mirror of
https://github.com/pfloos/quack
synced 2024-08-28 23:32:04 +02:00
looking for a bug
This commit is contained in:
parent
c2ac210e4c
commit
43a4ed34c2
33
input/basis
33
input/basis
@ -1,9 +1,26 @@
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|||||||
1 3
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1 3
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S 3 1.00
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S 3 1.00
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38.3600000 0.0238090
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0.9910616896D+02 0.1543289673D+00
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5.7700000 0.1548910
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0.1805231239D+02 0.5353281423D+00
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1.2400000 0.4699870
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0.4885660238D+01 0.4446345422D+00
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S 1 1.00
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S 3 1.00
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0.2976000 1.0000000
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0.3780455879D+01 -0.9996722919D-01
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P 1 1.00
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0.8784966449D+00 0.3995128261D+00
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1.2750000 1.0000000
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0.2857143744D+00 0.7001154689D+00
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P 3 1.00
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0.3780455879D+01 0.1559162750D+00
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0.8784966449D+00 0.6076837186D+00
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0.2857143744D+00 0.3919573931D+00
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2 3
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S 3 1.00
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0.9910616896D+02 0.1543289673D+00
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0.1805231239D+02 0.5353281423D+00
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0.4885660238D+01 0.4446345422D+00
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S 3 1.00
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0.3780455879D+01 -0.9996722919D-01
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0.8784966449D+00 0.3995128261D+00
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0.2857143744D+00 0.7001154689D+00
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P 3 1.00
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|
0.3780455879D+01 0.1559162750D+00
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0.8784966449D+00 0.6076837186D+00
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0.2857143744D+00 0.3919573931D+00
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@ -5,11 +5,11 @@
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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F F F F F
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F F F F F
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F T T F F
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F T F F F
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# GF2 GF3
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# GF2 GF3
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F F
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F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T T T
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 1 1 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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He 0.0 0.0 0.0
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N 0. 0. 0.
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N 0. 0. 2.
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@ -1,5 +1,5 @@
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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64 0.0000001 T 5 2 1
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# MP:
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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33
input/weight
33
input/weight
@ -1,9 +1,26 @@
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1 3
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1 3
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S 3 1.00
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S 3 1.00
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38.3600000 0.0238090
|
0.9910616896D+02 0.1543289673D+00
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5.7700000 0.1548910
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0.1805231239D+02 0.5353281423D+00
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1.2400000 0.4699870
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0.4885660238D+01 0.4446345422D+00
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S 1 1.00
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S 3 1.00
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0.2976000 1.0000000
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0.3780455879D+01 -0.9996722919D-01
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P 1 1.00
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0.8784966449D+00 0.3995128261D+00
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1.2750000 1.0000000
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0.2857143744D+00 0.7001154689D+00
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P 3 1.00
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0.3780455879D+01 0.1559162750D+00
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0.8784966449D+00 0.6076837186D+00
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0.2857143744D+00 0.3919573931D+00
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2 3
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S 3 1.00
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0.9910616896D+02 0.1543289673D+00
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0.1805231239D+02 0.5353281423D+00
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0.4885660238D+01 0.4446345422D+00
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S 3 1.00
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0.3780455879D+01 -0.9996722919D-01
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0.8784966449D+00 0.3995128261D+00
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0.2857143744D+00 0.7001154689D+00
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P 3 1.00
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0.3780455879D+01 0.1559162750D+00
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0.8784966449D+00 0.6076837186D+00
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0.2857143744D+00 0.3919573931D+00
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@ -34,6 +34,7 @@ subroutine G0W0(doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_mani
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integer :: ispin
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integer :: ispin
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double precision :: EcRPA(nspin)
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: EcGM
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Z(:)
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@ -113,6 +114,15 @@ subroutine G0W0(doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_mani
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call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, &
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call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@G0W0 correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@G0W0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
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@ -139,7 +149,16 @@ subroutine G0W0(doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_mani
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end if
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end if
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call ACFDT(doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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call ACFDT(doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho)
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nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A40,F15.6)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A40,F15.6)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A40,F15.6)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end if
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@ -31,6 +31,7 @@ subroutine RPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENu
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double precision :: rho
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double precision :: rho
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double precision :: EcRPA(nspin)
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double precision :: EcRPA(nspin)
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double precision :: EcAC(nspin)
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! Hello world
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! Hello world
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@ -43,6 +44,7 @@ subroutine RPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENu
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! Initialization
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! Initialization
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EcRPA(:) = 0d0
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EcRPA(:) = 0d0
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EcAC(:) = 0d0
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! Memory allocation
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! Memory allocation
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@ -91,7 +93,18 @@ subroutine RPA(doACFDT,singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,nS,ENu
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write(*,*)
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write(*,*)
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call ACFDT(.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold, &
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call ACFDT(.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho)
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nBas,nC,nO,nV,nR,nS,ERI,e,Omega,XpY,XmY,rho,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'AC@RPA correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A40,F15.6)') 'AC@RPA correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A40,F15.6)') 'AC@RPA correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A40,F15.6)') 'AC@RPA total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end if
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@ -45,6 +45,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW
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double precision :: Conv
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double precision :: Conv
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double precision :: EcRPA(nspin)
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: EcGM
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double precision :: alpha
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double precision :: alpha
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: error_diis(:,:)
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@ -218,6 +219,15 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW
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call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, &
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call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@evGW correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@evGW correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@evGW correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@evGW total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1)
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@ -244,7 +254,16 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW
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end if
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end if
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call ACFDT(doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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call ACFDT(doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho)
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nBas,nC,nO,nV,nR,nS,ERI,eGW,Omega,XpY,XmY,rho,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A40,F15.6)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A40,F15.6)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A40,F15.6)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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end if
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@ -51,19 +51,7 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
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ApB = A + B
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ApB = A + B
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AmB = A - B
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AmB = A - B
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! print*,'A'
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! Diagonalize linear response matrix
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! call matout(nS,nS,A)
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! print*,'B'
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! call matout(nS,nS,B)
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! print*,'A+B'
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! call matout(nS,nS,ApB)
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! print*,'A-B'
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! call matout(nS,nS,AmB)
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! Diagonalize TD-HF matrix
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call diagonalize_matrix(nS,AmB,Omega)
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call diagonalize_matrix(nS,AmB,Omega)
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@ -71,10 +59,8 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
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call print_warning('You may have instabilities in linear response!!')
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call print_warning('You may have instabilities in linear response!!')
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call ADAt(nS,AmB,sqrt(Omega),AmBSq)
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call ADAt(nS,AmB,sqrt(Omega),AmBSq)
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Z = matmul(AmBSq,matmul(ApB,AmBSq))
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! print*,'Z'
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Z = matmul(AmBSq,matmul(ApB,AmBSq))
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! call matout(nS,nS,Z)
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call diagonalize_matrix(nS,Z,Omega)
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call diagonalize_matrix(nS,Z,Omega)
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@ -85,15 +71,10 @@ subroutine linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,r
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XpY = matmul(transpose(Z),AmBSq)
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XpY = matmul(transpose(Z),AmBSq)
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call DA(nS,1d0/sqrt(abs(Omega)),XpY)
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call DA(nS,1d0/sqrt(abs(Omega)),XpY)
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call ADAt(nS,AmB,1d0/sqrt(Omega),AmBSq)
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XmY = matmul(transpose(Z),AmBSq)
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XmY = matmul(transpose(Z),AmBSq)
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call DA(nS,sqrt(abs(Omega)),XmY)
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call DA(nS,sqrt(abs(Omega)),XmY)
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! print*,'X+Y'
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! call matout(nS,nS,XpY)
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! print*,'RPA excitations'
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! call matout(nS,1,Omega)
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! Compute the RPA correlation energy
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! Compute the RPA correlation energy
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EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
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EcRPA = 0.5d0*(sum(Omega) - trace_matrix(nS,A))
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@ -45,6 +45,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW
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double precision :: EqsGW
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double precision :: EqsGW
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double precision :: EcRPA(nspin)
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: EcGM
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double precision :: Conv
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double precision :: Conv
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double precision :: rcond
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double precision :: rcond
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@ -248,6 +249,15 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW
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call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, &
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call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@qsGW correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@qsGW correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@qsGW correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'Tr@RPA@qsGW total energy =',ENuc + EqsGW + EcRPA(1) + EcRPA(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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|
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write(*,*)
|
write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
|
write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A40,F15.6)') 'Tr@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
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@ -274,7 +284,16 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW
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end if
|
end if
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|
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call ACFDT(doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
call ACFDT(doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold, &
|
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nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho)
|
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||||
|
|
||||||
|
write(*,*)
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||||||
|
write(*,*)'-------------------------------------------------------------------------------'
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||||||
|
write(*,'(2X,A40,F15.6)') 'AC@BSE@qsGW correlation energy (singlet) =',EcAC(1)
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|
write(*,'(2X,A40,F15.6)') 'AC@BSE@qsGW correlation energy (triplet) =',EcAC(2)
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|
write(*,'(2X,A40,F15.6)') 'AC@BSE@qsGW correlation energy =',EcAC(1) + EcAC(2)
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|
write(*,'(2X,A40,F15.6)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcAC(1) + EcAC(2)
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|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user