mirror of https://github.com/pfloos/quack
qsUGT
This commit is contained in:
parent
cb0054c441
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@ -1,5 +1,5 @@
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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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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -13,9 +13,9 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F T F
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F F F F F
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# G0T0 evGT qsGT
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F F F
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F F T
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# MCMP2
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F
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# * unrestricted version available
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@ -1,15 +1,15 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 F 0.0 F
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256 0.00001 T 5 2 1 T 0.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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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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T 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 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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256 0.00001 T 5 T 0.0 F F F F F F
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256 0.00001 T 5 T 0.0 F F T F 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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# ACFDT: AC Kx XBS
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 0.30
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H 0. 0. 1.0
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@ -0,0 +1,82 @@
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subroutine print_qsUGT(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigT,Z,eGT,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT)
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! Print one-electron energies and other stuff for UG0T0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nSCF
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double precision,intent(in) :: Conv
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EJ(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: EcGM(nspin)
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double precision,intent(in) :: EcRPA(nspin)
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double precision,intent(in) :: EqsGT
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigT(nBas,nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGT(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGT(nO(ispin),ispin)
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LUMO(ispin) = eGT(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGT(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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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,'T',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'T',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)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigT(p,p,1)*HaToeV,SigT(p,p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*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,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'qsUGT HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'qsUGT LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'qsUGT HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') ' qsGT total energy:',ENuc + EqsGT,' au'
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write(*,'(2X,A50,F15.6,A3)') ' qsGT exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@qsGT correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') 'ppRPA@qsGT correlation energy:',sum(EcRPA(:)),' au'
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write(*,*)'-------------------------------------------'
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write(*,*)
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end subroutine print_qsUGT
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@ -0,0 +1,443 @@
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subroutine qsUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
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eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,&
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ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GT 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) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA_T
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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) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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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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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: cHF(nBas,nBas,nspin)
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double precision,intent(in) :: PHF(nBas,nBas,nspin)
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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(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(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_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(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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double precision :: dipole(ncart)
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integer :: n_diis
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double precision :: rcond(nspin)
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double precision,external :: trace_matrix
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double precision :: Conv
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double precision :: ET(nspin)
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double precision :: EV(nspin)
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: EqsGT
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integer :: ispin,is
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integer :: iblock
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integer :: nH_sc,nH_sf,nHaa,nHab,nHbb
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integer :: nP_sc,nP_sf,nPaa,nPab,nPbb
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double precision :: EcRPA(nspin),Ecaa,Ecbb
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM(nspin)
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double precision,allocatable :: Omega1ab(:),Omega1aa(:),Omega1bb(:)
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double precision,allocatable :: X1ab(:,:),X1aa(:,:),X1bb(:,:)
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double precision,allocatable :: Y1ab(:,:),Y1aa(:,:),Y1bb(:,:)
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double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:),rho1bb(:,:,:)
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double precision,allocatable :: Omega2ab(:),Omega2aa(:),Omega2bb(:)
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double precision,allocatable :: X2ab(:,:),X2aa(:,:),X2bb(:,:)
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double precision,allocatable :: Y2ab(:,:),Y2aa(:,:),Y2bb(:,:)
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double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:),rho2bb(:,:,:)
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double precision,allocatable :: c(:,:,:)
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double precision,allocatable :: cp(:,:,:)
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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 :: SigT(:,:,:)
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double precision,allocatable :: SigTp(:,:,:)
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double precision,allocatable :: SigTm(:,:,:)
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double precision,allocatable :: Z(:,:)
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double precision,allocatable :: eGT(:,:)
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double precision,allocatable :: eOld(:,:)
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double precision,allocatable :: error_diis(:,:,:)
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double precision,allocatable :: e_diis(:,:,:)
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double precision,allocatable :: F_diis(:,:,:)
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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 qsUGT calculation |'
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write(*,*)'************************************************'
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write(*,*)
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! Dimensions of the pp-URPA linear reponse matrices
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nPaa = nV(1)*(nV(1)-1)/2
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nPbb = nV(2)*(nV(2)-1)/2
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nHaa = nO(1)*(nO(1)-1)/2;
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nHbb = nO(2)*(nO(2)-1)/2;
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nPab = nV(1)*nV(2)
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nHab = nO(1)*nO(2)
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nP_sc = nPab
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nH_sc = nHab
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nP_sf = nPaa + nPbb
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nH_sf = nHaa + nHbb
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nBasSq = nBas*nBas
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! Memory allocation
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allocate(SigT(nBas,nbas,nspin),SigTp(nBas,nbas,nspin),SigTm(nBas,nbas,nspin), &
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Z(nBas,nspin),eGT(nBas,nspin),eOld(nBas,nspin), &
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error_diis(nBas,max_diis,nspin),e_diis(nBasSq,max_diis,nspin), &
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F_diis(nBasSq,max_diis,nspin),error(nBas,nBas,nspin),&
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c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
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Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin))
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allocate(Omega1ab(nPab),X1ab(nPab,nPab),Y1ab(nHab,nPab), &
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Omega2ab(nHab),X2ab(nPab,nHab),Y2ab(nHab,nHab), &
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rho1ab(nBas,nBas,nPab),rho2ab(nBas,nBas,nHab), &
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Omega1aa(nPaa),X1aa(nPaa,nPaa),Y1aa(nHaa,nPaa), &
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Omega2aa(nHaa),X2aa(nPaa,nHaa),Y2aa(nHaa,nHaa), &
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rho1aa(nBas,nBas,nPaa),rho2aa(nBas,nBas,nHaa), &
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Omega1bb(nPbb),X1bb(nPbb,nPbb),Y1bb(nHbb,nPbb), &
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Omega2bb(nPbb),X2bb(nPbb,nPbb),Y2bb(nHbb,nPbb), &
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rho1bb(nBas,nBas,nPbb),rho2bb(nBas,nBas,nHbb))
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!Initialization
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nSCF = -1
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n_diis = 0
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Conv = 1d0
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P(:,:,:) = PHF(:,:,:)
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e_diis(:,:,:) = 0d0
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error_diis(:,:,:) = 0d0
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eGT(:,:) = eHF(:,:)
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eOld(:,:) = eHF(:,:)
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c(:,:,:) = cHF(:,:,:)
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Z(:,:) = 1d0
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rcond(:) = 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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do ispin=1,nspin
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call Coulomb_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
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J(:,:,ispin))
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end do
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! Compute exchange part of the self-energy
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do ispin=1,nspin
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call exchange_matrix_AO_basis(nBas,P(:,:,ispin),ERI_AO(:,:,:,:), &
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K(:,:,ispin))
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end do
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! AO to MO transformation of two-electron integrals
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! 4-index transform for (aa|aa) block
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call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_aaaa)
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! 4-index transform for (aa|bb) block
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call AOtoMO_integral_transform(1,1,2,2,nBas,c,ERI_AO,ERI_aabb)
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! 4-index transform for (bb|bb) block
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call AOtoMO_integral_transform(2,2,2,2,nBas,c,ERI_AO,ERI_bbbb)
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!----------------------------------------------
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! alpha-beta block
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!----------------------------------------------
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ispin = 1
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iblock = 3
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! iblock = 1
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! Compute linear response
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
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Omega2ab,X2ab,Y2ab,EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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!----------------------------------------------
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! alpha-alpha block
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!----------------------------------------------
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ispin = 2
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iblock = 4
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! Compute linear response
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
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Omega2aa,X2aa,Y2aa,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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Ecaa = EcRPA(2)
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!----------------------------------------------
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! beta-beta block
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!----------------------------------------------
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ispin = 2
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iblock = 7
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! Compute linear response
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
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Omega2bb,X2bb,Y2bb,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
|
||||
! EcRPA(ispin) = 3d0*EcRPA(ispin)
|
||||
Ecbb = EcRPA(2)
|
||||
EcRPA(2) = Ecaa + Ecbb
|
||||
EcRPA(1) = EcRPA(1) - EcRPA(2)
|
||||
EcRPA(2) = 3d0*EcRPA(2)
|
||||
|
||||
!----------------------------------------------
|
||||
! Compute T-matrix version of the self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
EcGM = 0d0
|
||||
SigT(:,:,:) = 0d0
|
||||
Z(:,:) = 0d0
|
||||
|
||||
!alpha-beta block
|
||||
|
||||
iblock = 3
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHab,nPab, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1ab,Y1ab, &
|
||||
rho1ab,X2ab,Y2ab,rho2ab)
|
||||
!alpha-alpha block
|
||||
|
||||
iblock = 4
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHaa,nPaa, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1aa,Y1aa, &
|
||||
rho1aa,X2aa,Y2aa,rho2aa)
|
||||
|
||||
!beta-beta block
|
||||
|
||||
iblock = 7
|
||||
|
||||
call unrestricted_excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nHbb,nPbb, &
|
||||
ERI_aaaa,ERI_aabb,ERI_bbbb,X1bb,Y1bb, &
|
||||
rho1bb,X2bb,Y2bb,rho2bb)
|
||||
|
||||
call unrestricted_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
|
||||
nPab,nPbb,eGT,Omega1aa,Omega1ab,Omega1bb,&
|
||||
rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
|
||||
Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
|
||||
|
||||
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,&
|
||||
nPaa,nPab,nPbb,eGT,Omega1aa,Omega1ab,&
|
||||
Omega1bb,rho1aa,rho1ab,rho1bb, &
|
||||
Omega2aa,Omega2ab,Omega2bb,rho2aa, &
|
||||
rho2ab,rho2bb,Z)
|
||||
|
||||
|
||||
Z(:,:) = 1d0/(1d0 - Z(:,:))
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
do ispin=1,nspin
|
||||
SigTp(:,:,ispin) = 0.5d0*(SigT(:,:,ispin) + transpose(SigT(:,:,ispin)))
|
||||
SigTm(:,:,ispin) = 0.5d0*(SigT(:,:,ispin) - transpose(SigT(:,:,ispin)))
|
||||
end do
|
||||
|
||||
do ispin=1,nspin
|
||||
call MOtoAO_transform(nBas,S,c(:,:,ispin),SigTp(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Solve the quasi-particle equation
|
||||
|
||||
do ispin=1,nspin
|
||||
F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + K(:,:,ispin) &
|
||||
+ SigT(:,:,ispin)
|
||||
end do
|
||||
|
||||
! Compute commutator and convergence criteria
|
||||
|
||||
do ispin=1,nspin
|
||||
error_diis(:,:,ispin) = matmul(F(:,:,ispin),matmul(P(:,:,ispin),S(:,:))) &
|
||||
- matmul(matmul(S(:,:),P(:,:,ispin)),F(:,:,ispin))
|
||||
end do
|
||||
|
||||
! DIIS extrapolation
|
||||
|
||||
n_diis = min(n_diis+1,max_diis)
|
||||
if(minval(rcond(:)) > 1d-7) then
|
||||
do ispin=1,nspin
|
||||
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
|
||||
error_diis(:,1:n_diis,ispin), &
|
||||
F_diis(:,1:n_diis,ispin),&
|
||||
error_diis(:,:,ispin),F(:,:,ispin))
|
||||
end do
|
||||
else
|
||||
n_diis = 0
|
||||
end if
|
||||
|
||||
! Transform Fock matrix in orthogonal basis
|
||||
|
||||
do ispin=1,nspin
|
||||
Fp(:,:,ispin) = matmul(transpose(X(:,:)),matmul(F(:,:,ispin),X(:,:)))
|
||||
end do
|
||||
|
||||
! Diagonalize Fock matrix to get eigenvectors and eigenvalues
|
||||
|
||||
cp(:,:,:) = Fp(:,:,:)
|
||||
do ispin=1,nspin
|
||||
call diagonalize_matrix(nBas,cp(:,:,ispin),eGT(:,ispin))
|
||||
end do
|
||||
|
||||
! Back-transform eigenvectors in non-orthogonal basis
|
||||
|
||||
do ispin=1,nspin
|
||||
c(:,:,ispin) = matmul(X(:,:),cp(:,:,ispin))
|
||||
end do
|
||||
|
||||
! Back-transform self-energy
|
||||
|
||||
do ispin=1,nspin
|
||||
SigTp(:,:,ispin) = matmul(transpose(c(:,:,ispin)),matmul(SigTp(:,:,ispin),c(:,:,ispin)))
|
||||
end do
|
||||
|
||||
! Compute density matrix
|
||||
|
||||
do ispin=1,nspin
|
||||
P(:,:,ispin) = matmul(c(:,1:nO(ispin),ispin),transpose(c(:,1:nO(ispin),ispin)))
|
||||
end do
|
||||
|
||||
! Save quasiparticles energy for next cycle
|
||||
|
||||
Conv = maxval(abs(eGT(:,:) - eOld(:,:)))
|
||||
eOld(:,:) = eGT(:,:)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Kinetic energy
|
||||
|
||||
do ispin=1,nspin
|
||||
ET(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),T(:,:)))
|
||||
end do
|
||||
|
||||
! Potential energy
|
||||
|
||||
do ispin=1,nspin
|
||||
EV(ispin) = trace_matrix(nBas,matmul(P(:,:,ispin),V(:,:)))
|
||||
end do
|
||||
|
||||
! Coulomb energy
|
||||
|
||||
EJ(1) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,1)))
|
||||
EJ(2) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1),J(:,:,2))) &
|
||||
+ 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
|
||||
EJ(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
|
||||
|
||||
! Exchange energy
|
||||
|
||||
do ispin=1,nspin
|
||||
Ex(ispin) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin),K(:,:,ispin)))
|
||||
end do
|
||||
|
||||
! Total energy
|
||||
|
||||
EqsGT = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
|
||||
|
||||
! Print results
|
||||
|
||||
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||||
call print_qsUGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigTp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
|
||||
|
||||
enddo
|
||||
!------------------------------------------------------------------------
|
||||
! End main loop
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
! Did it actually converge?
|
||||
|
||||
if(nSCF == maxSCF+1) then
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)' Convergence failed '
|
||||
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||||
write(*,*)
|
||||
|
||||
stop
|
||||
|
||||
endif
|
||||
|
||||
! Free memory
|
||||
|
||||
deallocate(Omega1ab,X1ab,Y1ab,Omega2ab,X2ab,Y2ab,rho1ab,rho2ab, &
|
||||
Omega1aa,X1aa,Y1aa,Omega2aa,X2aa,Y2aa,rho1aa,rho2aa, &
|
||||
Omega1bb,X1bb,Y1bb,Omega2bb,X2bb,Y2bb,rho1bb,rho2bb)
|
||||
|
||||
deallocate(c,cp,P,F,Fp,J,K,SigT,SigTp,SigTm,Z,error,error_diis,F_diis)
|
||||
|
||||
end subroutine qsUGT
|
||||
|
|
@ -0,0 +1,207 @@
|
|||
subroutine unrestricted_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
|
||||
nPab,nPbb,e,Omega1aa,Omega1ab,Omega1bb,&
|
||||
rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
|
||||
Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
|
||||
|
||||
! Compute the correlation part of the T-matrix self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nHaa,nHab,nHbb
|
||||
integer,intent(in) :: nPaa,nPab,nPbb
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega1aa(nPaa),Omega1ab(nPab),Omega1bb(nPbb)
|
||||
double precision,intent(in) :: rho1aa(nBas,nBas,nPaa),rho1ab(nBas,nBas,nPab)
|
||||
double precision,intent(in) :: rho1bb(nBas,nBas,nPbb)
|
||||
double precision,intent(in) :: Omega2aa(nHaa),Omega2ab(nHab),Omega2bb(nHbb)
|
||||
double precision,intent(in) :: rho2aa(nBas,nBas,nHaa),rho2ab(nBas,nBas,nHab)
|
||||
double precision,intent(in) :: rho2bb(nBas,nBas,nHbb)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,q,cd,kl
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(inout) :: EcGM(nspin)
|
||||
double precision,intent(inout) :: SigT(nBas,nBas,nspin)
|
||||
|
||||
!----------------------------------------------
|
||||
! Occupied part of the T-matrix self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
!spin up part
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do q=nC(1)+1,nBas-nR(1)
|
||||
do i=nC(1)+1,nO(1)
|
||||
do cd=1,nPaa
|
||||
eps = e(p,1) + e(i,1) - Omega1aa(cd)
|
||||
SigT(p,q,1) = SigT(p,q,1) + rho1aa(p,i,cd)*rho1aa(q,i,cd)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=nC(2)+1,nO(2)
|
||||
do cd=1,nPab
|
||||
eps = e(p,1) + e(i,1) - Omega1ab(cd)
|
||||
SigT(p,q,1) = SigT(p,q,1) + rho1ab(p,i,cd)*rho1ab(q,i,cd)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!spin down part
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do q=nC(2)+1,nBas-nR(2)
|
||||
do i=nC(2)+1,nO(2)
|
||||
do cd=1,nPbb
|
||||
eps = e(p,2) + e(i,2) - Omega1bb(cd)
|
||||
SigT(p,q,2) = SigT(p,q,2) + rho1bb(p,i,cd)*rho1bb(q,i,cd)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=nC(2)+1,nO(2)
|
||||
do cd=1,nPab
|
||||
eps = e(p,2) + e(i,2) - Omega1ab(cd)
|
||||
SigT(p,q,2) = SigT(p,q,2) + rho1ab(p,i,cd)*rho1ab(q,i,cd)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!----------------------------------------------
|
||||
! Virtual part of the T-matrix self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
! spin up part
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do q=nC(1)+1,nBas-nR(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nHaa
|
||||
eps = e(p,1) + e(a,1) - Omega2aa(kl)
|
||||
SigT(p,q,1) = SigT(p,q,1) + rho2aa(p,a,kl)*rho2aa(q,a,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
end do
|
||||
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nHab
|
||||
eps = e(p,1) + e(a,1) - Omega2ab(kl)
|
||||
SigT(p,q,1) = SigT(p,q,1) + rho2ab(p,a,kl)*rho2ab(q,a,kl)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!spin down part
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do q=nC(2)+1,nBas-nR(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nHbb
|
||||
eps = e(p,2) + e(a,2) - Omega2bb(kl)
|
||||
SigT(p,q,2) = SigT(p,q,2) + rho2bb(p,a,kl)*rho2bb(q,a,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nHab
|
||||
eps = e(p,2) + e(a,2) - Omega2ab(kl)
|
||||
SigT(p,q,2) = SigT(p,q,2) + rho2ab(p,a,kl)*rho2ab(q,a,kl)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!----------------------------------------------
|
||||
! Galitskii-Migdal correlation energy
|
||||
!----------------------------------------------
|
||||
|
||||
!spin up part
|
||||
|
||||
do i=nC(1)+1,nO(1)
|
||||
do j=nC(1)+1,nO(1)
|
||||
do cd=1,nPaa
|
||||
eps = e(i,1) + e(j,1) - Omega1aa(cd)
|
||||
EcGM(1) = EcGM(1) + rho1aa(i,j,cd)*rho1aa(i,j,cd)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=nC(1)+1,nO(1)
|
||||
do j=nC(2)+1,nO(2)
|
||||
do cd=1,nPab
|
||||
eps = e(i,1) + e(j,1) - Omega1ab(cd)
|
||||
EcGM(1) = EcGM(1) + rho1ab(i,j,cd)*rho1ab(i,j,cd)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nHaa
|
||||
eps = e(a,1) + e(b,1) - Omega2aa(kl)
|
||||
EcGM(1) = EcGM(1) - rho2aa(a,b,kl)*rho2aa(a,b,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do b=nO(1)+1,nBas-nR(1)
|
||||
do kl=1,nHab
|
||||
eps = e(a,1) + e(b,1) - Omega2ab(kl)
|
||||
EcGM(1) = EcGM(1) - rho2ab(a,b,kl)*rho2ab(a,b,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! spin down part
|
||||
|
||||
do i=nC(2)+1,nO(2)
|
||||
do j=nC(2)+1,nO(2)
|
||||
do cd=1,nPbb
|
||||
eps = e(i,2) + e(j,2) - Omega1bb(cd)
|
||||
EcGM(2) = EcGM(2) + rho1bb(i,j,cd)*rho1bb(i,j,cd)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i=nC(1)+1,nO(1)
|
||||
do j=nC(2)+1,nO(2)
|
||||
do cd=1,nPab
|
||||
eps = e(i,2) + e(j,2) - Omega1ab(cd)
|
||||
EcGM(2) = EcGM(2) + rho1ab(i,j,cd)*rho1ab(i,j,cd)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nHab
|
||||
eps = e(a,2) + e(b,2) - Omega2ab(kl)
|
||||
EcGM(2) = EcGM(2) - rho2ab(a,b,kl)*rho2ab(a,b,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do b=nO(2)+1,nBas-nR(2)
|
||||
do kl=1,nHbb
|
||||
eps = e(a,2) + e(b,2) - Omega2bb(kl)
|
||||
EcGM(2) = EcGM(2) - rho2bb(a,b,kl)*rho2bb(a,b,kl)*eps/(eps**2 + eta**2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine unrestricted_self_energy_Tmatrix
|
||||
|
|
@ -1222,8 +1222,11 @@ program QuAcK
|
|||
|
||||
if(unrestricted) then
|
||||
|
||||
print*,'!!! qsGT NYI at the unrestricted level !!!'
|
||||
|
||||
!print*,'!!! qsGT NYI at the unrestricted level !!!'
|
||||
call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,BSE,TDA_T, &
|
||||
TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
|
||||
nR,nS,nNuc,ZNuc,rNuc,ENuc,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
|
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ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
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else
|
||||
|
||||
call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
|
|
|
|||
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Reference in New Issue