PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 04:13:52 +01:00
Code Releases Activity

fix RPAx

Browse Source
This commit is contained in:
Pierre-Francois Loos 2024-12-16 15:32:28 +01:00
parent 5cf9919143
commit 6653cea635
2 changed files with 3 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/CC/rCCD.f90
View File

@ -220,7 +220,7 @@ subroutine rCCD(dotest,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENu
! EE-EOM-CCD (1h1p)
if(do_EE_EOM_CC_1h1p) call EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t)
! if(do_EE_EOM_CC_1h1p) call EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t)
if(dotest) then

8
src/RPA/phRRPAx.f90
View File

@ -94,12 +94,8 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
end if
if(exchange_kernel) then
EcRPA(1) = 0.5d0*EcRPA(1)
EcRPA(2) = 1.5d0*EcRPA(2)
end if
EcRPA(1) = 0.5d0*EcRPA(1)
EcRPA(2) = 1.5d0*EcRPA(2)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'