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non-canonical CC

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This commit is contained in:
Pierre-Francois Loos 2019-09-11 20:56:36 +02:00
parent 5ab11e50bb
commit 42e74dcca8
3 changed files with 5 additions and 5 deletions
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6
src/QuAcK/CCSD_Ec_nc.f90
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@ -30,7 +30,7 @@ subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD)
! Singles contribution ! Singles contribution
do i=1,nO do i=1,nO
do a=1,nO do a=1,nV
EcCCSD = EcCCSD + Fov(i,a)*t1(i,a) EcCCSD = EcCCSD + Fov(i,a)*t1(i,a)
@ -41,8 +41,8 @@ subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD)
do i=1,nO do i=1,nO
do j=1,nO do j=1,nO
do a=1,nO do a=1,nV
do b=1,nO do b=1,nV
EcCCSD = EcCCSD & EcCCSD = EcCCSD &
+ 0.5d0*OOVV(i,j,a,b)*t1(i,a)*t1(j,b) & + 0.5d0*OOVV(i,j,a,b)*t1(i,a)*t1(j,b) &

2
src/QuAcK/form_cW_nc.f90
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@ -77,7 +77,7 @@ subroutine form_cW_nc(nO,nV,t1,t2,tau,OOOO,OOOV,OOVO,OOVV,OVVO,OVVV,VOVV,VVVV,cW
do n=1,nO do n=1,nO
do f=1,nV do f=1,nV
cWovvo(m,b,e,j) = cWovvo(m,b,e,j) & cWovvo(m,b,e,j) = cWovvo(m,b,e,j) &
- ( 0.5d0*t2(j,n,f,b) - t1(j,f)*t1(n,b) )*OOVV(m,n,e,f) - ( 0.5d0*t2(j,n,f,b) + t1(j,f)*t1(n,b) )*OOVV(m,n,e,f)
end do end do
end do end do

2
src/QuAcK/form_r1_nc.f90
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@ -37,7 +37,7 @@ subroutine form_r1_nc(nO,nV,t1,t2,delta_ov,Fov,cFoo,cFov,cFvv,OOVO,OVOV,OVVV,r1)
do a=1,nV do a=1,nV
do e=1,nV do e=1,nV
r1(i,a) = r1(i,a) + t1(i,e)*cFvv(e,a) r1(i,a) = r1(i,a) + t1(i,e)*cFvv(a,e)
end do end do
do m=1,nO do m=1,nO