diff --git a/input/methods b/input/methods index 4c47c7d..6c28410 100644 --- a/input/methods +++ b/input/methods @@ -11,9 +11,9 @@ # phRPA* phRPAx* crRPA ppRPA F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 - F F T F F + F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW F F F F F F # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh - F F F F F F + F F F F F T # * unrestricted version available diff --git a/input/options b/input/options index 85b0e2b..91a2b51 100644 --- a/input/options +++ b/input/options @@ -7,11 +7,11 @@ # spin: TDA singlet triplet spin_conserved spin_flip F T T T T # GF: maxSCF thresh DIIS n_diis lin eta renorm reg - 256 0.00001 T 5 T 0.0 0 F + 256 0.00001 T 5 F 0.0 0 F # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg - 256 0.00001 T 5 F 0.0 F T + 256 0.00001 T 5 F 0.0 F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg - 256 0.00001 T 5 T 0.0 F F + 256 0.00001 T 5 F 0.0 F T # ACFDT: AC Kx XBS F F T # BSE: phBSE phBSE2 ppBSE dBSE dTDA diff --git a/src/GF/print_UG0F2.f90 b/src/GF/print_UG0F2.f90 index 7a19acd..1dde74a 100644 --- a/src/GF/print_UG0F2.f90 +++ b/src/GF/print_UG0F2.f90 @@ -40,8 +40,8 @@ subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec) write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,*)' Unrestricted one-shot G0F2 calculation (eV)' - write(*,*)'-------------------------------------------------------------------------------& - -------------------------------------------------' + write(*,*)'-------------------------------------------------------------------------------'& + '-------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & diff --git a/src/GT/GTeh_excitation_density.f90 b/src/GT/GTeh_excitation_density.f90 index 3792e91..f2ab3d5 100644 --- a/src/GT/GTeh_excitation_density.f90 +++ b/src/GT/GTeh_excitation_density.f90 @@ -14,7 +14,7 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) ! Local variables integer :: m,jb,p,q,j,b - double precision,allocatable :: X(:,:),Y(:,:) + double precision :: X,Y ! Output variables @@ -26,17 +26,6 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) rhoL(:,:,:) = 0d0 rhoR(:,:,:) = 0d0 - allocate(X(nS,nS),Y(nS,nS)) - - do m=1,nS - do jb=1,nS - X(jb,m) = 0.5d0*(XpY(m,jb) + XmY(m,jb)) - Y(jb,m) = 0.5d0*(XpY(m,jb) - XmY(m,jb)) - end do - end do - -! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y)) - !$OMP PARALLEL & !$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) & !$OMP PRIVATE(q,p,jb,m,X,Y) & @@ -50,13 +39,12 @@ subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) jb = jb + 1 do m=1,nS - rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X(jb,m) + ERI(p,b,j,q)*Y(jb,m) -! 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) + X = 0.5d0*(XpY(m,jb) + XmY(m,jb)) + Y = 0.5d0*(XpY(m,jb) - XmY(m,jb)) - rhoR(p,q,m) = rhoR(p,q,m) & - + (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) -! rhoR(p,q,m,2) = rhoR(p,q,m,2) & -! + (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) + rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X + ERI(p,b,j,q)*Y + + 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 enddo enddo diff --git a/src/GT/print_G0T0eh.f90 b/src/GT/print_G0T0eh.f90 index 7424f34..2d0a7e0 100644 --- a/src/GT/print_G0T0eh.f90 +++ b/src/GT/print_G0T0eh.f90 @@ -39,14 +39,14 @@ subroutine print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM) enddo write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO energy:',eGT(HOMO)*HaToeV,' eV' - write(*,'(2X,A60,F15.6,A3)') 'G0T0eh LUMO energy:',eGT(LUMO)*HaToeV,' eV' - write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO-LUMO gap :',Gap*HaToeV,' eV' + write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO energy =',eGT(HOMO)*HaToeV,' eV' + write(*,'(2X,A60,F15.6,A3)') 'G0T0eh LUMO energy =',eGT(LUMO)*HaToeV,' eV' + write(*,'(2X,A60,F15.6,A3)') 'G0T0eh HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh total energy :',ENuc + ERHF + EcRPA,' au' - write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh correlation energy:',EcRPA,' au' - write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh total energy :',ENuc + ERHF + EcGM,' au' - write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh correlation energy:',EcGM,' au' + write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh total energy =',ENuc + ERHF + EcRPA,' au' + write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0T0eh correlation energy =',EcRPA,' au' + write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh total energy =',ENuc + ERHF + EcGM,' au' + write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0eh correlation energy =',EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*)