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fix RPAx

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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
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2
src/CC/rCCD.f90
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@ -220,7 +220,7 @@ subroutine rCCD(dotest,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENu
! EE-EOM-CCD (1h1p) ! 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 if(dotest) then

4
src/RPA/phRRPAx.f90
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@ -94,13 +94,9 @@ subroutine phRRPAx(dotest,TDA,doACFDT,exchange_kernel,singlet,triplet,nBas,nC,nO
end if end if
if(exchange_kernel) then
EcRPA(1) = 0.5d0*EcRPA(1) EcRPA(1) = 0.5d0*EcRPA(1)
EcRPA(2) = 1.5d0*EcRPA(2) EcRPA(2) = 1.5d0*EcRPA(2)
end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phRPAx@RHF correlation energy (singlet) = ',EcRPA(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phRPAx@RHF correlation energy (singlet) = ',EcRPA(1),' au'