mirror of https://github.com/pfloos/quack
ppBSE2@GF2
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F T F F
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F F F F F F
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# * unrestricted version available
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@ -5,7 +5,7 @@
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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T T F T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F F F T
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F F T T T
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@ -1,4 +1,4 @@
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subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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subroutine G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform a one-shot second-order Green function calculation
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@ -8,7 +8,8 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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! Input variables
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logical,intent(in) :: BSE
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logical,intent(in) :: dophBSE
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logical,intent(in) :: doppBSE
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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@ -33,8 +34,8 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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double precision :: Ec
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double precision :: EcBSE(nspin)
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double precision,allocatable :: eGF2(:)
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double precision,allocatable :: eGF2lin(:)
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double precision,allocatable :: eGF(:)
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double precision,allocatable :: eGFlin(:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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@ -48,7 +49,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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! Memory allocation
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allocate(SigC(nBas),Z(nBas),eGF2(nBas),eGF2lin(nBas))
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allocate(SigC(nBas),Z(nBas),eGF(nBas),eGFlin(nBas))
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if(linearize) then
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@ -69,33 +70,46 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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end if
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eGF2lin(:) = eHF(:) + Z(:)*SigC(:)
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eGFlin(:) = eHF(:) + Z(:)*SigC(:)
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if(linearize) then
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eGF2(:) = eGF2lin(:)
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eGF(:) = eGFlin(:)
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
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write(*,*)
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call QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2lin,ERI,eGF2)
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call QP_graph_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGFlin,ERI,eGF)
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end if
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! Print results
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
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call print_G0F2(nBas,nO,eHF,SigC,eGF2,Z,ENuc,ERHF,Ec)
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
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call print_G0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
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! Perform BSE2 calculation
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if(BSE) then
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if(dophBSE) then
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call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy =',sum(EcBSE(:))
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 total energy =',ENuc + EHF + sum(EcBSE(:))
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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! Perform ppBSE2 calculation
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if(doppBSE) call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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end subroutine
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@ -81,7 +81,7 @@ subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,t
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,epsHF)
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else
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call G0F2(dophBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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call G0F2(dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
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end if
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call cpu_time(end_GF)
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@ -104,7 +104,7 @@ subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,t
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,epsHF)
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else
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call evGF2(dophBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
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call evGF2(dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
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ERI,dipole_int,epsHF)
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end if
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@ -128,7 +128,7 @@ subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,t
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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call qsGF2(maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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call qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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end if
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call cpu_time(end_GF)
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@ -1,4 +1,4 @@
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subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE)
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subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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! Compute the second-order Bethe-Salpeter excitation energies
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@ -20,7 +20,6 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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@ -75,7 +74,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Compute dynamic correction for BSE via perturbation theory
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if(dBSE) &
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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end if
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@ -108,7 +107,7 @@ subroutine GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
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! Compute dynamic correction for BSE via perturbation theory
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if(dBSE) &
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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end if
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@ -1,4 +1,4 @@
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subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
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! Compute dynamical effects via perturbation theory for BSE
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@ -19,7 +19,6 @@ subroutine GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ER
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: KA_sta(nS,nS)
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double precision,intent(in) :: KB_sta(nS,nS)
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@ -0,0 +1,164 @@
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subroutine GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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! Compute the Bethe-Salpeter excitation energies at the pp level
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: ispin
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logical :: dRPA = .false.
