550 lines
28 KiB
Fortran
550 lines
28 KiB
Fortran
!
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!=======================================================================
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!
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MODULE OUTFILES
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!
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! This module contains functions/subroutines for working with
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! the output files
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!
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CONTAINS
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!
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!
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!=======================================================================
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!
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FUNCTION FN(NAFILE)
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!
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! This function returns the Fortran unit corresponding to file NAFILE
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 5 Jun 2020
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!
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!
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USE DIMENSION_CODE, ONLY : NOFFN
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!
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IMPLICIT NONE
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!
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CHARACTER (LEN = 100) :: NAFILE
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CHARACTER (LEN = 100) :: FLIST(NOFFN)
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!
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INTEGER :: FN,J
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!
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CALL OUT_FILES(FLIST) !
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!
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DO J=7,NOFFN !
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IF(FLIST(J) == NAFILE) THEN !
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FN=J !
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RETURN !
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END IF !
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END DO !
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!
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END FUNCTION FN
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!
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!=======================================================================
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!
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SUBROUTINE OUT_FILES(FLIST)
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!
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! This subroutine stores all the output files and their Fortran
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! unit number in the FLIST array
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 26 Jan 2021
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!
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!
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USE DIMENSION_CODE, ONLY : NOFFN
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USE FILENAMES
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!
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IMPLICIT NONE
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!
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CHARACTER (LEN = 100) :: FLIST(NOFFN)
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!
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! Filenames:
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!
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DFFILE='Results/diel_func.dat' ! dielectric function file
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PZFILE='Results/pola_func.dat' ! polarization function
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SUFILE='Results/susc_func.dat' ! susceptibility function
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CDFILE='Results/cond_func.dat' ! electrical conductivity
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!
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PDFILE='Results/plas_disp.dat' ! plasmon dispersion file
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EHFILE='Results/elec_hole.dat' ! electron-hole dispersion file
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E2FILE='Results/elec_hol2.dat' ! two electron-hole dispersion
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CKFILE='Results/int_pot_k.dat' ! interaction potential (k-space)
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CRFILE='Results/int_pot_r.dat' ! interaction potential (real space)
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PKFILE='Results/plas_kine.dat' ! plasmon kinetic energy file
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!
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LFFILE='Results/loca_fiel.dat' ! local-field correction file G(q,om)
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IQFILE='Results/ginf_fiel.dat' ! G(q,inf) file
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SFFILE='Results/stru_fact.dat' ! structure factor file S(q,om)
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PCFILE='Results/pair_corr.dat' ! pair correlation function file
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P2FILE='Results/pair_dist.dat' ! pair distribution function file
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VXFILE='Results/vertex_fu.dat' ! vertex function Gamma(q,om)
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DCFILE='Results/plas_damp.dat' ! plasmon damping coefficient Im[eps]/q^2
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MDFILE='Results/mome_dist.dat' ! momentum distribution
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LDFILE='Results/landau_pa.dat' ! Landau parameters
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DPFILE='Results/damp_file.dat' ! damping file
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LTFILE='Results/life_time.dat' ! plasmon lifetime file
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BRFILE='Results/broadenin.dat' ! plasmon broadening
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PEFILE='Results/plas_ener.dat' ! plasmon energy
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QCFILE='Results/qc_bounds.dat' ! plasmon q-bounds
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RLFILE='Results/rela_time.dat' ! relaxation time
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KSFILE='Results/screen_wv.dat' ! screening wave vector
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OQFILE='Results/omega_qvf.dat' ! omega = q * v_F file
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MEFILE='Results/moments_e.dat' ! moments of epsilon
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MSFILE='Results/moments_s.dat' ! moments of S(q,omega)
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MLFILE='Results/moments_l.dat' ! moments of loss function
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MCFILE='Results/moments_c.dat' ! moments of conductivity
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DEFILE='Results/deri_epsi.dat' ! derivative of Re[ dielectric function ]
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ZEFILE='Results/ree0_file.dat' ! Re[ dielectric function ] = 0
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SRFILE='Results/sum_rules.dat' ! sum rules for epsilon
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CWFILE='Results/confin_wf.dat' ! confinement wave function
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CFFILE='Results/confin_pt.dat' ! confinement potential
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EMFILE='Results/effe_mass.dat' ! effective mass
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MFFILE='Results/mean_path.dat' ! mean free path
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SPFILE='Results/spec_func.dat' ! spectral function
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SEFILE='Results/self_ener.dat' ! self-energy
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SBFILE='Results/subb_ener.dat' ! subband energies
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ESFILE='Results/elia_func.dat' ! Eliashberg function
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GRFILE='Results/grune_par.dat' ! Grüneisen parameter
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FDFILE='Results/fermi_dir.dat' ! Fermi-Dirac distribution
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BEFILE='Results/bose_eins.dat' ! Bose-Einstein distribution
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MXFILE='Results/maxwell_d.dat' ! Maxwell distribution
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SCFILE='Results/scale_par.dat' ! scale parameters
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DSFILE='Results/dens_stat.dat' ! density of states
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NVFILE='Results/neva_four.dat' ! Nevanlinaa/memory function
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MTFILE='Results/memo_time.dat' ! time domain memory function
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!
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GPFILE='Results/gran_part.dat' ! grand partition function
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PRFILE='Results/epressure.dat' ! electronic pressure
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COFILE='Results/comp_file.dat' ! compressibility
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CPFILE='Results/chem_pote.dat' ! chemical potential
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BMFILE='Results/bulk_modu.dat' ! bulk modulus
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SHFILE='Results/shear_mod.dat' ! shear modulus
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S0FILE='Results/zero_soun.dat' ! zero sound velocity
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S1FILE='Results/firs_soun.dat' ! first sound velocity
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DTFILE='Results/Debye_tmp.dat' ! Debye temperature
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PSFILE='Results/para_susc.dat' ! Pauli paramagnetic susceptibility
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IEFILE='Results/inter_ene.dat' ! internal energy
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EIFILE='Results/exces_ene.dat' ! excess internal energy
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FHFILE='Results/helm_free.dat' ! Helmholtz free energy
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EYFILE='Results/entropy_f.dat' ! entropy
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!
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EFFILE='Results/fermi_ene.dat' ! Fermi energy
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KFFILE='Results/fermi_vec.dat' ! Fermi momentum
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VFFILE='Results/fermi_vel.dat' ! Fermi velocity
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TEFILE='Results/fermi_tmp.dat' ! Fermi temperature
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DLFILE='Results/fermi_dos.dat' ! Fermi density of states
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!
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TWFILE='Results/thermal_w.dat' ! thermal De Broglie wavelength
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VTFILE='Results/thermal_v.dat' ! thermal velocity
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TCFILE='Results/thermal_c.dat' ! thermal conductivity
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!
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EGFILE='Results/ground_st.dat' ! ground state energy
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EXFILE='Results/ex_energy.dat' ! exchange energy
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XCFILE='Results/xc_energy.dat' ! exchange correlation energy
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ECFILE='Results/corr_ener.dat' ! correlation energy
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HFFILE='Results/hf_energy.dat' ! Hartree-Fock energy
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EKFILE='Results/kine_ener.dat' ! kinetic energy
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EPFILE='Results/pote_ener.dat' ! potential energy
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!
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VIFILE='Results/visc_coef.dat' ! shear viscosity
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DIFILE='Results/diff_coef.dat' ! diffusion coefficient
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!
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FPFILE='Results/fluct_pot.dat' ! fluctuation potential file
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ELFILE='Results/ener_loss.dat' ! energy loss function
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POFILE='Results/stop_powe.dat' ! stopping power
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RFFILE='Results/refrac_in.dat' ! refractive index
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VCFILE='Results/dyna_coul.dat' ! dynamic screened Coulomb potential V(q,omega)
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!
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! Corresponding fortran units
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!
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FLIST(7)=DFFILE !
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FLIST(8)=PZFILE !
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FLIST(9)=SUFILE !
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FLIST(10)=CDFILE !
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!
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FLIST(11)=PDFILE !
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FLIST(12)=EHFILE !
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FLIST(13)=E2FILE !
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FLIST(14)=CKFILE !
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FLIST(15)=CRFILE !
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FLIST(16)=PKFILE !
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!
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FLIST(17)=LFFILE !
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FLIST(18)=IQFILE !
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FLIST(19)=SFFILE !
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FLIST(20)=PCFILE !
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FLIST(21)=P2FILE !
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FLIST(22)=VXFILE !
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FLIST(23)=DCFILE !
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FLIST(24)=MDFILE !
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FLIST(25)=LDFILE !
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FLIST(26)=DPFILE !
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FLIST(27)=LTFILE !
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FLIST(28)=BRFILE !
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FLIST(29)=PEFILE !
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FLIST(30)=QCFILE !
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FLIST(31)=RLFILE !
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FLIST(32)=KSFILE !
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FLIST(33)=OQFILE !
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FLIST(34)=MEFILE !
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FLIST(35)=MSFILE !
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FLIST(36)=MLFILE !
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FLIST(37)=MCFILE !
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FLIST(38)=DEFILE !
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FLIST(39)=ZEFILE !
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FLIST(40)=SRFILE !
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FLIST(41)=CWFILE !
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FLIST(42)=CFFILE !
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FLIST(43)=EMFILE !
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FLIST(44)=MFFILE !
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FLIST(45)=SPFILE !
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FLIST(46)=SEFILE !
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FLIST(47)=SBFILE !
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FLIST(48)=ESFILE !
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FLIST(49)=GRFILE !
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FLIST(50)=FDFILE !
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FLIST(51)=BEFILE !
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FLIST(52)=MXFILE !
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FLIST(53)=SCFILE !
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FLIST(54)=DSFILE !
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FLIST(55)=NVFILE !
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FLIST(56)=MTFILE !
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!
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FLIST(57)=GPFILE !
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FLIST(58)=PRFILE !
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FLIST(59)=COFILE !
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FLIST(60)=CPFILE !
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FLIST(61)=BMFILE !
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FLIST(62)=SHFILE !
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FLIST(63)=S0FILE !
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FLIST(64)=S1FILE !
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FLIST(65)=DTFILE !
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FLIST(66)=PSFILE !
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FLIST(67)=IEFILE !
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FLIST(68)=EIFILE !
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FLIST(69)=FHFILE !
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FLIST(70)=EYFILE !
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!
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FLIST(71)=EFFILE !
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FLIST(72)=KFFILE !
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FLIST(73)=VFFILE !
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FLIST(74)=TEFILE !
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FLIST(75)=DLFILE !
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!
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FLIST(76)=TWFILE !
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FLIST(77)=VTFILE !
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FLIST(78)=TCFILE !
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!
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FLIST(79)=EGFILE !
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FLIST(80)=EXFILE !
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FLIST(81)=XCFILE !
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FLIST(82)=ECFILE !
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FLIST(83)=HFFILE !
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FLIST(84)=EKFILE !
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FLIST(85)=EPFILE !
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!
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FLIST(86)=VIFILE !
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FLIST(87)=DIFILE !
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!
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FLIST(88)=FPFILE !
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FLIST(89)=ELFILE !
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FLIST(90)=POFILE !
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FLIST(91)=RFFILE !
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FLIST(92)=VCFILE !
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!
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END SUBROUTINE OUT_FILES
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!
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!=======================================================================
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!
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SUBROUTINE CALC_TYPE(CLIST)
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!
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! This subroutine stores the calculation approximations
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! into the CLIST array
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 26 Jan 2021
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!
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!
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USE DIMENSION_CODE, ONLY : NOFFN
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!
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USE MATERIAL_PROP
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USE EXT_FIELDS
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USE CONFIN_VAL
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USE MULTILAYER
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USE SCREENING_TYPE
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USE PLASMA
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USE DF_VALUES
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USE PLASMON_DISPERSION
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USE LF_VALUES
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USE DAMPING_VALUES
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USE EL_ELE_INTER
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USE EL_PHO_INTER
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USE EL_IMP_INTER
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USE CLASSICAL_FLUID_VALUES
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USE SF_VALUES
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USE PC_VALUES
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USE PD_VALUES
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USE ENERGIES
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USE THERMO_PROPERTIES
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USE ION_BEAM
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!
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IMPLICIT NONE
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!
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CHARACTER (LEN = 100) :: CLIST(NOFFN)
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CHARACTER (LEN = 100) :: NONE
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CHARACTER (LEN = 100) :: LFTYPE
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CHARACTER (LEN = 100) :: SFTYPE
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!
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IF(GSTDY == ' STATIC') THEN !
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LFTYPE = GQ_TYPE !
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ELSE !
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LFTYPE = GQO_TYPE !
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END IF !
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IF(SSTDY == ' STATIC') THEN !
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SFTYPE = SQ_TYPE !
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ELSE !
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SFTYPE = SQO_TYPE !
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END IF !
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!
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NONE = '' !
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!
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CLIST(7) = D_FUNC !
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CLIST(8) = D_FUNC !
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CLIST(9) = D_FUNC !
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CLIST(10) = D_FUNC !
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!
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CLIST(11) = PL_DISP !
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CLIST(12) = NONE !
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CLIST(13) = NONE !
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CLIST(14) = SC_TYPE !
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CLIST(15) = NONE !
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CLIST(16) = NONE !
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!
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CLIST(17) = LFTYPE !
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CLIST(18) = IQ_TYPE !
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CLIST(19) = SFTYPE !
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CLIST(20) = GR_TYPE !
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CLIST(21) = RH_TYPE !
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CLIST(22) = D_FUNC !
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CLIST(23) = D_FUNC !
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CLIST(24) = NONE !
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CLIST(25) = LANDAU !
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CLIST(26) = DAMPING !
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CLIST(27) = LT_TYPE !
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CLIST(28) = NONE !
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CLIST(29) = D_FUNC !
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CLIST(30) = D_FUNC !
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CLIST(31) = RT_TYPE !
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CLIST(32) = SC_TYPE !
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CLIST(33) = NONE !
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CLIST(34) = D_FUNC !
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CLIST(35) = SFTYPE !
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CLIST(36) = D_FUNC !
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CLIST(37) = D_FUNC !
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CLIST(38) = D_FUNC !
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CLIST(39) = D_FUNC !
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CLIST(40) = D_FUNC !
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CLIST(41) = CONFIN !
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CLIST(42) = CONFIN !
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CLIST(43) = NONE !
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CLIST(44) = NONE !
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CLIST(45) = D_FUNC !
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CLIST(46) = D_FUNC !
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CLIST(47) = CONFIN !
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CLIST(48) = NONE !
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CLIST(49) = NONE !
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CLIST(50) = NONE !
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CLIST(51) = NONE !
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CLIST(52) = NONE !
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CLIST(53) = NONE !
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CLIST(54) = NONE !
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CLIST(55) = NEV_TYPE !
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CLIST(56) = MEM_TYPE !
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!
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CLIST(57) = GP_TYPE !
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CLIST(58) = TH_PROP !
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CLIST(59) = TH_PROP !
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CLIST(60) = TH_PROP !
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CLIST(61) = TH_PROP !
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CLIST(62) = TH_PROP !
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CLIST(63) = TH_PROP !
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CLIST(64) = TH_PROP !
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CLIST(65) = TH_PROP !
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CLIST(66) = TH_PROP !
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CLIST(67) = TH_PROP !
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CLIST(68) = TH_PROP !
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CLIST(60) = TH_PROP !
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CLIST(70) = TH_PROP !
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!
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CLIST(71) = NONE !
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CLIST(72) = NONE !
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CLIST(73) = NONE !
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CLIST(74) = NONE !
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CLIST(75) = NONE !
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!
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CLIST(76) = NONE !
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CLIST(77) = NONE !
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CLIST(78) = NONE !
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!
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CLIST(79) = NONE !
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CLIST(80) = NONE !
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CLIST(81) = EXC_TYPE !
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CLIST(82) = EC_TYPE !
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CLIST(83) = NONE !
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CLIST(84) = NONE !
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CLIST(85) = NONE !
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!
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CLIST(86) = VI_TYPE !
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CLIST(87) = DC_TYPE !
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!
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CLIST(88) = D_FUNC !
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CLIST(89) = D_FUNC !
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CLIST(90) = D_FUNC !
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CLIST(91) = D_FUNC !
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CLIST(92) = D_FUNC !
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!
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END SUBROUTINE CALC_TYPE
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!
