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qsGF2

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This commit is contained in:
Pierre-Francois Loos 2021-03-05 22:34:48 +01:00
parent cecaf03c57
commit ab7cf0401e
9 changed files with 461 additions and 22 deletions
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8
input/methods
View File

@ -9,11 +9,11 @@
# CIS* CIS(D) CID CISD
F F F F
# RPA* RPAx* ppRPA
T F F
# G0F2 evGF2 G0F3 evGF3
F F F F
F F F
# G0F2 evGF2 qsGF2 G0F3 evGF3
F F T F F
# G0W0* evGW* qsGW*
F F T
F F F
# G0T0 evGT qsGT
F F F
# MCMP2

4
mol/benzene.xyz
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@ -1,5 +1,5 @@
12
Benzene,^1A_{1g},CC3,aug-cc-pVTZ
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000
@ -11,4 +11,4 @@ H -2.14171677 -1.23652075 0.00000000
H 0.00000000 -2.47304151 0.00000000
H 2.14171677 -1.23652075 0.00000000
H 2.14171677 1.23652075 0.00000000
H 0.00000000 2.47304151 0.00000000
H 0.00000000 2.47304151 0.00000000

9
src/MBPT/G0F2.f90
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@ -1,5 +1,4 @@
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform a one-shot second-order Green function calculation
@ -13,8 +12,8 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
integer,intent(in) :: nBas
@ -116,7 +115,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
end if

8
src/MBPT/evGF2.f90
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@ -1,4 +1,4 @@
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold, &
subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent second-order Green function calculation
@ -16,8 +16,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold
integer,intent(in) :: maxSCF
double precision,intent(in) :: thresh
integer,intent(in) :: max_diis
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
integer,intent(in) :: nBas
@ -169,7 +169,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold
if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
end if

122
src/MBPT/print_qsGF2.f90 Normal file
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@ -0,0 +1,122 @@
subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC,Z,EqsGF2,dipole)
! Print one-electron energies and other stuff for qsGF2
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nO
integer,intent(in) :: nSCF
double precision,intent(in) :: ENuc
double precision,intent(in) :: Conv
double precision,intent(in) :: thresh
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: c(nBas)
double precision,intent(in) :: P(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
double precision,intent(in) :: dipole(ncart)
! Local variables
integer :: q,ixyz,HOMO,LUMO
double precision :: Gap,ET,EV,EJ,Ex,Ec
double precision,external :: trace_matrix
! Output variables
double precision,intent(out) :: EqsGF2
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGF2(LUMO)-eGF2(HOMO)
! Compute energies
ET = trace_matrix(nBas,matmul(P,T))
EV = trace_matrix(nBas,matmul(P,V))
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
Ec = 0.50d0*trace_matrix(nBas,matmul(P,SigC))
EqsGF2 = ET + EV + EJ + Ex + Ec
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
if(nSCF < 10) then
write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
else
write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
endif
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do q=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF2(q)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO energy:',eGF2(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGF2 LUMO energy:',eGF2(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') ' qsGF2 total energy:',EqsGF2 + ENuc,' au'
write(*,'(2X,A30,F15.6,A3)') ' qsGF2 exchange energy:',Ex,' au'
write(*,*)'-------------------------------------------'
write(*,*)
! Dump results for final iteration
if(Conv < thresh) then
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' Summary '
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au'
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF2,' au'
write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------'
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGF2 MO coefficients'
write(*,'(A50)') '---------------------------------------'
call matout(nBas,nBas,c)
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A32)') ' qsGF2 MO energies'
write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eGF2)
write(*,*)
endif
end subroutine print_qsGF2