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integer :: nOO
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integer :: nVV
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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double precision,allocatable :: Dpp(:,:)
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double precision,allocatable :: Om1(:)
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double precision,allocatable :: X1(:,:)
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double precision,allocatable :: Y1(:,:)
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double precision,allocatable :: Om2(:)
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double precision,allocatable :: X2(:,:)
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double precision,allocatable :: Y2(:,:)
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double precision,allocatable :: KB_sta(:,:)
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double precision,allocatable :: KC_sta(:,:)
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double precision,allocatable :: KD_sta(:,:)
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! Output variables
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double precision,intent(out) :: EcBSE(nspin)
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!-------------------
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! Singlet manifold
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!-------------------
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if(singlet) then
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write(*,*) '****************'
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write(*,*) '*** Singlets ***'
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write(*,*) '****************'
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write(*,*)
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ispin = 1
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EcBSE(ispin) = 0d0
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nOO = nO*(nO+1)/2
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nVV = nV*(nV+1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,KB_sta)
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call GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,KC_sta)
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call GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,KD_sta)
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
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Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
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Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
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Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
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call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
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call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
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!----------------------------------------------------!
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! Compute the dynamical screening at the ppBSE level !
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!----------------------------------------------------!
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! if(dBSE) &
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! call GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eGF,ERI,dipole_int, &
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! Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
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deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
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end if
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!-------------------
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! Triplet manifold
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!-------------------
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if(triplet) then
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write(*,*) '****************'
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write(*,*) '*** Triplets ***'
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write(*,*) '****************'
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write(*,*)
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ispin = 2
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EcBSE(ispin) = 0d0
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
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Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
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Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
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KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
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! Compute BSE excitation energies
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if(.not.TDA) call GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,KB_sta)
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call GF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,KC_sta)
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call GF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,KD_sta)
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||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
|
||||
call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
|
||||
|
||||
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
|
||||
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
|
||||
|
||||
call print_transition_vectors_pp(.false.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
|
||||
|
||||
!----------------------------------------------------!
|
||||
! Compute the dynamical screening at the ppBSE level !
|
||||
!----------------------------------------------------!
|
||||
|
||||
! if(dBSE) &
|
||||
! call GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
! Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
|
|
@ -0,0 +1,114 @@
|
|||
subroutine GF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
logical,intent(in) :: dTDA
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: Om1(nVV)
|
||||
double precision,intent(in) :: X1(nVV,nVV)
|
||||
double precision,intent(in) :: Y1(nOO,nVV)
|
||||
double precision,intent(in) :: Om2(nOO)
|
||||
double precision,intent(in) :: X2(nVV,nOO)
|
||||
double precision,intent(in) :: Y2(nOO,nOO)
|
||||
double precision,intent(in) :: KB_sta(nVV,nOO)
|
||||
double precision,intent(in) :: KC_sta(nVV,nVV)
|
||||
double precision,intent(in) :: KD_sta(nOO,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ab,ij
|
||||
|
||||
integer :: maxOO = 10
|
||||
integer :: maxVV = 10
|
||||
|
||||
double precision,allocatable :: Om1Dyn(:)
|
||||
double precision,allocatable :: Om2Dyn(:)
|
||||
double precision,allocatable :: Z1Dyn(:)
|
||||
double precision,allocatable :: Z2Dyn(:)
|
||||
|
||||
double precision,allocatable :: KB_dyn(:,:)
|
||||
double precision,allocatable :: KC_dyn(:,:)
|
||||
double precision,allocatable :: KD_dyn(:,:)
|
||||
double precision,allocatable :: ZC_dyn(:,:)
|
||||
double precision,allocatable :: ZD_dyn(:,:)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), &
|
||||
KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
|
||||
ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
|
||||
|
||||
if(dTDA) then
|
||||
write(*,*)
|
||||
write(*,*) '*** dynamical TDA activated ***'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static ppBSE2 double electron attachment energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
|
||||
do ab=1,min(nVV,maxVV)
|
||||
|
||||
! if(.not.dTDA) call GF2_ppBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGF,OmBSE(ab),KB_dyn)
|
||||
call GF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGF,Om1(ab),KC_dyn,ZC_dyn)
|
||||
|
||||
Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
|
||||
Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
|
||||
|
||||
Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab))
|
||||
Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab)
|
||||
|
||||
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
|
||||
ab,Om1(ab)*HaToeV,(Om1(ab)+Om1Dyn(ab))*HaToeV,Om1Dyn(ab)*HaToeV,Z1Dyn(ab)
|
||||
|
||||
end do
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static ppBSE2 double electron detachment energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
|
||||
do ij=1,min(nOO,maxOO)
|
||||
|
||||
! if(.not.dTDA) call GF2_ppBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGF,OmBSE(ab),KB_dyn)
|
||||
call GF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGF,Om2(ij),KD_dyn,ZD_dyn)
|
||||
|
||||
Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
|
||||
Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
|
||||
|
||||
Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij))
|
||||
Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij)
|
||||
|
||||
write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
|
||||
ij,Om2(ij)*HaToeV,(Om2(ij)+Om2Dyn(ij))*HaToeV,Om2Dyn(ij)*HaToeV,Z2Dyn(ij)
|
||||
|
||||
end do
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
||||
subroutine evGF2(dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform eigenvalue self-consistent second-order Green function calculation
|
||||
|
|
@ -8,7 +8,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: dophBSE
|
||||
logical,intent(in) :: doppBSE
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
|
|
@ -41,7 +42,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|||
double precision :: EcBSE(nspin)
|
||||
double precision :: Conv
|
||||
double precision :: rcond
|
||||
double precision,allocatable :: eGF2(:)
|
||||
double precision,allocatable :: eGF(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: SigC(:)
|
||||
double precision,allocatable :: Z(:)
|
||||
|
|
@ -58,7 +59,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(SigC(nBas),Z(nBas),eGF2(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||
allocate(SigC(nBas),Z(nBas),eGF(nBas),eOld(nBas),error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||
|
||||
! Initialization
|
||||
|
||||
|
|
@ -67,7 +68,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|||
n_diis = 0
|
||||
e_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
eGF2(:) = eHF(:)
|
||||
eGF(:) = eHF(:)
|
||||
eOld(:) = eHF(:)
|
||||
rcond = 0d0
|
||||
|
||||
|
|
@ -81,39 +82,39 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|||
|
||||
if(regularize) then
|
||||
|
||||
call regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
|
||||
call regularized_self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,ERI,SigC,Z)
|
||||
|
||||
else
|
||||
|
||||
call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
|
||||
call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,ERI,SigC,Z)
|
||||
|
||||
end if
|
||||
|
||||
if(linearize) then
|
||||
|
||||
eGF2(:) = eHF(:) + Z(:)*SigC(:)
|
||||
eGF(:) = eHF(:) + Z(:)*SigC(:)
|
||||
|
||||
else
|
||||
|
||||
eGF2(:) = eHF(:) + SigC(:)
|
||||
eGF(:) = eHF(:) + SigC(:)
|
||||
|
||||
end if
|
||||
|
||||
Conv = maxval(abs(eGF2 - eOld))
|
||||
Conv = maxval(abs(eGF - eOld))
|
||||
|
||||
! Print results
|
||||
|
||||
call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF2,Ec)
|
||||
call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF2,ENuc,ERHF,Ec)
|
||||
call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
|
||||
call print_evGF2(nBas,nO,nSCF,Conv,eHF,SigC,Z,eGF,ENuc,ERHF,Ec)
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF2-eOld,eGF2)
|
||||
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF-eOld,eGF)
|
||||
|
||||
if(abs(rcond) < 1d-15) n_diis = 0
|
||||
|
||||
eOld(:) = eGF2(:)
|
||||
eOld(:) = eGF(:)
|
||||
|
||||
! Increment
|
||||
|
||||
|
|
@ -140,10 +141,23 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,singlet,triplet, &
|
|||
|
||||
! Perform BSE2 calculation
|
||||
|
||||
if(BSE) then
|
||||
if(dophBSE) then
|
||||
|
||||
call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 correlation energy (triplet) =',EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 correlation energy =',sum(EcBSE(:))
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGF2 total energy =',ENuc + EHF + sum(EcBSE(:))
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
