From 2480377d0811fd13736e18a281513916269c2d9b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 10 Dec 2020 14:21:38 +0100 Subject: [PATCH] Reference value --- el_nuc_el.irp.f | 92 ++++++++++++++++++++++++------------------------ jastrow | Bin 57248 -> 48496 bytes 2 files changed, 46 insertions(+), 46 deletions(-) diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 456ed4b..07a1e3a 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -71,17 +71,17 @@ BEGIN_PROVIDER [double precision, factor_een_naive] ! Electron-electron nucleus contribution to Jastrow factor in a naive way END_DOC integer :: i, j, alpha, p, k, l, lmax, cindex - !double precision :: ria, rja, rij + double precision :: ria, rja, rij PROVIDE cord_vect factor_een_naive = 0.0d0 do alpha = 1, nnuc do j = 2, nelec - !rja = rescale_een_n(j, alpha) + rja = rescale_een_n(j, alpha) do i = 1, j - 1 - !ria = rescale_een_n(i, alpha) - !rij = rescale_een_e(i, j) + ria = rescale_een_n(i, alpha) + rij = rescale_een_e(i, j) cindex = 0 do p = 2, ncord do k = p - 1, 0, -1 @@ -93,13 +93,13 @@ BEGIN_PROVIDER [double precision, factor_een_naive] do l = lmax, 0, -1 if ( iand(p - k - l, 1) == 0 ) then cindex = cindex + 1 - !factor_een_naive = factor_een_naive + & - ! cord_vect(cindex, typenuc_arr(alpha)) * & - ! rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1) factor_een_naive = factor_een_naive + & cord_vect(cindex, typenuc_arr(alpha)) * & - rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) & - * (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1) + rij ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1) + !factor_een_naive = factor_een_naive + & + ! cord_vect(cindex, typenuc_arr(alpha)) * & + ! rij(i, j, k) * (ria(i, alpha, l) + rja(j, alpha, l)) & + ! * (ria(i, alpha, l) * rja(j, alpha, l)) ** rshift(p - k - l, 1) end if end do end do @@ -168,41 +168,41 @@ END_PROVIDER ! !END_PROVIDER -BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)] -&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)] -&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)] - BEGIN_DOC - ! Tables with powers - END_DOC - integer :: i, j, k, alpha - double precision :: x, y, z - - rij(:, :, :) = 0.0d0 - ria(:, :, :) = 0.0d0 - rja(:, :, :) = 0.0d0 - - implicit none - do alpha = 1, nnuc - do j = 2, nelec - z = 1.0d0 - do k = 1, ncord - rja(j, alpha, k) = z - z = z * rescale_een_n(j, alpha) - end do - do i = 1, j - 1 - y = 1.0d0 - do k = 1, ncord - ria(i, alpha, k) = y - y = y * rescale_een_n(i, alpha) - end do - x = 1.0d0 - do k = 1, ncord - rij(i, j, k) = x - x = x * rescale_een_e(i, j) - end do - end do - end do - end do - -END_PROVIDER +!BEGIN_PROVIDER [double precision, rij, (nelec, nelec, ncord)] +!&BEGIN_PROVIDER [double precision, ria, (nelec, nnuc, ncord)] +!&BEGIN_PROVIDER [double precision, rja, (nelec, nnuc, ncord)] +! BEGIN_DOC +! ! Tables with powers +! END_DOC +! integer :: i, j, k, alpha +! double precision :: x, y, z +! +! rij(:, :, :) = 0.0d0 +! ria(:, :, :) = 0.0d0 +! rja(:, :, :) = 0.0d0 +! +! implicit none +! do alpha = 1, nnuc +! do j = 2, nelec +! z = 1.0d0 +! do k = 1, ncord +! rja(j, alpha, k) = z +! z = z * rescale_een_n(j, alpha) +! end do +! do i = 1, j - 1 +! y = 1.0d0 +! do k = 1, ncord +! ria(i, alpha, k) = y +! y = y * rescale_een_n(i, alpha) +! end do +! x = 1.0d0 +! do k = 1, ncord +! rij(i, j, k) = x +! x = x * rescale_een_e(i, j) +! end do +! end do +! end do +! end do +! +!END_PROVIDER diff --git a/jastrow b/jastrow index 515cb6f50c60bda31b2a395ecb84849f18f84625..c6b9e8e2b0f016847d2174a69bf5a8009915b5da 100755 GIT binary patch literal 48496 zcmeIb33yaR)<1kZ$<>UKbWozGL^2vi5EBCuP1I-_66j#F$R;S#ge)W)k{CLQ${-q| zwrwLi&J1odxQ**O;*2^BjvCem92IfHg)#0OQ9(q-jsAYWTJF8w>F9jV_dehAf1W>= zCtasbojP^SsZ*!w)~$QFs=_xq#pN>em1>-2Ft@m`#FVLm!lx8~q|7Kb4#jVdF~B$o z`80u(-BccK17!2)X0)~)-wsJd}7)$ 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