mirror of https://github.com/pfloos/quack
qsGF2
This commit is contained in:
parent
cecaf03c57
commit
ab7cf0401e
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@ -9,11 +9,11 @@
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# CIS* CIS(D) CID CISD
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F F F F
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# RPA* RPAx* ppRPA
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T F F
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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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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# G0W0* evGW* qsGW*
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F F T
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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12
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Benzene,^1A_{1g},CC3,aug-cc-pVTZ
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C 0.00000000 1.39250319 0.00000000
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C -1.20594314 0.69625160 0.00000000
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C -1.20594314 -0.69625160 0.00000000
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@ -11,4 +11,4 @@ H -2.14171677 -1.23652075 0.00000000
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H 0.00000000 -2.47304151 0.00000000
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H 2.14171677 -1.23652075 0.00000000
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H 2.14171677 1.23652075 0.00000000
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H 0.00000000 2.47304151 0.00000000
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H 0.00000000 2.47304151 0.00000000
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@ -1,5 +1,4 @@
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subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,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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@ -13,8 +12,8 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: evDyn
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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@ -116,7 +115,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold, &
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if(BSE) then
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
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end if
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@ -1,4 +1,4 @@
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subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold,triplet_manifold, &
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subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform eigenvalue self-consistent second-order Green function calculation
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@ -16,8 +16,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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@ -169,7 +169,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet_manifold
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if(BSE) then
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
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call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
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end if
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@ -0,0 +1,122 @@
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subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC,Z,EqsGF2,dipole)
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! Print one-electron energies and other stuff for qsGF2
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF2(nBas)
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double precision,intent(in) :: c(nBas)
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
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double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
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double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: q,ixyz,HOMO,LUMO
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double precision :: Gap,ET,EV,EJ,Ex,Ec
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: EqsGF2
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eGF2(LUMO)-eGF2(HOMO)
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! Compute energies
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ET = trace_matrix(nBas,matmul(P,T))
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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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EqsGF2 = ET + EV + EJ + Ex + Ec
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'W',nSCF,' calculation'
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endif
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do q=1,nBas
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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)') &
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'|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF2(q)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO energy:',eGF2(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGF2 LUMO energy:',eGF2(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGF2 HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsGF2 total energy:',EqsGF2 + ENuc,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGF2 exchange energy:',Ex,' au'
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write(*,*)'-------------------------------------------'
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write(*,*)
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! Dump results for final iteration
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if(Conv < thresh) then
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' Summary '
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
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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)') ' 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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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGF2,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF2,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '-----------------------------------------'
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,c)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') ' qsGF2 MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eGF2)
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write(*,*)
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endif
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end subroutine print_qsGF2
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@ -0,0 +1,222 @@
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subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GF2 calculation
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: maxSCF
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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logical,intent(in) :: BSE
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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) :: evDyn
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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) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
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! Local variables
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integer :: nSCF
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integer :: nBasSq
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integer :: ispin
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integer :: n_diis
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double precision :: EqsGF2
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double precision :: Conv
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double precision :: rcond
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double precision,external :: trace_matrix
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double precision :: dipole(ncart)
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double precision :: EcBSE(nspin)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: c(:,:)
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double precision,allocatable :: cp(:,:)
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double precision,allocatable :: eGF2(:)
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double precision,allocatable :: P(:,:)
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double precision,allocatable :: F(:,:)
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double precision,allocatable :: Fp(:,:)
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double precision,allocatable :: J(:,:)
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double precision,allocatable :: K(:,:)
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double precision,allocatable :: SigC(:,:)
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double precision,allocatable :: SigCp(:,:)
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double precision,allocatable :: SigCm(:,:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: error(:,:)
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! Hello world
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| Self-consistent qsGF2 calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Warning
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write(*,*) '!! ERIs in MO basis will be overwritten in qsGF2 !!'
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write(*,*)
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! Stuff
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nBasSq = nBas*nBas
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! TDA
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if(TDA) then
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write(*,*) 'Tamm-Dancoff approximation activated!'
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write(*,*)
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end if
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! Memory allocation
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allocate(eGF2(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
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error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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nSCF = -1
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n_diis = 0
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ispin = 1
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Conv = 1d0
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P(:,:) = PHF(:,:)
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eGF2(:) = eHF(:)
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c(:,:) = cHF(:,:)
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F_diis(:,:) = 0d0
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error_diis(:,:) = 0d0
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!------------------------------------------------------------------------
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! Main loop
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!------------------------------------------------------------------------
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do while(Conv > thresh .and. nSCF <= maxSCF)
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! Increment
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nSCF = nSCF + 1
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! Buid Coulomb matrix
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call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
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! Compute exchange part of the self-energy
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call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
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! AO to MO transformation of two-electron integrals
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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
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! Compute self-energy and renormalization factor
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call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
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! Make correlation self-energy Hermitian and transform it back to AO basis
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SigCp = 0.5d0*(SigC + transpose(SigC))
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SigCm = 0.5d0*(SigC - transpose(SigC))
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call MOtoAO_transform(nBas,S,c,SigCp)
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! Solve the quasi-particle equation
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F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
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! Compute commutator and convergence criteria
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error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
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Conv = maxval(abs(error))
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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! Diagonalize Hamiltonian in AO basis
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Fp = matmul(transpose(X),matmul(F,X))
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cp(:,:) = Fp(:,:)
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call diagonalize_matrix(nBas,cp,eGF2)
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c = matmul(X,cp)
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! Compute new density matrix in the AO basis
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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|
||||
! 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
|
||||
|
|
@ -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
|
||||
|
|
@ -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
|
||||
!------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue