!
! License-Identifier: GPL
!
! Copyright (C) 2006 The Yambo Team
!
! Authors (see AUTHORS file for details): AM
!
subroutine QP_of(qp,en,QPdb_read_err,what)
!
use pars, ONLY:lchlen
use drivers, ONLY:l_life,l_elph_corr
use com, ONLY:msg
use electrons, ONLY:levels,spin,n_sp_pol
use QP_m, ONLY:QP_t,QP_Vxc,QP_Sc,QP_Vnl_xc,QP_table,QP_solver,QP_n_states,Vxc_kind,l_extended_output,&
& use_GreenF_to_eval_QP,Vnlxc_kind,report_Vxc,report_Vnlxc,QP_G_amplitude_integral,&
& QP_states_simmetrize,QP_G_info,QP_dSc,report_Sc
use OUTPUT, ONLY:OUTPUT_driver
use interfaces, ONLY:DESC_write
use stderr, ONLY:intc
!
implicit none
!
type(QP_t) ::qp
type(levels) ::en
integer ::QPdb_read_err
character(*) ::what
!
! Work Space
!
integer ::i_qp,i_w,qp_spin
character(lchlen) ::G_Sc_name
logical ::state_is_2do(QP_n_states)
!
if ( trim(QP_solver)=='n'.or.trim(QP_solver)=='s'.or.l_life.or.&
& (trim(QP_solver)=='g'.and.use_GreenF_to_eval_QP).or.&
& trim(QP_solver)=='mixed'.or.what=='hf') then
!
call OUTPUT_driver(what,action="reset")
call OUTPUT_driver(what,action="open")
!
call DESC_write('o '//what,'#',qp%desc)
!
if (report_Vxc) call msg('o '//what,'#',' Vxc ='//trim(Vxc_kind),INDENT=0)
if (report_Vnlxc) call msg('o '//what,'#',' Vnlxc='//trim(Vnlxc_kind),INDENT=0)
!
if (index(what,"qp")>0) qp%k=0.
!
do i_qp=1,QP_n_states
!
! Fill the COL type with values
!===============================
call OUTPUT_driver(what,TITLES=(/"K-point","Band "/),I_VALUES=(/QP_table(i_qp,3),QP_table(i_qp,1)/))
call OUTPUT_driver(what,TITLES=(/"Eo"/),R_VALUES=(/qp%E_bare(i_qp)/),UNIT="eV")
if (allocated(qp%E)) then
call OUTPUT_driver(what,TITLES=(/"E"/),R_VALUES=(/real(qp%E(i_qp))/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E-Eo"/),R_VALUES=(/real(qp%E(i_qp)-qp%E_bare(i_qp))/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E-Eo"/),R_VALUES=(/real(qp%E(i_qp)-qp%E_bare(i_qp))/),UNIT="meV")
call OUTPUT_driver(what,TITLES=(/"E-Eo"/),R_VALUES=(/real(qp%E(i_qp)-qp%E_bare(i_qp))/),UNIT="MHz")
call OUTPUT_driver(what,TITLES=(/"E-Eo"/),R_VALUES=(/real(qp%E(i_qp)-qp%E_bare(i_qp))/),UNIT="GHz")
call OUTPUT_driver(what,TITLES=(/"Ehf"/),R_VALUES=(/real(qp%E(i_qp))/),UNIT="eV")
endif
if (allocated(QP_sc)) then
call OUTPUT_driver(what,TITLES=(/"Sc|Eo"/),R_VALUES=(/real(QP_Sc(i_qp,1))/),UNIT="eV")
endif
if (allocated(QP_dsc)) then
call OUTPUT_driver(what,TITLES=(/"Sc|E"/),&
& R_VALUES=(/real(QP_Sc(i_qp,1)+QP_dSc(i_qp,1)*(qp%E(i_qp)-qp%E_bare(i_qp)))/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"dSc/dw|Eo"/),R_VALUES=(/real(QP_dSc(i_qp,1))/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"dV/V[%]"/),R_VALUES=(/real(QP_dSc(i_qp,1))*100/))
endif
if (allocated(QP_Vxc)) call OUTPUT_driver(what,TITLES=(/"Vxc"/),R_VALUES=(/real(QP_Vxc(i_qp))/),UNIT="eV")
if (allocated(QP_Vnl_xc)) call OUTPUT_driver(what,TITLES=(/"Vnlxc"/),R_VALUES=(/real(QP_Vnl_xc(i_qp))/),UNIT="eV")
if (n_sp_pol==2) then
if (spin(QP_table(i_qp,:))==1) qp_spin= 1
if (spin(QP_table(i_qp,:))==2) qp_spin=-1
call OUTPUT_driver(what,TITLES=(/"Spin_Pol"/),I_VALUES=(/qp_spin/))
endif
if (allocated(qp%Z)) then
call OUTPUT_driver(what,TITLES=(/"Re(Z)","Im(Z)"/),R_VALUES=(/real(qp%Z(i_qp)),aimag(qp%Z(i_qp))/))
endif
call OUTPUT_driver(what,TITLES=(/"Width"/),R_VALUES=(/aimag(qp%E(i_qp))/),UNIT="meV")
call OUTPUT_driver(what,TITLES=(/"Width"/),R_VALUES=(/aimag(qp%E(i_qp))/),UNIT="fs")
call OUTPUT_driver(what,TITLES=(/"Width"/),R_VALUES=(/aimag(qp%E(i_qp))/),UNIT="ps")
call OUTPUT_driver(what,TITLES=(/"Width"/),R_VALUES=(/aimag(qp%E(i_qp))/),UNIT="ns")
if (allocated(QP_G_amplitude_integral)) then
call OUTPUT_driver(what,TITLES=(/"Integral"/),R_VALUES=(/QP_G_amplitude_integral(i_qp)/))
endif
if (allocated(QP_G_info)) then
call OUTPUT_driver(what,TITLES=(/"Integral"/),R_VALUES=(/QP_G_amplitude_integral(i_qp)/))
call OUTPUT_driver(what,TITLES=(/"E_25%(low)"/),R_VALUES=(/QP_G_info(i_qp,1,1)/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E_25%(high)"/),R_VALUES=(/QP_G_info(i_qp,1,2)/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E_50%(low)"/),R_VALUES=(/QP_G_info(i_qp,2,1)/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E_50%(high)"/),R_VALUES=(/QP_G_info(i_qp,2,2)/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E_75%(low)"/),R_VALUES=(/QP_G_info(i_qp,3,1)/),UNIT="eV")
call OUTPUT_driver(what,TITLES=(/"E_75%(high)"/),R_VALUES=(/QP_G_info(i_qp,3,2)/),UNIT="eV")
endif
!
! Select the colummns to print
!==============================
call OUTPUT_driver(what,ORDER=(/"K-poi","Band "/))
!
if (index(what,"qp")>0) then
!
if (l_life) then
call OUTPUT_driver(what,ORDER=(/"Eo"/))
call OUTPUT_driver(what,ORDER=(/"Width [me","Width [fs"/))
#if defined _QED
call OUTPUT_driver(what,ORDER=(/"Width [ps","Width [ns"/))
#endif
else
#if defined _QED
call OUTPUT_driver(what,ORDER=(/"Eo"/))
call OUTPUT_driver(what,ORDER=(/"E-Eo [meV","E-Eo [GHz"/))
call OUTPUT_driver(what,ORDER=(/"Sc|Eo"/))
call OUTPUT_driver(what,ORDER=(/"Re(Z)"/))
call OUTPUT_driver(what,ORDER=(/"Width [me","Width [ps","Width [ns"/))
call OUTPUT_driver(what,ORDER=(/"dV"/))
#else
if (QPdb_read_err/=0) then
if (trim(QP_solver)=='g'.and.use_GreenF_to_eval_QP) then
call OUTPUT_driver(what,ORDER=(/"E [eV"/))
call OUTPUT_driver(what,ORDER=(/"E-Eo [eV"/))
call OUTPUT_driver(what,ORDER=(/"Width [me"/))
call OUTPUT_driver(what,ORDER=(/"Re(Z)","Im(Z)"/))
call OUTPUT_driver(what,ORDER=(/"E_25(l","E_25(h"/))
call OUTPUT_driver(what,ORDER=(/"E_50(l","E_50(h"/))
call OUTPUT_driver(what,ORDER=(/"E_75(l","E_75(h","Integr"/))
else if (l_extended_output) then
call OUTPUT_driver(what,ORDER=(/"Eo"/))
call OUTPUT_driver(what,ORDER=(/"E [eV"/))
call OUTPUT_driver(what,ORDER=(/"E-Eo [eV"/))
call OUTPUT_driver(what,ORDER=(/"Vxc ","Vnlxc"/))
call OUTPUT_driver(what,ORDER=(/"Sc|Eo"/))
call OUTPUT_driver(what,ORDER=(/"Sc|E [e"/))
call OUTPUT_driver(what,ORDER=(/"dSc/dw"/))
call OUTPUT_driver(what,ORDER=(/"Re(Z)","Im(Z)"/))
call OUTPUT_driver(what,ORDER=(/"Width [me","Width [fs"/))
else
call OUTPUT_driver(what,ORDER=(/"Eo"/))
if (.not.report_Sc) call OUTPUT_driver(what,ORDER=(/"E [eV"/))
call OUTPUT_driver(what,ORDER=(/"E-Eo [eV"/))
if ( report_Sc) call OUTPUT_driver(what,ORDER=(/"Sc|Eo"/))
if (.not.report_Sc) call OUTPUT_driver(what,ORDER=(/"Re(Z)"/))
if (l_elph_corr) then
call OUTPUT_driver(what,ORDER=(/"Width [me"/))
endif
endif
else
call OUTPUT_driver(what,ORDER=(/"Eo"/))
call OUTPUT_driver(what,ORDER=(/"E [eV"/))
call OUTPUT_driver(what,ORDER=(/"E-Eo [eV"/))
call OUTPUT_driver(what,ORDER=(/"Vxc ","Vnlxc"/))
call OUTPUT_driver(what,ORDER=(/"Re(Z)","Im(Z)"/))
call OUTPUT_driver(what,ORDER=(/"Width [me","Width [fs"/))
endif
#endif
endif
!
