From 80f393ded2c7ee3ca36ac144e4bb6bc4878f15f4 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 27 Sep 2024 15:31:38 +0200 Subject: [PATCH] typo flow RG0W0 --- src/GW/GGW_ppBSE_upfolded.f90 | 27 +++++++++++++++------------ src/GW/RG0W0.f90 | 2 +- 2 files changed, 16 insertions(+), 13 deletions(-) diff --git a/src/GW/GGW_ppBSE_upfolded.f90 b/src/GW/GGW_ppBSE_upfolded.f90 index 85d757c..5f4dab6 100644 --- a/src/GW/GGW_ppBSE_upfolded.f90 +++ b/src/GW/GGW_ppBSE_upfolded.f90 @@ -25,7 +25,7 @@ subroutine GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW) integer :: a,b,c,d integer :: m,ij,kl,ijm integer :: ab,cd,abm - integer,parameter :: maxH = 100 + integer,parameter :: maxH = 1000 double precision :: tmp,tmp1,tmp2,tmp3,tmp4 integer :: n1h,n1p,n2h,n2p,n1h1p,n3h1p,n3p1h,n2h2p,nH @@ -65,7 +65,7 @@ subroutine GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW) n3h1p = n2h*n1h1p n3p1h = n2p*n1h1p - nH = n2p + n3p1h + nH = n2p + 4*n3p1h ! nH = n2h + n3h1p ! Memory allocation @@ -156,19 +156,19 @@ subroutine GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW) tmp1 = Kronecker_delta(b,d)*rho(a,c,m) tmp2 = Kronecker_delta(b,c)*rho(a,d,m) tmp3 = Kronecker_delta(a,d)*rho(b,c,m) - tmp4 = Kronecker_delta(a,c)*rho(b,d,m) + tmp4 = - Kronecker_delta(a,c)*rho(b,d,m) - H(n2p+0*n3p1h+abm,cd ) = tmp1 + tmp2 - H(cd ,n2p+0*n3p1h+abm) = tmp3 + tmp4 + H(n2p+0*n3p1h+abm,cd ) = tmp1 + H(cd ,n2p+0*n3p1h+abm) = tmp3 -! H(n2h+1*n3h1p+ijm,kl ) = +tmp4 -! H(kl ,n2h+1*n3h1p+ijm) = +tmp2 -! -! H(n2h+2*n3h1p+ijm,kl ) = +tmp1 -! H(kl ,n2h+2*n3h1p+ijm) = +tmp4 + H(n2p+1*n3p1h+abm,cd ) = tmp1 + H(cd ,n2p+1*n3p1h+abm) = tmp4 + + H(n2p+2*n3p1h+abm,cd ) = tmp2 + H(cd ,n2p+2*n3p1h+abm) = tmp3 -! H(n2h+3*n3h1p+ijm,kl ) = +tmp3 -! H(kl ,n2h+3*n3h1p+ijm) = +tmp1 + H(n2p+3*n3p1h+abm,cd ) = tmp2 + H(cd ,n2p+3*n3p1h+abm) = tmp4 end do end do @@ -225,6 +225,9 @@ subroutine GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW) tmp = eGW(a) + eGW(b) + Om(m) H(n2p+0*n3p1h+abm,n2p+0*n3p1h+abm) = tmp + H(n2p+1*n3p1h+abm,n2p+1*n3p1h+abm) = tmp + H(n2p+2*n3p1h+abm,n2p+2*n3p1h+abm) = tmp + H(n2p+3*n3p1h+abm,n2p+3*n3p1h+abm) = tmp end do end do diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index 708f1f5..6efcd42 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -85,7 +85,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA ! SRG regularization - flow = 10d0 + flow = 500d0 if(doSRG) then