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Antoine Marie 2025-04-02 16:17:00 +02:00
parent 54d88733df
commit 56224b3600
2 changed files with 128 additions and 0 deletions
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64
src/Parquet/G_print_parquet_1b.f90 Normal file
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subroutine G_print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,EGHF,EcGM,Ec_eh,Ec_pp)
! Print one-electron energies and other stuff for G0F2
implicit none
include 'parameters.h'
integer,intent(in) :: nOrb
integer,intent(in) :: nO
double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: SigC(nOrb)
double precision,intent(in) :: eQP(nOrb)
double precision,intent(in) :: Z(nOrb)
integer,intent(in) :: n_it_1b
double precision,intent(in) :: err_1b
double precision,intent(in) :: ENuc
double precision,intent(in) :: EGHF
double precision,intent(in) :: EcGM
double precision,intent(in) :: Ec_eh
double precision,intent(in) :: Ec_pp
integer :: p
integer :: HOMO
integer :: LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eQP(LUMO) - eQP(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' Parquet self-energy '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nOrb
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)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eQP(p)*HaToeV,'|'
end do
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,I15)') 'One-body iteration # ',n_it_1b
write(*,'(2X,A60,F15.6)') 'One-body convergence ',err_1b
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO energy = ',eQP(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'Parquet LUMO energy = ',eQP(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' Parquet total energy = ',ENuc + EGHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' Parquet correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' eh-RPA correlation energy = ',Ec_eh,' au'
write(*,'(2X,A60,F15.6,A3)') ' pp-RPA correlation energy = ',Ec_pp,' au'
!write(*,'(2X,A60,F15.6,A3)') '(eh+pp)-RPA correlation energy = ',Ec_pp,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine

64
src/Parquet/R_print_parquet_1b.f90 Normal file
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subroutine R_print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,EGHF,EcGM,Ec_eh,Ec_pp)
! Print one-electron energies and other stuff for G0F2
implicit none
include 'parameters.h'
integer,intent(in) :: nOrb
integer,intent(in) :: nO
double precision,intent(in) :: eHF(nOrb)
double precision,intent(in) :: SigC(nOrb)
double precision,intent(in) :: eQP(nOrb)
double precision,intent(in) :: Z(nOrb)
integer,intent(in) :: n_it_1b
double precision,intent(in) :: err_1b
double precision,intent(in) :: ENuc
double precision,intent(in) :: EGHF
double precision,intent(in) :: EcGM
double precision,intent(in) :: Ec_eh(nspin)
double precision,intent(in) :: Ec_pp(nspin)
integer :: p
integer :: HOMO
integer :: LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eQP(LUMO) - eQP(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' Parquet self-energy '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
write(*,*)'-------------------------------------------------------------------------------'
do p=1,nOrb
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)') &
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eQP(p)*HaToeV,'|'
end do
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,I15)') 'One-body iteration # ',n_it_1b
write(*,'(2X,A60,F15.6)') 'One-body convergence ',err_1b
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO energy = ',eQP(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'Parquet LUMO energy = ',eQP(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' Parquet total energy = ',ENuc + EGHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' Parquet correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') ' eh-RPA correlation energy = ',Ec_eh(1)+3d0*Ec_eh(2),' au'
write(*,'(2X,A60,F15.6,A3)') ' pp-RPA correlation energy = ',Ec_pp(1)+3d0*Ec_pp(2),' au'
!write(*,'(2X,A60,F15.6,A3)') '(eh+pp)-RPA correlation energy = ',Ec_pp,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine