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Tabulating. Broken
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Panadestein
parent
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commit
f5e1f8487c
140
el_nuc_el.irp.f
140
el_nuc_el.irp.f
@ -71,17 +71,17 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
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! Electron-electron nucleus contribution to Jastrow factor in a naive way
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax, cindex
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double precision :: ria, rja, rij
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!double precision :: ria, rja, rij
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PROVIDE cord_vect
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factor_een_naive = 0.0d0
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do alpha = 1, nnuc
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do j = 2, nelec
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rja = rescale_een_n(j, alpha)
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!rja = rescale_een_n(j, alpha)
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do i = 1, j - 1
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ria = rescale_een_n(i, alpha)
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rij = rescale_een_e(i, j)
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!ria = rescale_een_n(i, alpha)
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!rij = rescale_een_e(i, j)
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cindex = 0
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do p = 2, ncord
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do k = p - 1, 0, -1
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@ -93,10 +93,13 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
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do l = lmax, 0, -1
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if ( iand(p - k - l, 1) == 0 ) then
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cindex = cindex + 1
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!factor_een_naive = factor_een_naive + &
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! cord_vect(cindex, typenuc_arr(alpha)) * &
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! rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
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factor_een_naive = factor_een_naive + &
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cord_vect(cindex, typenuc_arr(alpha)) * &
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rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1)
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print *, "a", (ria * rja) ** rshift(p - k - l, 1)
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rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) &
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* (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1)
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end if
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end do
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end do
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@ -107,60 +110,99 @@ BEGIN_PROVIDER [double precision, factor_een_naive]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, factor_een_prog]
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implicit none
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!BEGIN_PROVIDER [double precision, factor_een_prog]
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! implicit none
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! BEGIN_DOC
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! ! Electron-electron nucleus contribution to Jastrow factor in a naive way
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! END_DOC
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! integer :: alpha, i, j, p, k, l, lmax, m, cindex
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! double precision :: ria, rja, rij, rij_inv
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! double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization
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!
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! PROVIDE cord_vect
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! factor_een_prog = 0.0d0
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!
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! do alpha = 1, nnuc
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! do j = 2, nelec
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! rja = rescale_een_n(j, alpha)
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! do i = 1, j - 1
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! ria = rescale_een_n(i, alpha)
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! rij = rescale_een_e(i, j)
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! rij_inv = 1.0d0 / (rij * rij)
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! c = ria * rja
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! c_inv = 1.0d0 / c
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! cindex = 0
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! do p = 2, ncord
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!
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! x = 1.0d0
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! do l = 1, p
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! x = x * rij
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! end do
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!
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! do k = p - 1, 0, -1
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! if ( k /= 0 ) then
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! lmax = p - k
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! else
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! lmax = p - k - 2
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! end if
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!
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! t = 1.0d0
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! do l = 1, rshift(p - k, 1)
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! t = t * c
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! end do
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!
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! do l = lmax, iand(p - k, 1), -2
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! cindex = cindex + 1
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! factor_een_prog = factor_een_prog + &
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! cord_vect(cindex, typenuc_arr(alpha)) * &
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! x * (ria ** l + rja ** l) * t
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! t = t * c_inv
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! x = x * rij_inv
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! end do
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!
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! end do
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! end do
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! end do
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! end do
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! end do
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!
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!END_PROVIDER
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BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)]
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&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)]
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&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)]
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor in a naive way
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! Tables with powers
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END_DOC
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integer :: alpha, i, j, p, k, l, lmax, m, cindex
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double precision :: ria, rja, rij, rij_inv
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double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization
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integer :: i, j, k, alpha
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double precision :: x, y, z
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PROVIDE cord_vect
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factor_een_prog = 0.0d0
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rij(:, :, :) = 0.0d0
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ria(:, :, :) = 0.0d0
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rja(:, :, :) = 0.0d0
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implicit none
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do alpha = 1, nnuc
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do j = 2, nelec
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rja = rescale_een_n(j, alpha)
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z = 1.0d0
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do k = 1, ncord
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rja(j, alpha, k) = z
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z = z * rescale_een_n(j, alpha)
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end do
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do i = 1, j - 1
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ria = rescale_een_n(i, alpha)
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rij = rescale_een_e(i, j)
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rij_inv = 1.0d0 / (rij * rij)
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c = ria * rja
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c_inv = 1.0d0 / c
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cindex = 0
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do p = 2, ncord
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y = 1.0d0
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do k = 1, ncord
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ria(i, alpha, k) = y
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y = y * rescale_een_n(i, alpha)
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end do
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x = 1.0d0
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do l = 1, p - 1
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x = x * rij
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end do
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do k = p - 1, 0, -1
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if ( k /= 0 ) then
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lmax = p - k
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else
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lmax = p - k - 2
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end if
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t = 1.0d0
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do l = 1, rshift(p - k, 1)
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t = t * c
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end do
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do l = lmax, iand(p - k, 1), -2
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cindex = cindex + 1
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factor_een_prog = factor_een_prog + &
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cord_vect(cindex, typenuc_arr(alpha)) * &
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x * (ria ** l + rja ** l) * t
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t = t * c_inv
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x = x * rij_inv
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end do
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end do
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do k = 1, ncord
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rij(i, j, k) = x
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x = x * rescale_een_e(i, j)
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end do
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end do
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end do
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end do
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END_PROVIDER
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@ -7,10 +7,11 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
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print *, "J_ee = ", factor_ee
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print *, "J_en = ", factor_en
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print *, "J_een = ", factor_een
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print *, "J_enn_naive = ", factor_een_naive
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print *, "J_enn_prog = ", factor_een_prog
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print *, "J_een = ", factor_een
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print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een
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print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive
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!print *, "J_enn_prog = ", factor_een_prog
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jastrow_full = dexp(factor_ee + factor_en + factor_een)
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