endif
!
! HF
!----
if (what=="hf") then
call OUTPUT_driver(what,ORDER=(/"Eo ","Ehf"/))
if (report_Vxc) call OUTPUT_driver(what,ORDER=(/"Vxc"/))
if (report_Vnlxc) call OUTPUT_driver(what,ORDER=(/"Vnlxc"/))
endif
!
if (n_sp_pol==2) call OUTPUT_driver(what,ORDER=(/"Spin"/))
!
call OUTPUT_driver(what,action="write")
!
enddo
!
call OUTPUT_driver(what,action="close")
!
else if (trim(QP_solver)=='g') then
!
call QP_states_simmetrize(en,state_is_2do=state_is_2do)
!
do i_qp=1,QP_n_states
!
G_Sc_name='G_Sc_band_'//trim(intc(QP_table(i_qp,1)))//'_k_'//trim(intc(QP_table(i_qp,3)))
if (n_sp_pol>1) G_Sc_name=trim(G_Sc_name)//'_s'//trim(intc(spin(QP_table(i_qp,:))))
!
call OUTPUT_driver(trim(G_sc_name),action="reset")
call OUTPUT_driver(trim(G_sc_name),action="open")
!
call msg('o G_Sc','# GW [Green`s function & Self-Energy]')
call DESC_write('o '//trim(G_sc_name),'#',qp%desc)
!
if (allocated(QP_G_amplitude_integral)) then
call msg('o G_Sc','#')
call msg('o G_Sc','# Spectral function at this point integrates to',QP_G_amplitude_integral(i_qp),INDENT=0)
call msg('o G_Sc','#')
endif
!
do i_w=1,qp%GreenF_n_steps
call OUTPUT_driver(trim(G_sc_name),TITLES=(/"Energy","IM(En)"/),&
R_VALUES=(/real(qp%GreenF_W(i_qp,i_w)),aimag(qp%GreenF_W(i_qp,i_w))/),UNIT="eV")
call OUTPUT_driver(trim(G_sc_name),TITLES=(/"Re(G)","Im(G)"/),&
& R_VALUES=(/real(qp%GreenF(i_qp,i_w)),aimag(qp%GreenF(i_qp,i_w))/),UNIT="eVm1")
if (allocated(QP_Vxc).and.allocated(QP_Vnl_xc)) then
call OUTPUT_driver(trim(G_sc_name),TITLES=(/"Re(S_c)"/),&
& R_VALUES=(/real(qp%S_total(i_qp,i_w)-QP_Vnl_xc(i_qp)+QP_Vxc(i_qp))/),UNIT="eV")
endif
call OUTPUT_driver(trim(G_sc_name),TITLES=(/"Re(S_tot)","Im(S_c) "/),&
& R_VALUES=(/real(qp%S_total(i_qp,i_w)),aimag(qp%S_total(i_qp,i_w))/),UNIT="eV")
!
call OUTPUT_driver(trim(G_sc_name),ORDER=(/"Energy","Im(En)"/))
call OUTPUT_driver(trim(G_sc_name),ORDER=(/"Re(G)","Im(G)"/))
call OUTPUT_driver(trim(G_sc_name),ORDER=(/"Re(S_tot)","Im(S_c) "/))
if (report_Vnlxc) call OUTPUT_driver(trim(G_sc_name),ORDER=(/"Re(S_c)"/))
!
call OUTPUT_driver(trim(G_sc_name),action="write")
!
enddo
!
call OUTPUT_driver(trim(G_sc_name),action="close")
!
enddo
!
endif
!
end subroutine
