mirror of https://github.com/pfloos/quack
modify print in GTeh
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@ -11,9 +11,9 @@
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F T F F
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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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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F F
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F F F F F T
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# * unrestricted version available
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@ -7,11 +7,11 @@
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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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# 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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256 0.00001 T 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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256 0.00001 T 5 F 0.0 F T
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256 0.00001 T 5 F 0.0 F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.0 F F
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256 0.00001 T 5 F 0.0 F T
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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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@ -40,8 +40,8 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'&
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'-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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@ -14,7 +14,7 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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! Local variables
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integer :: m,jb,p,q,j,b
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double precision,allocatable :: X(:,:),Y(:,:)
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double precision :: X,Y
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! Output variables
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@ -26,17 +26,6 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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rhoL(:,:,:) = 0d0
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rhoR(:,:,:) = 0d0
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allocate(X(nS,nS),Y(nS,nS))
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do m=1,nS
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do jb=1,nS
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X(jb,m) = 0.5d0*(XpY(m,jb) + XmY(m,jb))
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Y(jb,m) = 0.5d0*(XpY(m,jb) - XmY(m,jb))
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end do
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end do
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! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y))
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!$OMP PARALLEL &
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!$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) &
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!$OMP PRIVATE(q,p,jb,m,X,Y) &
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@ -50,13 +39,12 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR)
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jb = jb + 1
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do m=1,nS
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rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X(jb,m) + ERI(p,b,j,q)*Y(jb,m)
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! rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,j,b,q)*Y(jb,m) + ERI(p,b,j,q)*X(jb,m)
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X = 0.5d0*(XpY(m,jb) + XmY(m,jb))
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Y = 0.5d0*(XpY(m,jb) - XmY(m,jb))
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rhoR(p,q,m) = rhoR(p,q,m) &
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+ (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y(jb,m)
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! rhoR(p,q,m,2) = rhoR(p,q,m,2) &
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! + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X(jb,m)
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rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y
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rhoR(p,q,m) = rhoR(p,q,m) + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y
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enddo
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enddo
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@ -39,14 +39,14 @@ subroutine print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM)
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO energy:',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0eh LUMO energy:',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO energy =',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0eh LUMO energy =',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO-LUMO gap =',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh total energy :',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh correlation energy:',EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh total energy :',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh correlation energy:',EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh total energy =',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh correlation energy =',EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh total energy =',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh correlation energy =',EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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