mirror of https://github.com/pfloos/quack
working on qsUGF2
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@ -1,7 +1,7 @@
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# RHF UHF KS MOM
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T F F F
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F T F F
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# MP2* MP3 MP2-F12
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T F F
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F F F
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# CCD DCD CCSD CCSD(T)
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F F F F
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# drCCD rCCD lCCD pCCD
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@ -10,10 +10,10 @@
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F F F F
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# RPA* RPAx* ppRPA
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F F F
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# G0F2 evGF2 qsGF2 G0F3 evGF3
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F 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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# 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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@ -1,4 +1,5 @@
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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,Ec,dipole)
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subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, &
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ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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! Print one-electron energies and other stuff for qsGF2
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@ -20,40 +21,35 @@ subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC
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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) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: Ex
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double precision,intent(in) :: Ec
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double precision,intent(in) :: EqsGF2
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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
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double precision :: Gap
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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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EqsGF2 = ET + EV + EJ + Ex
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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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write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' 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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write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' 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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@ -69,9 +69,9 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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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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write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' 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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write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation'
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endif
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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@ -52,6 +52,10 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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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 :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: Ex
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double precision :: Ec
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double precision :: EcBSE(nspin)
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@ -175,11 +179,41 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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! Print results
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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! Kinetic energy
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ET = trace_matrix(nBas,matmul(P,T))
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! Potential energy
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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! Exchange energy
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Ex = -0.25d0*trace_matrix(nBas,matmul(P,K))
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! Total energy
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EqsGF2 = ET + EV + EJ + Ex
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! Correlation energy
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call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec)
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!------------------------------------------------------------------------
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! Print results
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!------------------------------------------------------------------------
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call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,eGF2,Ec)
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigCp,Z,EqsGF2,Ec,dipole)
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call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigCp,Z, &
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ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
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enddo
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!------------------------------------------------------------------------
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@ -268,14 +268,14 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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Ex(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
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end do
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! Correlation energy
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,eGF2,Ec)
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! Total energy
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EqsGF2 = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
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! Correlation energy
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EqsGF2,eGF2,Ec)
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!------------------------------------------------------------------------
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! Print results
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!------------------------------------------------------------------------
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@ -848,8 +848,18 @@ program QuAcK
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call cpu_time(start_GF2)
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call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,nNuc,ZNuc,rNuc,ENuc, &
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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)
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if(unrestricted) then
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call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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else
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call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,nNuc,ZNuc,rNuc,ENuc, &
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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)
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end if
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call cpu_time(end_GF2)
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