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https://github.com/TREX-CoE/irpjast.git
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136 lines
3.4 KiB
Fortran
136 lines
3.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ]
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implicit none
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BEGIN_DOC
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! e-e distance
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END_DOC
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integer :: i, j
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double precision :: x, y, z
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do j = 1, nelec
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do i = 1, nelec
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x = elec_coord(i, 1) - elec_coord(j, 1)
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y = elec_coord(i, 2) - elec_coord(j, 2)
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z = elec_coord(i, 3) - elec_coord(j, 3)
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elec_dist(i, j) = dsqrt( x*x + y*y + z*z )
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enddo
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! elec_dist(j, j) = 1.d-10
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, asymp_jasb, (2)]
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BEGIN_DOC
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! Asymptotic component subtracted from J_ee
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END_DOC
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implicit none
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integer :: i, p
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double precision :: asym_one, x
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asym_one = bord_vect(1) * kappa_inv / (1.0d0 + bord_vect(2) * kappa_inv)
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asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
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do i = 1, 2
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x = kappa_inv
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do p = 2, nbord
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x = x * kappa_inv
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asymp_jasb(i) = asymp_jasb(i) + bord_vect(p + 1) * x
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [double precision, factor_ee]
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implicit none
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BEGIN_DOC
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! Electron-electron contribution to Jastrow factor
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END_DOC
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integer :: i, j, p, ipar
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double precision :: pow_ser, spin_fact
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factor_ee = 0.0d0
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do j = 1, nelec
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do i = 1, j - 1
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pow_ser = 0.0d0
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spin_fact = 1.0d0
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ipar = 1
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do p = 2, nbord
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pow_ser = pow_ser + bord_vect(p + 1) * rescale_ee_stored(p, i, j)
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end do
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if (j.le.nelec_up .or. i.gt.nelec_up) then
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spin_fact = 0.5d0
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ipar = 2
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end if
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factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) &
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/ (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER [double precision, factor_ee_deriv_e, (4, nelec) ]
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implicit none
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BEGIN_DOC
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! Dimensions 1-3 : dx, dy, dz
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! Dimension 4 : d2x + d2y + d2z
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END_DOC
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integer :: i, ii, j, p
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double precision :: y, den, invden, lap1, lap2, lap3, third, spin_fact
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double precision, dimension(3) :: pow_ser_g
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double precision, dimension(4) :: dx
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factor_ee_deriv_e = 0.0d0
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third = 1.0d0 / 3.0d0
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do j = 1 , nelec
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do i = 1, nelec
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pow_ser_g = 0.0d0
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spin_fact = 1.0d0
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den = 1.0d0 + bord_vect(2) * rescale_ee(i, j)
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invden = 1.0d0 / den
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do ii = 1, 4
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dx(ii) = rescale_ee_deriv_e(ii, j, i)
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enddo
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if ((i.le.nelec_up .and. j.le.nelec_up) .or. &
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(i.gt.nelec_up .and. j.gt.nelec_up)) then
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spin_fact = 0.5d0
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end if
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lap1 = 0.0d0
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lap2 = 0.0d0
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lap3 = 0.0d0
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do ii = 1, 3
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do p = 2, nbord
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! p b_{p+1} r[i,j]^(p-1)
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y = p * bord_vect(p + 1) * rescale_ee_stored(p - 1, i, j)
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pow_ser_g(ii) += y * dx(ii)
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! (p-1) p b_{p+1} r[i,j]^(p-2) r'[i,j]^2
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lap1 += (p - 1) * p * bord_vect(p + 1) * rescale_ee_stored(p - 2, i, j) * dx(ii) * dx(ii)
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! p a_{p+1} r[i,j]^(p-1) r''[i,j]
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lap2 += y
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end do
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! (a1 (-2 a2 r'[i,j]^2+(1+a2 r[i,j]) r''[i,j]))/(1+a2 r[i,j])^3
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lap3 += -2.0d0 * bord_vect(2) * dx(ii) * dx(ii)
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! \frac{a1 * r'(i,j)}{(a2 * r(i,j)+1)^2}
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factor_ee_deriv_e(ii, j) += spin_fact * bord_vect(1) &
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* dx(ii) * invden * invden + pow_ser_g(ii)
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enddo
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ii = 4
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lap2 *= dx(ii) * third
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lap3 += den * dx(ii)
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lap3 *= spin_fact * bord_vect(1) * invden * invden * invden
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factor_ee_deriv_e(ii, j) += lap1 + lap2 + lap3
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end do
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end do
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END_PROVIDER
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