From e184163d6fbae2b7399861d2d189065dcf62b823 Mon Sep 17 00:00:00 2001 From: Panadestein Date: Wed, 9 Dec 2020 22:23:19 +0100 Subject: [PATCH] Naive feen ok. Progressive opt --- el_nuc_el.irp.f | 100 + electrons.irp.f | 35 +- jastrow | Bin 39776 -> 53024 bytes jastrow_provider.irp.f | 10 +- orders.irp.f | 2 +- tt | 4148 ++++++++++++++++++++++++++++++++++++++++ 6 files changed, 4282 insertions(+), 13 deletions(-) create mode 100644 tt diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 2f342ee..2290f52 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -64,3 +64,103 @@ BEGIN_PROVIDER [double precision, factor_een] factor_een = 0.5d0 * factor_een END_PROVIDER + +BEGIN_PROVIDER [double precision, factor_een_naive] + implicit none + BEGIN_DOC + ! 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 + + PROVIDE cord_vect + factor_een_naive = 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) + cindex = 0 + do p = 2, ncord + do k = p - 1, 0, -1 + if ( k /= 0 ) then + lmax = p - k + else + lmax = p - k - 2 + end if + 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) + print *, "a", (ria * rja) ** rshift(p - k - l, 1) + end if + end do + end do + end do + end do + end do + end do + +END_PROVIDER + +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 - 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 + end do + end do + end do + end do + +END_PROVIDER diff --git a/electrons.irp.f b/electrons.irp.f index 9ab69b5..0011a93 100644 --- a/electrons.irp.f +++ b/electrons.irp.f @@ -51,6 +51,28 @@ BEGIN_PROVIDER [ double precision, elec_dist, (nelec, nelec) ] 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 @@ -62,29 +84,26 @@ BEGIN_PROVIDER [double precision, factor_ee] factor_ee = 0.0d0 do j = 1, nelec - do i = 1, nelec + do i = 1, j - 1 x = rescale_ee(i, j) pow_ser = 0.0d0 spin_fact = 1.0d0 - ipar = 0 + ipar = 1 do p = 2, nbord x = x * rescale_ee(i, j) pow_ser = pow_ser + bord_vect(p + 1) * x end do - if ((i.le.nelec_up .and. j.le.nelec_up) .or. & - (i.gt.nelec_up .and. j.gt.nelec_up)) then + if (j.le.nelec_up .or. i.gt.nelec_up) then spin_fact = 0.5d0 - ipar = 1 + 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)) + pow_ser + / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) - asymp_jasb(ipar) + pow_ser end do end do - factor_ee = 0.5d0 * factor_ee - END_PROVIDER diff --git a/jastrow b/jastrow index c47738f5d5251c5336a3850fa122f97817f6fff3..8b14e118e7aaa6dd31dcc9effe7561edd5bf03ec 100755 GIT binary patch literal 53024 zcmeIbdtg-6^*?$h$p~BB>5F6oY^Si4vQE2~02`VpK$Q2zfv>Bx#r+Drz(d zWgG_4YQ;yDuaB127h0=;R>E@tUw|)sqs2NYDu@>G#oW(lKhB()Ot8P-{oVV=y&TP~ zwbx#I?X}k4d+o=0aAQf?*c6Au&{wK)uEA7GZ%HXu8N0#?0Vp;`8a?rwWArnQLOM;* zWPY&($d%Wulz5n~=&67#w_N2X!hVWRL#-hp%XN2k^pH6k8d);UawbugPK4PrB%g*l z->R=g<{JrcsgkFmy&QeB{ExES^2g)hRAs~zrLQhWcd*<_Rc@s!r(v%0mxkJ(6vw{} zDnAi=kjG0y^75MWslSSNUYkgEfxDICHPq!UKsoC9-(K47lU04)`DKdIUqe;BaYkM3 zj1j}nsH@7atF3RImp^ahi2M=52hV93JWSZ#2a2#yjhlFpamLfT(wFp^k$vSAx%prG z&iP{K#{4|$O&utYJiN%SsuOhP>H3)e-&|wCbZipFs&430Q9&~P#oh4dfS!xL#A`nY z$>iMBjr_a1p@W=M{$IM`KfN3NN4nAHwQlGOA^#NQC0_GENM_d+-RSdNH~h1@;WxXX 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jastrow_full ] END_DOC integer :: i, j - print *, factor_ee - print *, factor_en - print *, factor_een + print *, "J_ee = ", factor_ee + print *, "J_en = ", factor_en + print *, "J_een = ", factor_een + print *, "J_enn_naive = ", factor_een_naive + print *, "J_enn_prog = ", factor_een_prog + print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een jastrow_full = dexp(factor_ee + factor_en + factor_een) END_PROVIDER - diff --git a/orders.irp.f b/orders.irp.f index 187f1cb..444f53f 100644 --- a/orders.irp.f +++ b/orders.irp.f @@ -43,7 +43,7 @@ BEGIN_PROVIDER [integer, dim_cord_vect] end do end do end do - + END_PROVIDER diff --git a/tt b/tt new file mode 100644 index 0000000..d2f2f56 --- /dev/null +++ b/tt @@ -0,0 +1,4148 @@ + b 1.0000000000000000 + b 0.48193407144578543 + b 1.0000000000000000 + b 0.48193407144578543 + b 1.0000000000000000 + b 0.48193407144578543 + b 1.0000000000000000 + b 0.48193407144578543 + b 1.0000000000000000 + b 0.48193407144578543 + b 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