From 72c0fb1e4ee3d6905552a48252cdce83ba0b6e51 Mon Sep 17 00:00:00 2001 From: Panadestein Date: Tue, 8 Dec 2020 23:40:24 +0100 Subject: [PATCH] Fix electrons formula --- electrons.irp.f | 18 +++++++++++------- jastrow | Bin 39776 -> 39776 bytes nuclei.irp.f | 3 +++ 3 files changed, 14 insertions(+), 7 deletions(-) diff --git a/electrons.irp.f b/electrons.irp.f index 38186bc..9ab69b5 100644 --- a/electrons.irp.f +++ b/electrons.irp.f @@ -56,8 +56,8 @@ BEGIN_PROVIDER [double precision, factor_ee] BEGIN_DOC ! Electron-electron contribution to Jastrow factor END_DOC - integer :: i, j, p - double precision :: pow_ser, x, b_one + integer :: i, j, p, ipar + double precision :: pow_ser, x, spin_fact factor_ee = 0.0d0 @@ -65,19 +65,23 @@ BEGIN_PROVIDER [double precision, factor_ee] do i = 1, nelec x = rescale_ee(i, j) pow_ser = 0.0d0 + spin_fact = 1.0d0 + ipar = 0 + do p = 2, nbord x = x * rescale_ee(i, j) pow_ser = pow_ser + bord_vect(p + 1) * x end do - if (i <= nelec_up .or. j >= nelec_up) then - b_one = bord_vect(1) * 0.5d0 - else - b_one = bord_vect(1) + if ((i.le.nelec_up .and. j.le.nelec_up) .or. & + (i.gt.nelec_up .and. j.gt.nelec_up)) then + spin_fact = 0.5d0 + ipar = 1 end if - factor_ee = factor_ee + b_one * rescale_ee(i, j) & + factor_ee = factor_ee + spin_fact * bord_vect(1) * rescale_ee(i, j) & / (1.0d0 + bord_vect(2) * rescale_ee(i, j)) + pow_ser + end do end do diff --git a/jastrow b/jastrow index a86a7df7803acc5fe6f5a3485907e153ea93009d..c47738f5d5251c5336a3850fa122f97817f6fff3 100755 GIT binary patch delta 4241 zcmZ8l3s_Xu7Cw967^4g`2m_2VG9aitMlc{iAVH@bxQM6_AgFL9v$Sp`eoARbfcKkk z93L&dEB9t~EqhvNjrlAEU!#3_MX#3lNGqyA@tNl1s{8)?3?y~FZ{}b7Uu*BR)?RC$ zb7szMR-N0dTG_6?QYk6dl~o~I@b!dKcp6?&RSU!3AMzbt3`##NroU45^7)zsLnypOdboh-_ zF#~;}OH|3@=&Eig>vrn>KU1kRS#&TUPOZ&S7D_0maD5O32Bxv&lpnZ;ou>r^b5b_SbS4s{2A%2Mc!5How4z78p7qnwe3T`auREJ;}idF))4Am4mG9ic}jGw~8 zG2>3-z(*v>Wr;Lh#3liK#a>x$mdFIFL-wZ)Lk6q7A8~#?WKKW!ETu-7)$hbB>s-lI z(rJuJV{>R{)K)f<77Qz5&(Wb_XV@KDKite7c6JO;XKW?uqs{7-vC6c7@yfKy=y|N2 zj)QNHQTQp3D|~oN8v6&8#f(;K1#dG~SgCH9o}4kMY$A2X6f?ck65GsJBXz`CKn*c> zuqU0j%)!iW!f;7)FFeWlHLXswgpBb8jMH=R5h~v(dNuxMzs@M=wH+RPFfC2UHys!% zN!PT~<%Jd#&|jVn+@lR!qU?cPuBGbsx|t)co)% z)k6^|K^(hDZzLA8o%CDcNH&?Gk}B1H;YywpGnDOrC+SJ{SLcA_g^X=;Ha_CRROgLK z?bfCk*g)EmQp`FiAayj0ru@_*b+l2LJTO(6ygT&?R_HXOjb{E`8U%H=Cn)qm7gdcu zg$Bw>H?!6BTzWCPMElc6vRCLvdL{dWiZkk2v$G@P8OCmt<_P`f;xVX9s8D7Yf4J+mLsV%M*ag{55%i4&kV2ynz55|gZ6n)7CpG{v4g z1E#aImpf6#ns%Q&M|pe5HH%hfY1d^tN?D%6`*5}+_kMOm7ZbE5a;#R8cEOuuWnW=V zW(Kyz>L_eCIdD z2eE&#T71K_wCx%`)`m7Quk=7p+QDnulEdg1@FnN)`CGhB}tx@7j3w(&U0ji^9##7Y5GUaf^8l8PMS5ccY<9W3$m$oexOTE zh14I5xa1f}BAs9N*yTaL>vfQ1MX!3G&+I4kT)X@zG}!Yp46XL$O$z9n0C{#zkOK1G z0KR#S(0wpPC1fAx$JWPK*oV6~x64aVGmCw0WJpu1cKLo7G`LZP%zLrqpPM=8K5Vf1 zO;Olb*)70!(i*GZA4^;PlT~lV(q(^x+FMxJF1y!ITW%Z+qf5D?>WX4SK$$-SnvQCl z-Vm;vxJ%9i;mI~0l2W|JBLH~$K}?C2{|gv()H>4`B*qP`%&N8SPTMnoFigJnm>lS% zX}IN86X?$0$$8T$v}rX|xUl0h?D8ZGu*q8Y#(NyTAH`63wASw(L4E;4RBNJXWI$ZG zANWBk@HdZJ+kWwKfA%HvX==6FWOp<|aLM-o%0!#-zK8j-mvPCr9*8#}dI<+M<9EW& zX5K)v@=|qvSTN6_;cBQHnuW<2v5}R6~a^rcONK(dlJwS?kNw`+RM1);}6865PQPiA?$4C zWn`O>s=cs73HP**5^g57PY5>X;iPZ0$-*h3z4&T=L|yK1Pm7|-@xXG)V=)#*_KdTO zvI~o*SnIn(u*Y`IJ5b^t(wHnp`e2OECsskCPfUng=@UMzw@}q^I;sJ9XqovK@3kKV;_S?Y*10OswXT z*Y>zYE#LAmfA3{n@|s@JW_(>JZN{Yvn2Q10#*2v8E)RvQbl;s@qWg4IJ8>vGO|MT3 zpLr*$r{mIG+T|A!6jo4q77765Iii;JQ^*@Iv^vW1xVD+wg#6_aSVJe}*nUEkg7cL6 zEJo{lM=rUQ!V3oJs<$bXTqPEBXx=u7r?BBQklW+2L{H=Gz*v-W9=%u)U8lzy;xOzG z1>9AIFRN?c4cz^dqcK3(D!ul7q{#FR9!_w41p`kQ#;Xv)eACOg8bOa}`aR^sp{^tCD7pEQvJB!bF;N zQ$Y4ja~{Sb%~)Yrhss$j^4xYMUFG;6Abi7LH`CSO#Y<5IT2e&#W8Jbv<{hDoLtwavle41TF+_0v&?c#hdu=4=tx5W4$=f2p- zNT3O50VV;D0j!o>3`T# zVB}rSzo303L)i)HDv4($WGEeupD)>^!E7OwmL@W9a+D5+_5;YxbOy4UZkLW{Cd!@~ zz~ZQAY9b3E+tk0vi?(nsQ+?SW`gN+26_9_~V3tJYvUL3kJZ=V{X~mU+&k|8=T3j{; 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