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typo flow RG0W0

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This commit is contained in:
Pierre-Francois Loos 2024-09-27 15:31:38 +02:00
parent ccd4ad570b
commit 80f393ded2
2 changed files with 16 additions and 13 deletions
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27
src/GW/GGW_ppBSE_upfolded.f90
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@ -25,7 +25,7 @@ subroutine GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho,Om,eGW)
integer :: a,b,c,d integer :: a,b,c,d
integer :: m,ij,kl,ijm integer :: m,ij,kl,ijm
integer :: ab,cd,abm integer :: ab,cd,abm
integer,parameter :: maxH = 100 integer,parameter :: maxH = 1000
double precision :: tmp,tmp1,tmp2,tmp3,tmp4 double precision :: tmp,tmp1,tmp2,tmp3,tmp4
integer :: n1h,n1p,n2h,n2p,n1h1p,n3h1p,n3p1h,n2h2p,nH 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 n3h1p = n2h*n1h1p
n3p1h = n2p*n1h1p n3p1h = n2p*n1h1p
nH = n2p + n3p1h nH = n2p + 4*n3p1h
! nH = n2h + n3h1p ! nH = n2h + n3h1p
! Memory allocation ! 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) tmp1 = Kronecker_delta(b,d)*rho(a,c,m)
tmp2 = Kronecker_delta(b,c)*rho(a,d,m) tmp2 = Kronecker_delta(b,c)*rho(a,d,m)
tmp3 = Kronecker_delta(a,d)*rho(b,c,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(n2p+0*n3p1h+abm,cd ) = tmp1
H(cd ,n2p+0*n3p1h+abm) = tmp3 + tmp4 H(cd ,n2p+0*n3p1h+abm) = tmp3
! H(n2h+1*n3h1p+ijm,kl ) = +tmp4 H(n2p+1*n3p1h+abm,cd ) = tmp1
! H(kl ,n2h+1*n3h1p+ijm) = +tmp2 H(cd ,n2p+1*n3p1h+abm) = tmp4
!
! H(n2h+2*n3h1p+ijm,kl ) = +tmp1 H(n2p+2*n3p1h+abm,cd ) = tmp2
! H(kl ,n2h+2*n3h1p+ijm) = +tmp4 H(cd ,n2p+2*n3p1h+abm) = tmp3
! H(n2h+3*n3h1p+ijm,kl ) = +tmp3 H(n2p+3*n3p1h+abm,cd ) = tmp2
! H(kl ,n2h+3*n3h1p+ijm) = +tmp1 H(cd ,n2p+3*n3p1h+abm) = tmp4
end do end do
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) tmp = eGW(a) + eGW(b) + Om(m)
H(n2p+0*n3p1h+abm,n2p+0*n3p1h+abm) = tmp 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
end do end do

2
src/GW/RG0W0.f90
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@ -85,7 +85,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
! SRG regularization ! SRG regularization
flow = 10d0 flow = 500d0
if(doSRG) then if(doSRG) then