mirror of
https://github.com/pfloos/quack
synced 2025-05-07 07:35:02 +02:00
first buggy version of complex G0F2
This commit is contained in:
Loris Burth
parent
35c2864ea7
commit
8ceaecd4d7
@ -90,7 +90,7 @@ subroutine cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize
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else
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write(*,*) ' *** Quasiparticle energies obtained by root search *** NOT IMPLEMEMTED YET'
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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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@ -56,7 +56,7 @@ subroutine cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,Re_SigC,Im_SigC,Re_
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Re_SigC(p) = Re_SigC(p) + num*eps/(eps**2 + eta_tilde**2)
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Im_SigC(p) = Im_SigC(p) + num*eta_tilde/(eps**2 + eta_tilde**2)
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Re_DS(p) = Re_DS(p) - num*(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2
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Im_DS(p) = Im_DS(p) + 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
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Im_DS(p) = Im_DS(p) - 2*num*eta_tilde*eps/(eps**2 + eta_tilde**2)**2
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end do
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end do
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81
src/GF/complex_RGF.f90
Normal file
81
src/GF/complex_RGF.f90
Normal file
@ -0,0 +1,81 @@
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subroutine complex_RGF(dotest,docG0F2,maxSCF, &
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thresh,max_diis,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nOrb,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,CAP,dipole_int_AO,dipole_int_MO,PHF,cHF,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) :: docG0F2
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh
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integer,intent(in) :: max_diis
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logical,intent(in) :: 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) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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integer,intent(in) :: nBas
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integer,intent(in) :: nOrb
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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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integer,intent(in) :: nS
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complex*16,intent(in) :: ERHF
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complex*16,intent(in) :: eHF(nOrb)
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complex*16,intent(in) :: cHF(nBas,nOrb)
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complex*16,intent(in) :: PHF(nBas,nBas)
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complex*16,intent(in) :: S(nBas,nBas)
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complex*16,intent(in) :: CAP(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,nOrb)
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double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
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complex*16,intent(in) :: ERI_MO(nOrb,nOrb,nOrb,nOrb)
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double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
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complex*16,intent(in) :: dipole_int_MO(nOrb,nOrb,ncart)
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! Local variables
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double precision :: start_GF ,end_GF ,t_GF
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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 complex_cRG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet, &
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linearize,eta,regularize,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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98
src/GF/complex_cRG0F2.f90
Normal file
98
src/GF/complex_cRG0F2.f90
Normal file
@ -0,0 +1,98 @@
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subroutine complex_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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complex*16,intent(in) :: eHF(nOrb)
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complex*16,intent(in) :: CAP(nOrb,nOrb)
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complex*16,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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complex*16,intent(in) :: dipole_int(nOrb,nOrb,ncart)
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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 :: Re_eHF(:)
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double precision, allocatable :: Im_eHF(:)
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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),Re_eHF(nOrb),Im_eHF(nOrb))
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Re_eHF(:) = real(eHF(:))
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Im_eHF(:) = aimag(eHF(:))
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! Frequency-dependent second-order contribution
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call cRGF2_self_energy_diag(eta,nOrb,nC,nO,nV,nR,real(eHF),aimag(eHF),ERI,Re_SigC,Im_SigC,Re_Z,Im_Z)
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Re_eGFlin(:) = Re_eHF(:) + Re_Z(:)*Re_SigC(:) - Im_Z(:)*Im_SigC(:)
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Im_eGFlin(:) = Im_eHF(:) + 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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write(*,*) "ONLY LINEARISATION IMPLEMENTED YET"
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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 print_complex_cRG0F2(nOrb,nO,Re_eHF,Im_eHF,Re_SigC,Im_SigC,Re_eGF,Im_eGF,Re_Z,Im_Z,ENuc,ERHF,Ec)
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deallocate(Re_SigC,Im_SigC, Re_Z,Im_Z,&
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Re_eGFlin,Im_eGFlin, Re_eGF,Im_eGF)
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end subroutine
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97
src/GF/complex_cRGF2_self_energy_diag.f90
Normal file
97
src/GF/complex_cRGF2_self_energy_diag.f90
Normal file
@ -0,0 +1,97 @@
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subroutine complex_cRGF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,Re_e,Im_e,ERI,Re_SigC,Im_SigC,Re_Z,Im_Z)
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! Compute diagonal part of the GF2 self-energy and its renormalization factor
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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) :: Re_e(nBas)
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double precision,intent(in) :: Im_e(nBas)
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complex*16,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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integer :: p
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double precision :: eps
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double precision :: eta_tilde
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complex*16 :: num
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double precision,allocatable :: Re_DS(:)
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double precision,allocatable :: Im_DS(:)
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complex*16 :: z_dummy
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! Output variables
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double precision,intent(out) :: Re_SigC(nBas)
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double precision,intent(out) :: Im_SigC(nBas)
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double precision,intent(out) :: Re_Z(nBas)
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double precision,intent(out) :: Im_Z(nBas)
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! Initialize
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allocate(Re_DS(nBas),Im_DS(nBas))
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Re_SigC(:) = 0d0
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Im_SigC(:) = 0d0
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Re_DS(:) = 0d0
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Im_DS(:) = 0d0
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! Compute GF2 self-energy
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do p=nC+1,nBas-nR
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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_e(p) + Re_e(a) - Re_e(i) - Re_e(j)
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eta_tilde = eta - Im_e(p) + Im_e(i) + Im_e(a) - Im_e(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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z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),eta_tilde/(eps**2 + eta_tilde**2),kind=8)
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Re_SigC(p) = Re_SigC(p) + real(z_dummy)
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Im_SigC(p) = Im_SigC(p) + aimag(z_dummy)
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write(*,*) "Numerator"
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write(*,*) num
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z_dummy = num*cmplx(-(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2,&
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-2*eta_tilde*eps/(eps**2 + eta_tilde**2)**2,kind=8)
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Re_DS(p) = Re_DS(p) + real(z_dummy)
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Im_DS(p) = Im_DS(p) + aimag(z_dummy)
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end do
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end do
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end do
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end do
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do p=nC+1,nBas-nR
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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_e(p) + Re_e(i) - Re_e(a) - Re_e(b)
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eta_tilde = eta + Im_e(p) - Im_e(a) - Im_e(b) + Im_e(i)
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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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z_dummy = num*cmplx(eps/(eps**2 + eta_tilde**2),-eta_tilde/(eps**2 + eta_tilde**2),kind=8)
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Re_SigC(p) = Re_SigC(p) + real(z_dummy)
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Im_SigC(p) = Im_SigC(p) + aimag(z_dummy)
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write(*,*) "Numerator"
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write(*,*) num
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z_dummy = num*cmplx(-(eps**2 - eta_tilde**2)/(eps**2 + eta_tilde**2)**2,&
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2*eta_tilde*eps/(eps**2 + eta_tilde**2)**2,kind=8)
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Re_DS(p) = Re_DS(p) + real(z_dummy)
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Im_DS(p) = Im_DS(p) + aimag(z_dummy)
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end do
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end do
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end do
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end do
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Re_Z(:) = (1d0-Re_DS(:))/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
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Im_Z(:) = Im_DS(:)/((1d0 - Re_DS(:))**2 + Im_DS(:)**2)
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deallocate(Re_DS,Im_DS)
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end subroutine
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47
src/GF/print_complex_cRG0F2.f90
Normal file
47
src/GF/print_complex_cRG0F2.f90
Normal file
@ -0,0 +1,47 @@
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subroutine print_complex_cRG0F2(nBas,nO,Re_eHF,Im_eHF,Re_Sig,Im_Sig,Re_eGF,Im_eGF,Re_Z,Im_Z,ENuc,ERHF,Ec)
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! Print one-electron energies and other stuff for G0F2
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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
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double precision,intent(in) :: Re_eHF(nBas)
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double precision,intent(in) :: Im_eHF(nBas)
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double precision,intent(in) :: Re_Sig(nBas)
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double precision,intent(in) :: Im_Sig(nBas)
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double precision,intent(in) :: Re_eGF(nBas)
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double precision,intent(in) :: Im_eGF(nBas)
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double precision,intent(in) :: Re_Z(nBas)
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double precision,intent(in) :: Im_Z(nBas)
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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) :: Ec
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integer :: p
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' One-shot G0F2 calculation'
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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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'|','#','|','Re(e_HF) (eV)','|','Re(Sig_GF2) (eV)','|','Re(Z)','|','Re(e_GF2) (eV)','|'
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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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'|','#','|','Im(e_HF) (eV)','|','Im(Sig_GF2) (eV)','|','Im(Z)','|','Im(e_GF2) (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',p,'|',Re_eHF(p)*HaToeV,'|',Re_Sig(p)*HaToeV,'|',Re_Z(p),'|',Re_eGF(p)*HaToeV,'|'
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',p,'|',Im_eHF(p)*HaToeV,'|',Im_Sig(p)*HaToeV,'|',Im_Z(p),'|',Im_eGF(p)*HaToeV,'|'
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write(*,*)'-------------------------------------------------------------------------------'
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end do
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end subroutine
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@ -224,7 +224,6 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
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if (doCAP) then
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call complex_AOtoMO(nBas,nOrb,complex_cHF,CAP_AO,complex_CAP_MO)
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complex_CAP_MO = (0d0,1d0)*complex_CAP_MO
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call complex_matout(nBas,nOrb,complex_CAP_MO)
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end if
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else
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@ -241,11 +240,6 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
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end if
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call wall_time(end_AOtoMO)
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! Transform CAP integrals
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if (doCAP .and. (.not. docRHF)) then
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write(*,*) "blub 1"
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end if
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t_AOtoMO = end_AOtoMO - start_AOtoMO
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write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
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write(*,*)
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@ -365,11 +359,11 @@ subroutine RQuAcK(working_dir,use_gpu,dotest,doRHF,doROHF,docRHF,
|
||||
|
||||
doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3 .or. docG0F2
|
||||
|
||||
if(doGF) then
|
||||
if(doGF .and. .not. docRHF) then
|
||||
call wall_time(start_GF)
|
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call RGF(dotest,doG0F2,doevGF2,doqsGF2,doufG0F02,doG0F3,doevGF3,docG0F2,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,ERHF, &
|
||||
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,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,CAP_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call wall_time(end_GF)
|
||||
|
||||
@ -379,6 +373,24 @@ doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
|
||||
|
||||
end if
|
||||
|
||||
!---------------------------------!
|
||||
! complex Green's function module !
|
||||
!---------------------------------!
|
||||
|
||||
if(doGF .and. docRHF) then
|
||||
call wall_time(start_GF)
|
||||
call complex_RGF(dotest,docG0F2,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,complex_ERI_MO,complex_CAP_MO,dipole_int_AO,complex_dipole_int_MO,&
|
||||
complex_PHF,complex_cHF,complex_eHF)
|
||||
call wall_time(end_GF)
|
||||
|
||||
t_GF = end_GF - start_GF
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total wall time for GF2 = ',t_GF,' seconds'
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
!-----------!
|
||||
! GW module !
|
||||
!-----------!
|
||||
@ -400,9 +412,9 @@ doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doufG0F02 .or. doG0F3 .or. doevGF3
|
||||
end if
|
||||
|
||||
|
||||
!------------!
|
||||
! cGW module !
|
||||
!------------!
|
||||
!-------------------!
|
||||
! complex GW module !
|
||||
!-------------------!
|
||||
|
||||
! IMPLEMENT LATER TO TREAT EVERYTHING COMPLEX, i.e. start from complex HF orbitals
|
||||
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user