222
src/MBPT/qsGF2.f90 Normal file
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@ -0,0 +1,222 @@
subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta,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)
! Perform a quasiparticle self-consistent GF2 calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
logical,intent(in) :: BSE
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
! Local variables
integer :: nSCF
integer :: nBasSq
integer :: ispin
integer :: n_diis
double precision :: EqsGF2
double precision :: Conv
double precision :: rcond
double precision,external :: trace_matrix
double precision :: dipole(ncart)
double precision :: EcBSE(nspin)
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: c(:,:)
double precision,allocatable :: cp(:,:)
double precision,allocatable :: eGF2(:)
double precision,allocatable :: P(:,:)
double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:)
double precision,allocatable :: J(:,:)
double precision,allocatable :: K(:,:)
double precision,allocatable :: SigC(:,:)
double precision,allocatable :: SigCp(:,:)
double precision,allocatable :: SigCm(:,:)
double precision,allocatable :: Z(:)
double precision,allocatable :: error(:,:)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Self-consistent qsGF2 calculation |'
write(*,*)'************************************************'
write(*,*)
! Warning
write(*,*) '!! ERIs in MO basis will be overwritten in qsGF2 !!'
write(*,*)
! Stuff
nBasSq = nBas*nBas
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Memory allocation
allocate(eGF2(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))
! Initialization
nSCF = -1
n_diis = 0
ispin = 1
Conv = 1d0
P(:,:) = PHF(:,:)
eGF2(:) = eHF(:)
c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0
error_diis(:,:) = 0d0
!------------------------------------------------------------------------
! Main loop
!------------------------------------------------------------------------
do while(Conv > thresh .and. nSCF <= maxSCF)
! Increment
nSCF = nSCF + 1
! Buid Coulomb matrix
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
! AO to MO transformation of two-electron integrals
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
! Compute self-energy and renormalization factor
call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
! Make correlation self-energy Hermitian and transform it back to AO basis
SigCp = 0.5d0*(SigC + transpose(SigC))
SigCm = 0.5d0*(SigC - transpose(SigC))
call MOtoAO_transform(nBas,S,c,SigCp)
! Solve the quasi-particle equation
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
! Compute commutator and convergence criteria
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
Conv = maxval(abs(error))
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
! Diagonalize Hamiltonian in AO basis
Fp = matmul(transpose(X),matmul(F,X))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,eGF2)
c = matmul(X,cp)
! Compute new density matrix in the AO basis
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
! Print results
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigCp,Z,EqsGF2,dipole)
enddo
!------------------------------------------------------------------------
! End main loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF+1) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
endif
! Deallocate memory
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,error,error_diis,F_diis)
! Perform BSE calculation
if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGF2,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGF2 total energy =',ENuc + EqsGF2 + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine qsGF2

73
src/MBPT/self_energy_GF2.f90 Normal file
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@ -0,0 +1,73 @@
subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: i,j,a,b
integer :: p,q
double precision :: eps
double precision :: num
! Output variables
double precision,intent(out) :: SigC(nBas,nBas)
double precision,intent(out) :: Z(nBas)
! Initialize
SigC(:,:) = 0d0
Z(:) = 0d0
! Compute GF2 self-energy
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF2(p) + eHF(a) - eHF(i) - eHF(j)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
end do
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF2(p) + eHF(i) - eHF(a) - eHF(b)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
end do
end do
end do
Z(:) = 1d0/(1d0 - Z(:))
end subroutine self_energy_GF2

24
src/QuAcK/QuAcK.f90
View File

@ -14,7 +14,7 @@ program QuAcK
logical :: doCIS,doCIS_D,doCID,doCISD
logical :: doRPA,doRPAx,doppRPA
logical :: doADC
logical :: doG0F2,doevGF2,doG0F3,doevGF3
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW
logical :: doG0T0,doevGT,doqsGT
logical :: doMCMP2,doMinMCMP2
@ -164,7 +164,8 @@ program QuAcK
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
doCIS,doCIS_D,doCID,doCISD, &
doRPA,doRPAx,doppRPA, &
doG0F2,doevGF2,doG0F3,doevGF3, &
doG0F2,doevGF2,doqsGF2, &
doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, &
doG0T0,doevGT,doqsGT, &
doMCMP2)
@ -839,6 +840,25 @@ program QuAcK
end if
!------------------------------------------------------------------------
! Perform qsGF2 calculation
!------------------------------------------------------------------------
if(doqsGF2) then
call cpu_time(start_GF2)
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,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)
call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF2,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute G0F3 electronic binding energies
!------------------------------------------------------------------------

13
src/QuAcK/read_methods.f90
View File

@ -4,7 +4,8 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
do_drCCD,do_rCCD,do_lCCD,do_pCCD, &
doCIS,doCIS_D,doCID,doCISD, &
doRPA,doRPAx,doppRPA, &
doG0F2,doevGF2,doG0F3,doevGF3, &
doG0F2,doevGF2,doqsGF2, &
doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, &
doG0T0,doevGT,doqsGT, &
doMCMP2)
@ -21,7 +22,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
logical,intent(out) :: do_drCCD,do_rCCD,do_lCCD,do_pCCD
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD
logical,intent(out) :: doRPA,doRPAx,doppRPA
logical,intent(out) :: doG0F2,doevGF2,doG0F3,doevGF3
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical,intent(out) :: doG0W0,doevGW,doqsGW
logical,intent(out) :: doG0T0,doevGT,doqsGT
logical,intent(out) :: doMCMP2
@ -66,6 +67,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
doG0F2 = .false.
doevGF2 = .false.
doqsGF2 = .false.
doG0F3 = .false.
doevGF3 = .false.
@ -132,11 +134,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
! Read Green function methods
read(1,*)
read(1,*) answer1,answer2,answer3,answer4
read(1,*) answer1,answer2,answer3,answer4,answer5
if(answer1 == 'T') doG0F2 = .true.
if(answer2 == 'T') doevGF2 = .true.
if(answer3 == 'T') doG0F3 = .true.
if(answer4 == 'T') doevGF3 = .true.
if(answer3 == 'T') doqsGF2 = .true.
if(answer4 == 'T') doG0F3 = .true.
if(answer5 == 'T') doevGF3 = .true.
! Read GW methods