From 3c9d713b7d7a101c40e543cb027471328d60791e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 10 Dec 2020 17:28:23 +0100 Subject: [PATCH] Merge with master --- electrons.irp.f | 35 +++++++++++++++++++++++++++-------- jastrow | Bin 52648 -> 0 bytes jastrow.irp.f | 1 - jastrow_provider.irp.f | 11 +++++++---- 4 files changed, 34 insertions(+), 13 deletions(-) delete mode 100755 jastrow 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 deleted file mode 100755 index a4f3b789194144b97c2c809504dd50c016e35f53..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 52648 zcmeHw33OCN_IG!Zr%^~cAknx)G8!BZf(Z~wl#FRepaUI}h{PR5?eF)iSM~aJr{l~y|Nr^U_npJ@ zkbCRaty{Nl-MY2BdhPOJ=h!%_)uNtw%kL~qE$X9F3T4K;?GgbfwB%WO;cvR-49jsy zCkUFJU#J7*>d(BmNSG+;@qjG1LFPxpGbEpaN<%`H>*)!epyw!PNzv0RrxBIuXgIB0 z=TlJS8}&8n`Iaa+PufXAb2-{3<8HlN#>0_tvTVenUOHWsqd8bETb9d~IF#d+svoj+n|L*39}qTT(V2z_eY#A%juIxh&GQ}Oi; zf#OFV`)J6h=fAc08BD#Y1Lcv25BX(v0;VF(e7#*OfLSc0@!4JV%0eBB{dYRZePd*K zdZMGESp4_)z)#)`{EL3#dywPnfqq{P^xr^mMznCG|Iq_~K@a>-f*z|~`+K1Kd!X;= zfqrri`drily{QNKkRIrhd!YXT^s}H-w+DVXx4N$0U0+^HZ_Ks0Tyq!J)w&wo<@Iit z%i=1TTI#B-s;`Rt6!gT&r 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factor_ee - print *, factor_en - print *, factor_een + print *, "J_ee = ", factor_ee + print *, "J_en = ", factor_en + print *, "J_enn_naive = ", factor_een_naive + print *, "J_een = ", factor_een + print *, "J = J_ee + J_en + J_een = ", factor_ee + factor_en + factor_een + print *, "J = J_ee + J_en + J_een_naive = ", factor_ee + factor_en + factor_een_naive + !print *, "J_enn_prog = ", factor_een_prog jastrow_full = dexp(factor_ee + factor_en + factor_een) END_PROVIDER -