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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00

commit RG0W0

This commit is contained in:
3950 2023-11-27 10:02:33 +01:00
parent 8a7e9ae90d
commit 59789d873c
3 changed files with 20 additions and 16 deletions

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@ -48,7 +48,7 @@ subroutine SRG_self_energy(eta,nBas,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z)
!$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Om) &
!$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
!$OMP DEFAULT(NONE)
!$OMP DO
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
do m=1,nS

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@ -59,25 +59,29 @@ subroutine ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
! Build C matrix for the triplet manifold, or alpha-alpha block, or in the spin-orbital basis
if(ispin == 2 .or. ispin == 4) then
ab = 0
do a=nO+1,nBas-nR
do b=a+1,nBas-nR
ab = ab + 1
cd = 0
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = cd + 1
!$OMP PARALLEL &
!$OMP SHARED(Cpp,lambda,ERI,e,eF,nC,nO,nBas,nR) &
!$OMP PRIVATE(c,d,a,b,ab,cd) &
!$OMP DEFAULT(NONE)
!$OMP DO
do c=nO+1,nBas-nR
do d=c+1,nBas-nR
cd = (c-(nO+1))*(nBas-nR-(nO+1)) - (c-1-(nO+1))*(c-(nO+1))/2 + d - c
do a=nO+1,nBas-nR
do b=a+1,nBas-nR
ab = (a-(nO+1))*(nBas-nR-(nO+1)) - (a-1-(nO+1))*(a-(nO+1))/2 + b - a
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
end do
end do
end do
end do
end do
!$OMP END DO
!$OMP END PARALLEL
end if
end if
! Build the alpha-beta block of the C matrix

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@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
if sys.platform in ["linux", "linux2"]:
compiler = compile_gfortran_linux
# compiler = compile_ifort_linux
# compiler = compile_gfortran_linux
compiler = compile_ifort_linux
elif sys.platform == "darwin":
compiler = compile_gfortran_mac
else: