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https://github.com/pfloos/quack
synced 2024-08-25 05:31:47 +02:00
debug GM correlation energy
This commit is contained in:
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6061f1b507
commit
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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T F F
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F F T
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -5,14 +5,14 @@
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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 T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.0 3
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.00367493 F F F F F
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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F F T F
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F T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -44,7 +44,7 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + EK,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',EK,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',ERHF,' au'
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@ -70,10 +70,10 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
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@ -49,6 +49,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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integer :: is
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integer :: ispin
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double precision :: EcRPA
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double precision :: EcGM(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision,allocatable :: SigC(:,:)
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@ -131,7 +132,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Compute self-energy !
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!---------------------!
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC)
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
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!--------------------------------!
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! Compute renormalization factor !
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@ -170,7 +171,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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! Dump results
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call print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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call print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Free memory
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@ -57,6 +57,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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double precision :: rcond(nspin)
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double precision :: Conv
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double precision :: EcRPA
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double precision :: EcGM(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: alpha
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@ -167,12 +168,12 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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if(G0W) then
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC)
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
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else
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC)
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call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
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call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
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endif
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@ -189,7 +190,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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! Print results
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call print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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call print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Linear mixing or DIIS extrapolation
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@ -1,4 +1,4 @@
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subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for G0W0
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@ -10,6 +10,7 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcGM(nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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@ -64,6 +65,8 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@UG0W0 total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@UG0W0 correlation energy:',sum(EcGM(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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@ -1,4 +1,4 @@
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subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for evGW
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@ -11,6 +11,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcGM(nspin)
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double precision,intent(in) :: Conv
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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@ -74,6 +75,8 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evGW total energy :',ENuc + EUHF + sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@evGW correlation energy:',sum(EcGM(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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@ -37,7 +37,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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EV = trace_matrix(nBas,matmul(P,V))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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Ec = 0.50d0*trace_matrix(nBas,matmul(P,SigC))
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Ec = -0.50d0*trace_matrix(nBas,matmul(P,SigC))
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EqsGW = ET + EV + EJ + Ex + Ec
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! Dump results
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@ -86,7 +86,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
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write(*,'(A50)') '---------------------------------------'
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@ -133,10 +133,10 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
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write(*,*)
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
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@ -332,10 +332,10 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
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! Correlation energy
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Ec(1) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,1)))
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Ec(2) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,2))) &
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+ 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,1)))
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Ec(3) = 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,2)))
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Ec(1) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,1)))
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Ec(2) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,1),SigCp(:,:,2))) &
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- 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,1)))
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Ec(3) = - 0.25d0*trace_matrix(nBas,matmul(P(:,:,2),SigCp(:,:,2)))
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! Total energy
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@ -1,4 +1,4 @@
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subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC)
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subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
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! Compute diagonal of the correlation part of the self-energy
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@ -26,10 +26,12 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,
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! Output variables
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double precision,intent(out) :: SigC(nBas,nspin)
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double precision :: EcGM(nspin)
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! Initialize
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SigC(:,:) = 0d0
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EcGM(:) = 0d0
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!--------------!
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! Spin-up part !
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@ -57,6 +59,17 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,
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end do
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end do
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! GM correlation energy
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do i=nC(1)+1,nO(1)
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do a=nO(1)+1,nBas-nR(1)
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do jb=1,nSt
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eps = e(a,1) - e(i,1) + Omega(jb)
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EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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!----------------!
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! Spin-down part !
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!----------------!
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@ -83,4 +96,16 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,
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end do
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end do
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! GM correlation energy
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do i=nC(2)+1,nO(2)
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do a=nO(2)+1,nBas-nR(2)
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do jb=1,nSt
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eps = e(a,2) - e(i,2) + Omega(jb)
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EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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end subroutine unrestricted_self_energy_correlation_diag
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