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modif QuAcK for ppURPA

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This commit is contained in:
Pierre-Francois Loos 2021-12-13 14:30:49 +01:00
parent 3d3806da64
commit fcf46af600
1 changed files with 9 additions and 1 deletions
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src/QuAcK/QuAcK.f90
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@ -824,7 +824,15 @@ program QuAcK
if(doppRPA) then
call cpu_time(start_RPA)
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
if(unrestricted) then
call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,eHF)
else
call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
end if
call cpu_time(end_RPA)
t_RPA = end_RPA - start_RPA