From f5e1f8487cdd38f0ed22aa482539032c10c0e24a Mon Sep 17 00:00:00 2001 From: Panadestein Date: Thu, 10 Dec 2020 13:55:53 +0100 Subject: [PATCH] Tabulating. Broken --- el_nuc_el.irp.f | 148 ++++++++++++++++++++++++++--------------- jastrow | Bin 53024 -> 57248 bytes jastrow_provider.irp.f | 5 +- 3 files changed, 98 insertions(+), 55 deletions(-) diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 2290f52..456ed4b 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 @@ -93,10 +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 ** k * (ria ** l + rja ** l) * (ria * rja) ** rshift(p - k - l, 1) - print *, "a", (ria * rja) ** rshift(p - k - l, 1) + 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 @@ -107,60 +110,99 @@ BEGIN_PROVIDER [double precision, factor_een_naive] END_PROVIDER -BEGIN_PROVIDER [double precision, factor_een_prog] - implicit none +!BEGIN_PROVIDER [double precision, factor_een_prog] +! implicit none +! BEGIN_DOC +! ! Electron-electron nucleus contribution to Jastrow factor in a naive way +! END_DOC +! integer :: alpha, i, j, p, k, l, lmax, m, cindex +! double precision :: ria, rja, rij, rij_inv +! double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization +! +! PROVIDE cord_vect +! factor_een_prog = 0.0d0 +! +! do alpha = 1, nnuc +! do j = 2, nelec +! rja = rescale_een_n(j, alpha) +! do i = 1, j - 1 +! ria = rescale_een_n(i, alpha) +! rij = rescale_een_e(i, j) +! rij_inv = 1.0d0 / (rij * rij) +! c = ria * rja +! c_inv = 1.0d0 / c +! cindex = 0 +! do p = 2, ncord +! +! x = 1.0d0 +! do l = 1, p +! x = x * rij +! end do +! +! do k = p - 1, 0, -1 +! if ( k /= 0 ) then +! lmax = p - k +! else +! lmax = p - k - 2 +! end if +! +! t = 1.0d0 +! do l = 1, rshift(p - k, 1) +! t = t * c +! end do +! +! do l = lmax, iand(p - k, 1), -2 +! cindex = cindex + 1 +! factor_een_prog = factor_een_prog + & +! cord_vect(cindex, typenuc_arr(alpha)) * & +! x * (ria ** l + rja ** l) * t +! t = t * c_inv +! x = x * rij_inv +! end do +! +! end do +! 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 - ! Electron-electron nucleus contribution to Jastrow factor in a naive way + ! Tables with powers END_DOC - integer :: alpha, i, j, p, k, l, lmax, m, cindex - double precision :: ria, rja, rij, rij_inv - double precision :: c, c_inv, t, x, y, z ! Placeholders for optimization - - PROVIDE cord_vect - factor_een_prog = 0.0d0 - + 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 - rja = rescale_een_n(j, alpha) + 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 - ria = rescale_een_n(i, alpha) - rij = rescale_een_e(i, j) - rij_inv = 1.0d0 / (rij * rij) - c = ria * rja - c_inv = 1.0d0 / c - cindex = 0 - do p = 2, ncord - - x = 1.0d0 - do l = 1, p - 1 - x = x * rij - end do - - do k = p - 1, 0, -1 - if ( k /= 0 ) then - lmax = p - k - else - lmax = p - k - 2 - end if - - t = 1.0d0 - do l = 1, rshift(p - k, 1) - t = t * c - end do - - do l = lmax, iand(p - k, 1), -2 - cindex = cindex + 1 - factor_een_prog = factor_een_prog + & - cord_vect(cindex, typenuc_arr(alpha)) * & - x * (ria ** l + rja ** l) * t - t = t * c_inv - x = x * rij_inv - end do - - end do + 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 8b14e118e7aaa6dd31dcc9effe7561edd5bf03ec..515cb6f50c60bda31b2a395ecb84849f18f84625 100755 GIT binary patch literal 57248 zcmeIbd3=;b@;^R9@?cbw2})d4qN4^kECdrIE>Yqp5MY9XqN0MLLr4MyLlVP8QBi_P zSjKTM9_xLuE4sM4g08EGu7q;{FT`U}QSqKEDu{}BG2i#QkLQ?7bU&Zh=k@#N$D^65 zuCA`Gs_w2no`ZR#{G)rg-7bBlxK4L5)!tiDN>s*_Z3+P>aSd}Fir;KkKUYtrQw2@t zmq>tIdClnIglUSN0?2YpRemDur}#9~8WOTxx7VR6N5f2+W;uhXN+-fME|Yv3>U^`l zcA4)=fK!y8G_;qaZ;$;)f}C&4P>D{d9ZF7RXJcnx*Avr&$E{93)x-gQ!K&D2wd zo>W_vS6frpG$(J)uv79*89I1&{ooFO^!+S;eM zvtMyPPra!F<&lRM`Bim-&OBWo^Z%P`G?)%c!Z;s-lF_TW;lHpO{zcvJXM^s=U*fd~ zgk<$D>_+~5-Oxc!Dt~!5{DZpTf3O>UUg?H@Bjg{Cyu@oR2+8caq#J#n?uLIxH~dC7 z^ugWGuk40?bT{x&VJ>PpfVWG*(yC2CitV2||pSTUlRMSrLT5#+th6Hu~%! 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