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commit RG0W0

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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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18
src/LR/ppLR_C.f90
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@ -59,15 +59,17 @@ 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 ! Build C matrix for the triplet manifold, or alpha-alpha block, or in the spin-orbital basis
if(ispin == 2 .or. ispin == 4) then if(ispin == 2 .or. ispin == 4) then
!$OMP PARALLEL &
ab = 0 !$OMP SHARED(Cpp,lambda,ERI,e,eF,nC,nO,nBas,nR) &
do a=nO+1,nBas-nR !$OMP PRIVATE(c,d,a,b,ab,cd) &
do b=a+1,nBas-nR !$OMP DEFAULT(NONE)
ab = ab + 1 !$OMP DO
cd = 0
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=c+1,nBas-nR do d=c+1,nBas-nR
cd = cd + 1 cd = (c-(nO+1))*(nBas-nR-(nO+1)) - (c-1-(nO+1))*(c-(nO+1))/2 + d - c
do a=nO+1,nBas-nR
do b=a+1,nBas-nR
ab = (a-(nO+1))*(nBas-nR-(nO+1)) - (a-1-(nO+1))*(a-(nO+1))/2 + b - a
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) & Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c)) + lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
@ -76,6 +78,8 @@ subroutine ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
end do end do
end do end do
end do end do
!$OMP END DO
!$OMP END PARALLEL
end if end if

4
src/make_ninja.py
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@ -78,8 +78,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
if sys.platform in ["linux", "linux2"]: if sys.platform in ["linux", "linux2"]:
compiler = compile_gfortran_linux # compiler = compile_gfortran_linux
# compiler = compile_ifort_linux compiler = compile_ifort_linux
elif sys.platform == "darwin": elif sys.platform == "darwin":
compiler = compile_gfortran_mac compiler = compile_gfortran_mac
else: else: