_up = 5 END_PROVIDER BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ] implicit none BEGIN_DOC ! Electron coordinates END_DOC character(len=*), parameter :: FILE_NAME = "elec_coord.txt" integer :: fu, rc, i, j open(action='read', file=FILE_NAME, iostat=rc, newunit=fu) do i = 1, nelec read(fu, *) elec_coord(i, :) end do close(fu) END_PROVIDER BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ] implicit none BEGIN_DOC ! e-e distance END_DOC integer :: i, j double precision :: x, y, z do j = 1, nelec do i = 1, nelec x = elec_coord(i, 1) - elec_coord(j, 1) y = elec_coord(i, 2) - elec_coord(j, 2) z = elec_coord(i, 3) - elec_coord(j, 3) elec_dist(i, j) = dsqrt( x*x + y*y + z*z ) enddo ! elec_dist(j, j) = 1.d-10 enddo END_PROVIDER BEGIN_PROVIDER [double precision, asymp_jasb, (2)] BEGIN_DOC ! Asymptotic component subtracted from J_ee END_DOC implicit none integer :: i, p double precision :: asym_one, x asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv) asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/) do i = 1, 2 x = kappa_inv do p = 2, nbord x = x * kappa_inv asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x end do end do END_PROVIDER BEGIN_PROVIDER [double precision, factor_ee] implicit none BEGIN_DOC ! Electron-electron contribution to Jastrow factor END_DOC integer :: i, j, p, ipar double precision :: pow_ser, x, spin_fact factor_ee = 0.0d0 do j = 1, nelec do i = 1, j - 1 x = rescale_ee(i, j) pow_ser = 0.0d0 spin_fact = 1.0d0 ipar = 1 do p = 2, nbord x = x * rescale_ee(i, j) pow_ser = pow_ser + bord_vect(p + 1) * x end do if (j.le.nelec_up .or. i.gt.nelec_up) then spin_fact = 0.5d0 ipar = 2 end if factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) & / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser end do end do END_PROVIDER BEGIN_PROVIDER [double precision, factor_ee_deriv_e, (4, nelec) ] implicit none BEGIN_DOC ! Dimensions 1-3 : dx, dy, dz ! Dimension 4 : d2x + d2y + d2z END_DOC integer :: i, ii, j, p double precision :: x, x_inv, y, den, invden, lap1, lap2, lap3, third, spin_fact double precision, dimension(3) :: pow_ser_g double precision, dimension(4) :: dx factor_ee_deriv_e = 0.0d0 third = 1.0d0 / 3.0d0 do j = 1 , nelec do i = 1, nelec pow_ser_g = 0.0d0 spin_fact = 1.0d0 den = 1.0d0 + bord_vect(2) * rescale_ee(i, j) invden = 1.0d0 / den x_inv = 1.0d0 / (rescale_ee(i, j) + 1.0d-18) do ii = 1, 4 dx(ii) = rescale_ee_deriv_e(ii, j, i) enddo if ((i.le.nelec_up .and. j.le.nelec_up) .or. & (i.gt.nelec_up .and. j.gt.nelec_up)) then spin_fact = 0.5d0 end if lap1 = 0.0d0 lap2 = 0.0d0 lap3 = 0.0d0 do ii = 1, 3 x = rescale_ee(i, j) do p = 2, nbord ! p a_{p+1} r[i,j]^(p-1) y = p * bord_vect(p + 1) * x pow_ser_g(ii) += y * dx(ii) ! (p-1) p a_{p+1} r[i,j]^(p-2) r'[i,j]^2 lap1 += (p - 1) * y * x_inv * dx(ii) * dx(ii) ! p a_{p+1} r[i,j]^(p-1) r''[i,j] lap2 += y x = x * rescale_ee(i, j) end do ! (a1 (-2 a2 r'[i,j]^2+(1+a2 r[i,j]) r''[i,j]))/(1+a2 r[i,j])^3 lap3 += -2.0d0 * bord_vect(2) * dx(ii) * dx(ii) ! \frac{a1 * r'(i,j)}{(a2 * r(i,j)+1)^2} factor_ee_deriv_e(ii, j) += spin_fact * bord_vect(1) & * dx(ii) * invden * invden + pow_ser_g(ii) enddo ii = 4 lap2 *= dx(ii) * third lap3 += den * dx(ii) lap3 *= spin_fact * bord_vect(1) * invden * invden * invden factor_ee_deriv_e(ii, j) += lap1 + lap2 + lap3 end do end do END_PROVIDER