|
||||
if(doppBSE) call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
end subroutine
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
subroutine qsGF2(maxSCF,thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
|
|
@ -12,7 +12,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
double precision,intent(in) :: thresh
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: dophBSE
|
||||
logical,intent(in) :: doppBSE
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
|
|
@ -63,7 +64,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
double precision,allocatable :: F_diis(:,:)
|
||||
double precision,allocatable :: c(:,:)
|
||||
double precision,allocatable :: cp(:,:)
|
||||
double precision,allocatable :: eGF2(:)
|
||||
double precision,allocatable :: eGF(:)
|
||||
double precision,allocatable :: eOld(:)
|
||||
double precision,allocatable :: P(:,:)
|
||||
double precision,allocatable :: F(:,:)
|
||||
|
|
@ -104,7 +105,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGF2(nBas),eOld(nbas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
allocate(eGF(nBas),eOld(nbas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||||
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||||
|
||||
|
|
@ -116,7 +117,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eOld(:) = eHF(:)
|
||||
eGF2(:) = eHF(:)
|
||||
eGF(:) = eHF(:)
|
||||
c(:,:) = cHF(:,:)
|
||||
F_diis(:,:) = 0d0
|
||||
error_diis(:,:) = 0d0
|
||||
|
|
@ -148,11 +149,11 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
|
||||
if(regularize) then
|
||||
|
||||
call regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
|
||||
call regularized_self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,ERI_MO,SigC,Z)
|
||||
|
||||
else
|
||||
|
||||
call GF2_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
|
||||
call GF2_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,ERI_MO,SigC,Z)
|
||||
|
||||
end if
|
||||
|
||||
|
|
@ -184,7 +185,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
|
||||
Fp = matmul(transpose(X),matmul(F,X))
|
||||
cp(:,:) = Fp(:,:)
|
||||
call diagonalize_matrix(nBas,cp,eGF2)
|
||||
call diagonalize_matrix(nBas,cp,eGF)
|
||||
c = matmul(X,cp)
|
||||
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||||
|
||||
|
|
@ -194,8 +195,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(eGF2 - eOld))
|
||||
eOld(:) = eGF2(:)
|
||||
Conv = maxval(abs(eGF - eOld))
|
||||
eOld(:) = eGF(:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
|
|
@ -219,7 +220,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
|
|||
|
||||
! Correlation energy
|
||||
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec)
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF,Ec)
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! Total energy
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@ -231,7 +232,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
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!------------------------------------------------------------------------
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigCp,Z, &
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,P,T,V,J,K,F,SigCp,Z, &
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ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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enddo
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@ -259,19 +260,24 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,singlet,triplet, &
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! Perform BSE calculation
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if(BSE) then
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if(dophBSE) then
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call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGF2,EcBSE)
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call GF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGF,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 correlation energy =',sum(EcBSE(:))
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 total energy =',ENuc + EqsGF2 + sum(EcBSE(:))
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGF2 correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGF2 correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGF2 correlation energy =',sum(EcBSE(:))
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||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGF2 total energy =',ENuc + EqsGF2 + sum(EcBSE(:))
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
|
||||
if(doppBSE) call GF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGF,EcBSE)
|
||||
|
||||
end subroutine
|
||||
|
|
|
|||
|
|
@ -109,8 +109,8 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
|
|||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
|
||||
call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KD_sta)
|
||||
call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
|
||||
call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
|
||||
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
|
||||
|
|
@ -161,8 +161,8 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
|
|||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
|
||||
call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KD_sta)
|
||||
call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
|
||||
call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
|
||||
|
||||
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
|
|
|
|||
|
|
@ -56,7 +56,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
|
|||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Om1Dyn(nVV),Om2Dyn(nOO),Z1Dyn(maxVV),Z2Dyn(maxOO), &
|
||||
allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), &
|
||||
KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), &
|
||||
ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO))
|
||||
|
||||
|
|
@ -77,7 +77,6 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
|
|||
! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
|
||||
call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn)
|
||||
|
||||
|
||||
Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
|
||||
Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue