mirror of
https://github.com/pfloos/quack
synced 2025-05-06 07:05:33 +02:00
rm cG0W0 and cG0F2 method flags
This commit is contained in:
Loris Burth
parent
c15d037fae
commit
f6089556fe
@ -18,8 +18,6 @@
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F F F F
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# G0T0eh evGTeh qsGTeh
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F F F
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# cG0W0 cG0F2
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F F
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# Parquet
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F
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# Rtest Utest Gtest
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@ -1,4 +1,4 @@
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subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2, &
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subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3, &
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renorm,maxSCF, &
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thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, &
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eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
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@ -14,7 +14,6 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
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logical,intent(in) :: dotest
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logical,intent(in) :: doG0F2
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logical,intent(in) :: docG0F2
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logical,intent(in) :: doevGF2
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logical,intent(in) :: doqsGF2
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logical,intent(in) :: doufG0F02
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@ -171,21 +170,4 @@ subroutine RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,
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end if
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!------------------------------------------------------------------------
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! Compute complex G0F2 electronic binding energies
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!------------------------------------------------------------------------
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if(docG0F2) then
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call wall_time(start_GF)
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call cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
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linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS, &
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ENuc,ERHF,ERI_MO,CAP,dipole_int_MO,eHF)
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call wall_time(end_GF)
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t_GF = end_GF - start_GF
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
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write(*,*)
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end if
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end subroutine
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@ -1,152 +0,0 @@
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subroutine cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
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nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,CAP,dipole_int,eHF)
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! Perform a one-shot second-order Green function calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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logical,intent(in) :: dophBSE
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logical,intent(in) :: doppBSE
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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) :: 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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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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integer,intent(in) :: nO
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integer,intent(in) :: nC
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: eHF(nOrb)
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double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
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double precision,intent(in) :: CAP(nOrb,nOrb)
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! Local variables
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integer :: p
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double precision :: Ec
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double precision :: EcBSE(nspin)
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double precision,allocatable :: Re_SigC(:)
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double precision,allocatable :: Im_SigC(:)
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double precision,allocatable :: Re_Z(:)
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double precision,allocatable :: Im_Z(:)
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double precision,allocatable :: Re_eGFlin(:)
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double precision, allocatable :: Im_eGFlin(:)
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double precision,allocatable :: Re_eGF(:)
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double precision,allocatable :: Im_eGF(:)
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double precision, allocatable :: e_CAP(:)
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! Hello world
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write(*,*)
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write(*,*)'*******************************'
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write(*,*)'* Restricted G0F2 Calculation *'
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write(*,*)'*******************************'
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write(*,*)
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! Memory allocation
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allocate(Re_SigC(nOrb),Im_SigC(nOrb), Re_Z(nOrb),Im_Z(nOrb),&
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Re_eGFlin(nOrb),Im_eGFlin(nOrb), Re_eGF(nOrb),Im_eGF(nOrb),e_CAP(nOrb))
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do p = 1, nOrb
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e_CAP(p) = CAP(p,p)
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end do
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! Frequency-dependent second-order contribution
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if(regularize) then
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write(*,*) "Regularisation not implemented (yet)"
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!call RGF2_reg_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eHF,ERI,SigC,Z)
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else
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call cRGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,eHF,ERI,Re_SigC,Im_SigC,Re_Z,Im_Z,e_CAP)
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end if
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Re_eGFlin(:) = eHF(:) + Re_Z(:)*Re_SigC(:) - Im_Z(:)*Im_SigC(:)
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Im_eGFlin(:) = e_CAP(:) + Re_Z(:)*Im_SigC(:) + Im_Z(:)*Re_SigC(:)
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if(linearize) then
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write(*,*) '*** Quasiparticle energies obtained by linearization ***'
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Re_eGF(:) = Re_eGFlin(:)
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Im_eGF(:) = Im_eGFlin(:)
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search *** '
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write(*,*)
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call cRGF2_QP_graph(eta,nOrb,nC,nO,nV,nR,eHF,e_cap,ERI,Re_eGFlin,Im_eGFlin,eHF,e_cap,Re_eGF,Im_eGF,Re_Z,Im_Z)
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end if
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! Print results
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! call RMP2(.false.,regularize,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
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call print_cRG0F2(nOrb,nO,eHF,e_CAP,Re_SigC,Im_SigC,Re_eGF,Im_eGF,Re_Z,Im_Z,ENuc,ERHF,Ec)
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! Perform BSE@GF2 calculation
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!
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! if(dophBSE) then
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!
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! call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
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!
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 correlation energy =',sum(EcBSE)
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! write(*,'(2X,A50,F20.10)') 'Tr@phBSE@G0F2 total energy =',ENuc + ERHF + sum(EcBSE)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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!
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! end if
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!
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!! Perform ppBSE@GF2 calculation
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!
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! if(doppBSE) then
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!
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! call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
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!
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! EcBSE(2) = 3d0*EcBSE(2)
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!
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 correlation energy (singlet) =',EcBSE(1),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 correlation energy (triplet) =',EcBSE(2),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 correlation energy =',sum(EcBSE),' au'
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! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0F2 total energy =',ENuc + ERHF + sum(EcBSE),' au'
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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!
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! end if
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!
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!! Testing zone
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!
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! if(dotest) then
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!
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! call dump_test_value('R','G0F2 correlation energy',Ec)
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! call dump_test_value('R','G0F2 HOMO energy',eGF(nO))
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! call dump_test_value('R','G0F2 LUMO energy',eGF(nO+1))
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!
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! end if
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!
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! deallocate(SigC, Z, eGFlin, eGF)
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!
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end subroutine
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@ -1,59 +0,0 @@
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double precision function cRGF2_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_cap,ERI)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: Re_w
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double precision,intent(in) :: Im_w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: e_cap(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps
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double precision :: eta_tilde
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double precision :: num
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! Initialize
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cRGF2_Im_SigC = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = Re_w + eHF(a) - eHF(i) - eHF(j)
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eta_tilde = eta - Im_w + e_cap(i) -( e_cap(a) - e_cap(j))
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num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
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cRGF2_Im_SigC = cRGF2_Im_SigC + num*eta_tilde/(eps**2 + eta_tilde**2)
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = Re_w + eHF(i) - eHF(a) - eHF(b)
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num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
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eta_tilde = eta + Im_w - e_cap(a) - e_cap(b) + e_cap(i)
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cRGF2_Im_SigC = cRGF2_Im_SigC - num*eta_tilde/(eps**2 + eta_tilde**2)
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end do
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end do
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end do
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end function
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@ -1,56 +0,0 @@
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double precision function cRGF2_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_cap,ERI)
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! Compute diagonal of the correlation part of the self-energy
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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) :: p
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double precision,intent(in) :: Re_w
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double precision,intent(in) :: Im_w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: e_cap(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: i,j,a,b
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double precision :: eps
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double precision :: eta_tilde
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double precision :: num
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! Initialize
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cRGF2_Im_dSigC = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do j=nC+1,nO
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do a=nO+1,nBas-nR
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eps = Re_w + eHF(a) - eHF(i) - eHF(j)
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eta_tilde = eta - Im_w + e_cap(i) -( e_cap(a) - e_cap(j))
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num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
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cRGF2_Im_dSigC = cRGF2_Im_dSigC - 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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eps = Re_w + eHF(i) - eHF(a) - eHF(b)
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num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
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eta_tilde = eta + Im_w - e_cap(a) - e_cap(b) + e_cap(i)
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cRGF2_Im_dSigC = cRGF2_Im_dSigC + 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
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end do
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end do
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end do
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end function
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@ -1,97 +0,0 @@
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subroutine cRGF2_QP_graph(eta,nBas,nC,nO,nV,nR,eHF,e_cap,ERI,Re_eGFlin,Im_eGFlin,Re_eOld,Im_eold,Re_eGF,Im_eGF,Re_Z,Im_Z)
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! Compute the graphical solution of the GF2 QP equation
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: e_cap(nBas)
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double precision,intent(in) :: Re_eGFlin(nBas)
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double precision,intent(in) :: Im_eGFlin(nBas)
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double precision,intent(in) :: Re_eOld(nBas)
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double precision,intent(in) :: Im_eOld(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: p
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integer :: nIt
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integer,parameter :: maxIt = 64
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double precision,parameter :: thresh = 1d-6
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double precision,external :: cRGF2_Re_SigC,cRGF2_Im_SigC,cRGF2_Re_dSigC,cRGF2_Im_dSigC
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double precision :: Re_SigC,Im_SigC,Re_dSigC,Im_dSigC
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double precision :: Re_f,Im_f,Re_df,Im_df
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double precision :: Re_w,Im_w
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! Output variables
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double precision,intent(out) :: Re_eGF(nBas),Im_eGF(nBas)
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double precision,intent(out) :: Re_Z(nBas),Im_Z(nBas)
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! Run Newton's algorithm to find the root
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write(*,*)'-----------------------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','Re(e_GFlin) (eV)','Re(e_GF) (eV)','Re(Z)'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','Im(e_GFlin) (eV)','Im(e_GF) (eV)','Im(Z)'
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write(*,*)'-----------------------------------------------------'
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do p=nC+1,nBas-nR
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Re_w = Re_eGFlin(p)
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Im_w = Im_eGFlin(p)
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nIt = 0
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Re_f = 1d0
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Im_f = 0d0
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do while (abs(cmplx(Re_f,Im_f,kind=8)) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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Re_SigC = cRGF2_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,Re_eOld,Im_eOld,ERI)
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Im_SigC = cRGF2_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,Re_eOld,Im_eOld,ERI)
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Re_dSigC = cRGF2_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,Re_eOld,Im_eOld,ERI)
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Im_dSigC = cRGF2_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,Re_eOld,Im_eOld,ERI)
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Re_f = Re_w - eHF(p) - Re_SigC
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Im_f = Im_w - e_cap(p) - Im_SigC
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Re_df = (1d0 - Re_dSigC)/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
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Im_df = Im_dSigC/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
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|
||||
Re_w = Re_w - Re_df*Re_f + Im_df*Im_f
|
||||
Im_w = Im_w - Re_f*Im_df - Re_df*Im_f
|
||||
|
||||
end do
|
||||
|
||||
if(nIt == maxIt) then
|
||||
|
||||
Re_eGF(p) = Re_eGFlin(p)
|
||||
Im_eGF(p) = Im_eGFlin(p)
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,Re_eGFlin(p)*HaToeV,Re_eGF(p)*HaToeV,Re_Z(p),'Cvg Failed!'
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,Im_eGFlin(p)*HaToeV,Im_eGF(p)*HaToeV,Im_Z(p),'Cvg Failed!'
|
||||
|
||||
else
|
||||
|
||||
Re_eGF(p) = Re_w
|
||||
Im_eGF(p) = Im_w
|
||||
Re_Z(p) = Re_df
|
||||
Im_Z(p) = Im_df
|
||||
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Re_eGFlin(p)*HaToeV,Re_eGF(p)*HaToeV,Re_Z(p)
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Im_eGFlin(p)*HaToeV,Im_eGF(p)*HaToeV,Im_Z(p)
|
||||
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
end if
|
||||
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -1,58 +0,0 @@
|
||||
double precision function cRGF2_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_cap,ERI)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: Re_w
|
||||
double precision,intent(in) :: Im_w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: e_cap(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
double precision :: eps
|
||||
double precision :: eta_tilde
|
||||
double precision :: num
|
||||
|
||||
! Initialize
|
||||
|
||||
cRGF2_Re_SigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do j=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
|
||||
eps = Re_w + eHF(a) - eHF(i) - eHF(j)
|
||||
eta_tilde = eta - Im_w + e_cap(i) -(e_cap(a) - e_cap(j))
|
||||
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
|
||||
cRGF2_Re_SigC = cRGF2_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
|
||||
eps = Re_w + eHF(i) - eHF(a) - eHF(b)
|
||||
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
|
||||
eta_tilde = eta + Im_w - e_cap(a) - e_cap(b) + e_cap(i)
|
||||
cRGF2_Re_SigC = cRGF2_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function
|
||||
@ -1,59 +0,0 @@
|
||||
double precision function cRGF2_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,eHF,e_cap,ERI)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: Re_w
|
||||
double precision,intent(in) :: Im_w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: e_cap(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
double precision :: eps
|
||||
double precision :: eta_tilde
|
||||
double precision :: num
|
||||
! Initialize
|
||||
|
||||
cRGF2_Re_dSigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do j=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
|
||||
eps = Re_w + eHF(a) - eHF(i) - eHF(j)
|
||||
eta_tilde = eta - Im_w + e_cap(i) - (e_cap(a) - e_cap(j))
|
||||
cRGF2_Re_dSigC = cRGF2_Re_dSigC -&
|
||||
(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
|
||||
eps = Re_w + eHF(i) - eHF(a) - eHF(b)
|
||||
eta_tilde = eta + Im_w - e_cap(a) - e_cap(b) + e_cap(i)
|
||||
cRGF2_Re_dSigC = cRGF2_Re_dSigC -&
|
||||
(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function
|
||||
@ -1,87 +0,0 @@
|
||||
subroutine cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,Re_SigC,Im_SigC,Re_Z,Im_Z,e_cap)
|
||||
|
||||
! Compute diagonal part of the GF2 self-energy and its renormalization factor
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: e_cap(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b
|
||||
integer :: p
|
||||
double precision :: eps
|
||||
double precision :: eta_tilde
|
||||
double precision :: num
|
||||
double precision,allocatable :: Re_DS(:)
|
||||
double precision,allocatable :: Im_DS(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Re_SigC(nBas)
|
||||
double precision,intent(out) :: Im_SigC(nBas)
|
||||
double precision,intent(out) :: Re_Z(nBas)
|
||||
double precision,intent(out) :: Im_Z(nBas)
|
||||
|
||||
! Initialize
|
||||
allocate(Re_DS(nBas),Im_DS(nBas))
|
||||
Re_SigC(:) = 0d0
|
||||
Im_SigC(:) = 0d0
|
||||
Re_DS(:) = 0d0
|
||||
Im_DS(:) = 0d0
|
||||
|
||||
|
||||
! Compute GF2 self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do j=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
|
||||
eps = e(p) + e(a) - e(i) - e(j)
|
||||
eta_tilde = eta - e_cap(p) + e_cap(i) - (e_cap(a) - e_cap(j))
|
||||
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
|
||||
|
||||
Re_SigC(p) = Re_SigC(p) + num*eps/(eps**2 + eta_tilde**2)
|
||||
Im_SigC(p) = Im_SigC(p) + num*eta_tilde/(eps**2 + eta_tilde**2)
|
||||
Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
Im_DS(p) = Im_DS(p) - 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
|
||||
eps = e(p) + e(i) - e(a) - e(b)
|
||||
eta_tilde = eta + e_cap(p) - e_cap(a) - e_cap(b) + e_cap(i)
|
||||
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
|
||||
|
||||
Re_SigC(p) = Re_SigC(p) + num*eps/(eps**2 + eta_tilde**2)
|
||||
Im_SigC(p) = Im_SigC(p) - num*eta_tilde/(eps**2 + eta_tilde**2)
|
||||
Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
Im_DS(p) = Im_DS(p) + 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
Re_Z(:) = (1d0-Re_DS(:))/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
|
||||
Im_Z(:) = Im_DS(:)/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
|
||||
deallocate(Re_DS,Im_DS)
|
||||
end subroutine
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,docG0W0,maxSCF,thresh,max_diis,doACFDT, &
|
||||
subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_diis,doACFDT, &
|
||||
exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
linearize,eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,CAP_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF,eGW)
|
||||
@ -17,7 +17,6 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,docG0W0,maxSCF,thresh
|
||||
logical,intent(in) :: doqsGW
|
||||
logical,intent(in) :: doufG0W0
|
||||
logical,intent(in) :: doufGW
|
||||
logical,intent(in) :: docG0W0
|
||||
|
||||
integer,intent(in) :: maxSCF
|
||||
integer,intent(in) :: max_diis
|
||||
@ -93,22 +92,6 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,docG0W0,maxSCF,thresh
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform cG0W0 calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(docG0W0) then
|
||||
call wall_time(start_GW)
|
||||
call cRG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,CAP_MO,dipole_int_MO,eHF)
|
||||
call wall_time(end_GW)
|
||||
|
||||
t_GW = end_GW - start_GW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for G0W0 = ',t_GW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform evGW calculation
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
@ -1,242 +0,0 @@
|
||||
subroutine cRG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
|
||||
linearize,eta,doSRG,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,CAP,dipole_int,eHF)
|
||||
|
||||
! Perform G0W0 calculation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
include 'quadrature.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
logical,intent(in) :: doACFDT
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: dophBSE
|
||||
logical,intent(in) :: dophBSE2
|
||||
logical,intent(in) :: doppBSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
logical,intent(in) :: linearize
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: doSRG
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
double precision,intent(in) :: CAP(nOrb,nOrb)
|
||||
double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
|
||||
double precision,intent(in) :: eHF(nOrb)
|
||||
|
||||
! Local variables
|
||||
|
||||
logical :: print_W = .false.
|
||||
logical :: plot_self = .false.
|
||||
logical :: dRPA_W
|
||||
integer :: isp_W
|
||||
integer :: p
|
||||
double precision :: flow
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcGM
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
double precision,allocatable :: Re_SigC(:)
|
||||
double precision,allocatable :: Im_SigC(:)
|
||||
double precision,allocatable :: Re_Z(:)
|
||||
double precision,allocatable :: Im_Z(:)
|
||||
double precision,allocatable :: Om(:)
|
||||
double precision,allocatable :: XpY(:,:)
|
||||
double precision,allocatable :: XmY(:,:)
|
||||
double precision,allocatable :: rho(:,:,:)
|
||||
|
||||
|
||||
double precision,allocatable :: Re_eGWlin(:)
|
||||
double precision, allocatable :: Im_eGWlin(:)
|
||||
double precision,allocatable :: Re_eGW(:)
|
||||
double precision,allocatable :: Im_eGW(:)
|
||||
double precision, allocatable :: e_cap(:)
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'***************************************'
|
||||
write(*,*)'* Restricted complex G0W0 Calculation *'
|
||||
write(*,*)'***************************************'
|
||||
write(*,*)
|
||||
|
||||
! Spin manifold and TDA for dynamical screening
|
||||
|
||||
isp_W = 1
|
||||
dRPA_W = .true.
|
||||
|
||||
if(TDA_W) then
|
||||
write(*,*) 'Tamm-Dancoff approximation for dynamical screening!'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! SRG regularization
|
||||
|
||||
flow = 500d0
|
||||
|
||||
if(doSRG) then
|
||||
! Not implemented
|
||||
write(*,*) '*** SRG regularized G0W0 scheme ***'
|
||||
write(*,*) '!!! No SRG with cRG0W0 !!!'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Aph(nS,nS),Bph(nS,nS),Re_SigC(nOrb),Im_SigC(nOrb),Re_Z(nOrb),Im_Z(nOrb),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nOrb,nOrb,nS), &
|
||||
Re_eGW(nOrb),Im_eGW(nOrb),Re_eGWlin(nOrb),Im_eGWlin(nOrb),e_cap(nOrb))
|
||||
do p = 1, nOrb
|
||||
e_cap(p) = CAP(p,p)
|
||||
end do
|
||||
!-------------------!
|
||||
! Compute screening !
|
||||
!-------------------!
|
||||
|
||||
call phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
if(print_W) call print_excitation_energies('phRPA@RHF','singlet',nS,Om)
|
||||
|
||||
!--------------------------!
|
||||
! Compute spectral weights !
|
||||
!--------------------------!
|
||||
|
||||
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY,rho)
|
||||
|
||||
!------------------------!
|
||||
! Compute GW self-energy !
|
||||
!------------------------!
|
||||
call cRGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,Re_SigC,Im_SigC,Re_Z,Im_Z,e_cap)
|
||||
|
||||
!-----------------------------------!
|
||||
! Solve the quasi-particle equation !
|
||||
!-----------------------------------!
|
||||
|
||||
! Linearized or graphical solution?
|
||||
Re_eGWlin(:) = eHF(:) + Re_Z(:)*Re_SigC(:) - Im_Z(:)*Im_SigC(:)
|
||||
Im_eGWlin(:) = e_cap(:) + Re_Z(:)*Im_SigC(:) + Im_Z(:)*Re_SigC(:)
|
||||
|
||||
if(linearize) then
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
|
||||
write(*,*)
|
||||
|
||||
Re_eGW(:) = Re_eGWlin(:)
|
||||
Im_eGW(:) = Im_eGWlin(:)
|
||||
|
||||
else
|
||||
|
||||
write(*,*) ' *** Quasiparticle energies obtained by root search *** '
|
||||
write(*,*)
|
||||
|
||||
call cRGW_QP_graph(doSRG,eta,flow,nOrb,nC,nO,nV,nR,nS,eHF,e_cap,Om,rho,Re_eGWlin,Im_eGWlin,eHF,e_cap,Re_eGW,Im_eGW,Re_Z,Im_Z)
|
||||
end if
|
||||
|
||||
! Plot self-energy, renormalization factor, and spectral function
|
||||
|
||||
if(plot_self) call RGW_plot_self_energy(nOrb,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
|
||||
|
||||
! Cumulant expansion
|
||||
|
||||
! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call phRLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,Re_eGW,ERI,Aph)
|
||||
if(.not.TDA_W) call phRLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phRLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
!--------------!
|
||||
! Dump results !
|
||||
!--------------!
|
||||
|
||||
call print_cRG0W0(nOrb,nO,eHF,ENuc,ERHF,Re_SigC,Im_SigC,Re_Z,Im_Z,Re_eGW,Im_eGW,EcRPA,EcGM,CAP)
|
||||
!---------------------------!
|
||||
! Perform phBSE calculation !
|
||||
!---------------------------!
|
||||
!
|
||||
! if(dophBSE) then
|
||||
!
|
||||
! call RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta, &
|
||||
! nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,Re_eGW,EcBSE)
|
||||
!
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@RHF correlation energy (singlet) = ',EcBSE(1),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@RHF correlation energy (triplet) = ',EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@RHF correlation energy = ',sum(EcBSE),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
!
|
||||
! ! Compute the BSE correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||||
!
|
||||
! if(doACFDT) then
|
||||
!
|
||||
! call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,eHF,Re_eGW,EcBSE)
|
||||
!
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0@RHF correlation energy (singlet) = ',EcBSE(1),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0@RHF correlation energy (triplet) = ',EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0@RHF correlation energy = ',sum(EcBSE),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
!
|
||||
! end if
|
||||
!
|
||||
! end if
|
||||
!
|
||||
!!---------------------------!
|
||||
!! Perform ppBSE calculation !
|
||||
!!---------------------------!
|
||||
!
|
||||
! if(doppBSE) then
|
||||
!
|
||||
! call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,Re_eGW,EcBSE)
|
||||
!
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0@RHF correlation energy (singlet) = ',EcBSE(1),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0@RHF correlation energy (triplet) = ',EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0@RHF correlation energy = ',sum(EcBSE),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0@RHF total energy = ',ENuc + ERHF + sum(EcBSE),' au'
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
!
|
||||
! end if
|
||||
!
|
||||
!! Testing zone
|
||||
!
|
||||
! if(dotest) then
|
||||
!
|
||||
! call dump_test_value('R','G0W0 correlation energy',EcRPA)
|
||||
! call dump_test_value('R','G0W0 HOMO energy',Re_eGW(nO))
|
||||
! call dump_test_value('R','G0W0 LUMO energy',Re_eGW(nO+1))
|
||||
!
|
||||
! end if
|
||||
!
|
||||
end subroutine
|
||||
@ -1,56 +0,0 @@
|
||||
double precision function cRGW_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: Re_w
|
||||
double precision,intent(in) :: Im_w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: Re_e(nBas)
|
||||
double precision,intent(in) :: Im_e(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,m
|
||||
double precision :: num,eps,eta_tilde
|
||||
|
||||
! Initialize
|
||||
|
||||
cRGW_Im_SigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(i) + Om(m)
|
||||
eta_tilde = eta - Im_w + Im_e(i)
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
cRGW_Im_SigC = cRGW_Im_SigC + num*eta_tilde/(eps**2 + eta_tilde**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(a) - Om(m)
|
||||
eta_tilde = eta + Im_w - Im_e(a)
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
cRGW_Im_SigC =cRGW_Im_SigC - num*eta_tilde/(eps**2 + eta_tilde**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
end function
|
||||
@ -1,56 +0,0 @@
|
||||
double precision function cRGW_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
|
||||
|
||||
! Compute the derivative of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: Re_w
|
||||
double precision,intent(in) :: Im_w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: Re_e(nBas)
|
||||
double precision,intent(in) :: Im_e(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,m
|
||||
double precision :: num,eps,eta_tilde
|
||||
|
||||
! Initialize
|
||||
|
||||
cRGW_Im_dSigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(i) + Om(m)
|
||||
eta_tilde = eta - Im_w + Im_e(i)
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
cRGW_Im_dSigC = cRGW_Im_dSigC - 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(a) - Om(m)
|
||||
eta_tilde = eta + Im_w - Im_e(a)
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
cRGW_Im_dSigC = cRGW_Im_dSigC + 2d0*num*eps*eta_tilde/(eps**2 + eta_tilde**2)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
end function
|
||||
@ -1,106 +0,0 @@
|
||||
subroutine cRGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,eHF,e_cap,Om,rho,Re_eGWlin,Im_eGWlin, &
|
||||
Re_eOld,Im_eOld,Re_eGW,Im_eGW,Re_Z,Im_Z)
|
||||
|
||||
! Compute the graphical solution of the QP equation
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
|
||||
logical,intent(in) :: doSRG
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: flow
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: e_cap(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
double precision,intent(in) :: Re_eGWlin(nBas)
|
||||
double precision,intent(in) :: Im_eGWlin(nBas)
|
||||
double precision,external :: cRGW_Re_SigC,cRGW_Re_dSigC
|
||||
double precision,external :: cRGW_Im_SigC,cRGW_Im_dSigC
|
||||
double precision,intent(in) :: Re_eOld(nBas)
|
||||
double precision,intent(in) :: Im_eOld(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: p
|
||||
integer :: nIt
|
||||
integer,parameter :: maxIt = 64
|
||||
double precision,parameter :: thresh = 1d-6
|
||||
double precision :: Re_SigC,Re_dSigC
|
||||
double precision :: Im_SigC,Im_dSigC
|
||||
double precision :: Re_f,Im_f,Re_df,Im_df
|
||||
double precision :: Re_w
|
||||
double precision :: Im_w
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Re_eGW(nBas),Im_eGW(nBas)
|
||||
double precision,intent(out) :: Re_Z(nBas),Im_Z(nBas)
|
||||
|
||||
! Run Newton's algorithm to find the root
|
||||
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
write(*,'(A5,1X,A3,1X,A16,1X,A16,1X,A10)') 'Orb.','It.','Re(e_GWlin) (eV)','Re(e_GW (eV))','Re(Z)'
|
||||
write(*,'(A5,1X,A3,1X,A16,1X,A16,1X,A10)') 'Orb.','It.','Im(e_GWlin) (eV)','Im(e_GW (eV))','Im(Z)'
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
|
||||
Re_w = Re_eGWlin(p)
|
||||
Im_w = Im_eGWlin(p)
|
||||
nIt = 0
|
||||
Re_f = 1d0
|
||||
Im_f = 1d0
|
||||
|
||||
do while (sqrt(Re_f**2+Im_f**2) > thresh .and. nIt < maxIt)
|
||||
|
||||
nIt = nIt + 1
|
||||
|
||||
|
||||
Re_SigC = cRGW_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
|
||||
Im_SigC = cRGW_Im_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
|
||||
Re_dSigC = cRGW_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
|
||||
Im_dSigC = cRGW_Im_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_eOld,Im_eold,Om,rho)
|
||||
|
||||
|
||||
Re_f = Re_w - eHF(p) - Re_SigC
|
||||
Im_f = Im_w - e_cap(p) - Im_SigC
|
||||
Re_df = (1d0 - Re_dSigC)/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
|
||||
Im_df = Im_dSigC/((1d0 - Re_dSigC)**2 + Im_dSigC**2)
|
||||
Re_w = Re_w - Re_df*Re_f + Im_df*Im_f
|
||||
Im_w = Im_w - Re_f*Im_df - Re_df*Im_f
|
||||
|
||||
end do
|
||||
|
||||
if(nIt == maxIt) then
|
||||
|
||||
Re_eGW(p) = Re_eGWlin(p)
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,Re_eGWlin(p)*HaToeV,Re_eGW(p)*HaToeV,Re_Z(p),'Cvg Failed!'
|
||||
|
||||
else
|
||||
|
||||
Re_eGW(p) = Re_w
|
||||
Im_eGW(p) = Im_w
|
||||
Re_Z(p) = Re_df
|
||||
Im_Z(p) = Im_df
|
||||
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Re_eGWlin(p)*HaToeV,Re_eGW(p)*HaToeV,Re_Z(p)
|
||||
write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,Im_eGWlin(p)*HaToeV,Im_eGW(p)*HaToeV,Im_Z(p)
|
||||
|
||||
end if
|
||||
|
||||
write(*,*)'-----------------------------------------------------'
|
||||
end do
|
||||
write(*,*)
|
||||
|
||||
end subroutine
|
||||
@ -1,57 +0,0 @@
|
||||
double precision function cRGW_Re_SigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: Re_w
|
||||
double precision,intent(in) :: Im_w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: Re_e(nBas)
|
||||
double precision,intent(in) :: Im_e(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,m
|
||||
double precision :: num,eps
|
||||
double precision :: eta_tilde
|
||||
|
||||
! Initialize
|
||||
|
||||
cRGW_Re_SigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(i) + Om(m)
|
||||
eta_tilde = eta - Im_w + Im_e(i)
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
cRGW_Re_SigC = cRGW_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(a) - Om(m)
|
||||
eta_tilde = eta + Im_w - Im_e(a)
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
cRGW_Re_SigC = cRGW_Re_SigC + num*eps/(eps**2 + eta_tilde**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
end function
|
||||
@ -1,56 +0,0 @@
|
||||
double precision function cRGW_Re_dSigC(p,Re_w,Im_w,eta,nBas,nC,nO,nV,nR,nS,Re_e,Im_e,Om,rho)
|
||||
|
||||
! Compute the derivative of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: p
|
||||
double precision,intent(in) :: Re_w
|
||||
double precision,intent(in) :: Im_w
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: Re_e(nBas)
|
||||
double precision,intent(in) :: Im_e(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,m
|
||||
double precision :: num,eps,eta_tilde
|
||||
|
||||
! Initialize
|
||||
|
||||
cRGW_Re_dSigC = 0d0
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(i) + Om(m)
|
||||
eta_tilde = eta - Im_w + Im_e(i)
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
cRGW_Re_dSigC = cRGW_Re_dSigC - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
eps = Re_w - Re_e(a) - Om(m)
|
||||
eta_tilde = eta + Im_w - Im_e(a)
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
cRGW_Re_dSigC = cRGW_Re_dSigC - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
end do
|
||||
end do
|
||||
|
||||
end function
|
||||
@ -1,102 +0,0 @@
|
||||
subroutine cRGW_self_energy_diag(eta,nBas,nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,Re_Sig,Im_Sig,Re_Z,Im_Z,e_cap)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy and the renormalization factor
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
double precision,intent(in) :: e_cap(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,m
|
||||
double precision :: num,eps
|
||||
double precision :: eta_tilde
|
||||
double precision,allocatable :: Re_DS(:)
|
||||
double precision,allocatable :: Im_DS(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Re_Sig(nBas)
|
||||
double precision,intent(out) :: Im_Sig(nBas)
|
||||
double precision,intent(out) :: Re_Z(nBas)
|
||||
double precision,intent(out) :: Im_Z(nBas)
|
||||
double precision,intent(out) :: EcGM
|
||||
|
||||
! Initialize
|
||||
allocate(Re_DS(nBas),Im_DS(nBas))
|
||||
Re_Sig(:) = 0d0
|
||||
Im_Sig(:) = 0d0
|
||||
Re_DS(:) = 0d0
|
||||
Im_DS(:) = 0d0
|
||||
|
||||
!----------------!
|
||||
! GW self-energy !
|
||||
!----------------!
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do m=1,nS
|
||||
eps = e(p) - e(i) + Om(m)
|
||||
eta_tilde = eta - e_cap(p) + e_cap(i)
|
||||
num = 2d0*rho(p,i,m)**2
|
||||
Re_Sig(p) = Re_Sig(p) + num*eps/(eps**2 + eta_tilde**2)
|
||||
Im_Sig(p) = Im_Sig(p) + num*eta_tilde/(eps**2 + eta_tilde**2)
|
||||
Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
Im_DS(p) = Im_DS(p) - 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
|
||||
eps = e(p) - e(a) - Om(m)
|
||||
eta_tilde = eta + e_cap(p) - e_cap(a)
|
||||
num = 2d0*rho(p,a,m)**2
|
||||
Re_Sig(p) = Re_Sig(p) + num*eps/(eps**2 + eta_tilde**2)
|
||||
Im_Sig(p) = Im_Sig(p) - num*eta_tilde/(eps**2 + eta_tilde**2)
|
||||
Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
|
||||
Im_DS(p) = Im_DS(p) + 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Galitskii-Migdal correlation energy
|
||||
! MAYBE MODIFY THIS TERM
|
||||
EcGM = 0d0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
do m=1,nS
|
||||
|
||||
eps = e(a) - e(i) + Om(m)
|
||||
num = 4d0*rho(a,i,m)**2
|
||||
EcGM = EcGM - num*eps/(eps**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Compute renormalization factor from derivative
|
||||
Re_Z(:) = (1d0-Re_DS(:))/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
|
||||
Im_Z(:) = Im_DS(:)/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
|
||||
deallocate(Re_DS,Im_DS)
|
||||
end subroutine
|
||||
@ -137,12 +137,14 @@ program QuAcK
|
||||
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
|
||||
doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
docG0W0,docG0F2, &
|
||||
doParquet, &
|
||||
doRtest,doUtest,doGtest)
|
||||
doCAP = docG0W0 .or. docG0F2 .or. docRHF ! Add different cases if they need CAP
|
||||
docG0W0 = docG0W0 .or. (doG0W0 .and. docRHF)
|
||||
docG0F2 = docG0F2 .or. (doG0F2 .and. docRHF)
|
||||
! Determine complex function calls
|
||||
|
||||
doCAP = docRHF
|
||||
docG0W0 = doG0W0 .and. docRHF
|
||||
docG0F2 = doG0F2 .and. docRHF
|
||||
|
||||
!--------------------------!
|
||||
! Read options for methods !
|
||||
!--------------------------!
|
||||
|
||||
@ -386,7 +386,7 @@ doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
|
||||
|
||||
if(doGF .and. .not. docRHF) then
|
||||
call wall_time(start_GF)
|
||||
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,renorm_GF,maxSCF_GF, &
|
||||
call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,renorm_GF,maxSCF_GF, &
|
||||
thresh_GF,max_diis_GF,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,lin_GF, &
|
||||
eta_GF,reg_GF,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,complex_ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,CAP_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
@ -424,7 +424,7 @@ doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
|
||||
if(doGW .and. .not. docRHF) then
|
||||
|
||||
call wall_time(start_GW)
|
||||
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,docG0W0,maxSCF_GW,thresh_GW,max_diis_GW, &
|
||||
call RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF_GW,thresh_GW,max_diis_GW, &
|
||||
doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,doppBSE,TDA_W,TDA,dBSE,dTDA,singlet,triplet, &
|
||||
lin_GW,eta_GW,reg_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF,S,X,T, &
|
||||
V,Hc,ERI_AO,ERI_MO,CAP_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF,eGW)
|
||||
|
||||
@ -10,7 +10,6 @@ subroutine read_methods(working_dir, &
|
||||
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
|
||||
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
|
||||
doG0T0eh,doevGTeh,doqsGTeh, &
|
||||
docG0W0,docG0F2, &
|
||||
doParquet, &
|
||||
doRtest,doUtest,doGtest)
|
||||
|
||||
@ -34,7 +33,6 @@ subroutine read_methods(working_dir, &
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp
|
||||
logical,intent(out) :: doG0T0eh,doevGTeh,doqsGTeh
|
||||
logical,intent(out) :: docG0W0,docG0F2
|
||||
logical,intent(out) :: doParquet
|
||||
|
||||
logical,intent(out) :: doRtest,doUtest,doGtest
|
||||
@ -207,17 +205,6 @@ subroutine read_methods(working_dir, &
|
||||
if(ans2 == 'T') doevGTeh = .true.
|
||||
if(ans3 == 'T') doqsGTeh = .true.
|
||||
|
||||
|
||||
! Read Complex methods
|
||||
|
||||
docG0W0 = .false.
|
||||
docG0F2 = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) ans1,ans2
|
||||
if(ans1 == 'T') docG0W0 = .true.
|
||||
if(ans2 == 'T') docG0F2 = .true.
|
||||
|
||||
! Read coupled channels methods
|
||||
|
||||
doParquet = .false.
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user