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!=======================================================================
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!
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FUNCTION INDEX_FILE(I_UNIT)
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!
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! This function associates each Fortran unit to an index (0/1)
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! which determines whether the file has to indexed by the
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! input data file number (0) or not (1), when looping
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! over these input data files. In practice:
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!
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! * Files depending on q, omega, r have to be indexed
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! * files depending on r_s, T must not be indexed
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!
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! For instance, if we want to compute the correlation energy
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! as a function of r_s, we will loop on the input data files
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! with different r_s, but all results have to be written
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! into the same output file 'Results/corr_ener.dat'
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 26 Jan 2021
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!
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!
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USE DIMENSION_CODE, ONLY : NOFFN
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: I_UNIT
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INTEGER :: INDEX_FILE
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INTEGER :: ID(NOFFN)
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!
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DATA ID( 1) / 0 / ! \
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DATA ID( 2) / 0 / ! \
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DATA ID( 3) / 0 / ! \>> Fortran units not used
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DATA ID( 4) / 0 / ! />> for output files
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DATA ID( 5) / 0 / ! /
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DATA ID( 6) / 0 / ! /
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DATA ID( 7) / 0 / ! dielectric function file
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DATA ID( 8) / 0 / ! polarization function
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DATA ID( 9) / 0 / ! susceptibility function
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DATA ID(10) / 0 / ! electrical conductivity
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!
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DATA ID(11) / 0 / ! plasmon dispersion file
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DATA ID(12) / 0 / ! electron-hole dispersion file
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DATA ID(13) / 0 / ! two electron-hole dispersion
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DATA ID(14) / 0 / ! screened Coulomb (k-space)
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DATA ID(15) / 0 / ! screened Coulomb (real space)
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DATA ID(16) / 0 / ! plasmon kinetic energy
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!
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DATA ID(17) / 0 / ! local-field correction file G(q,om)
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DATA ID(18) / 0 / ! G(q,inf) file
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DATA ID(19) / 0 / ! structure factor file S(q,om)
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DATA ID(20) / 0 / ! pair correlation function file
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DATA ID(21) / 0 / ! pair distribution function file
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DATA ID(22) / 0 / ! vertex function Gamma(q,om)
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DATA ID(23) / 0 / ! plasmon damping coefficient Im[eps]/q^2
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DATA ID(24) / 0 / ! momentum distribution
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DATA ID(25) / 0 / ! Landau parameters
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DATA ID(26) / 0 / ! damping file
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DATA ID(27) / 0 / ! plasmon lifetime file
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DATA ID(28) / 0 / ! plasmon broadening
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DATA ID(29) / 0 / ! plasmon energy
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DATA ID(30) / 0 / ! plasmon q-bounds
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DATA ID(31) / 0 / ! relaxation time
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DATA ID(32) / 0 / ! screening wave vector
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DATA ID(33) / 0 / ! Debye wave vector
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DATA ID(34) / 0 / ! moments of epsilon
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|
DATA ID(35) / 0 / ! moments of S(q,omega)
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DATA ID(36) / 0 / ! moments of loss function
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DATA ID(37) / 0 / ! moments of conductivity
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DATA ID(38) / 0 / ! derivative of Re[ dielectric function ]
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DATA ID(39) / 0 / ! Re[ dielectric function ] = 0
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DATA ID(40) / 0 / ! sum rules for epsilon
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DATA ID(41) / 0 / ! confinement wave function
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DATA ID(42) / 0 / ! confinement potential
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DATA ID(43) / 0 / ! effective mass
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|
DATA ID(44) / 0 / ! mean free path
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|
DATA ID(45) / 0 / ! spectral function
|
|
DATA ID(46) / 0 / ! self-energy
|
|
DATA ID(47) / 1 / ! subband energies
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|
DATA ID(48) / 0 / ! Eliashberg function
|
|
DATA ID(49) / 0 / ! Grüneisen parameter
|
|
DATA ID(50) / 0 / ! Fermi-Dirac distribution
|
|
DATA ID(51) / 0 / ! Bose-Einstein distribution
|
|
DATA ID(52) / 0 / ! Maxwell distribution
|
|
DATA ID(53) / 1 / ! scale parameters
|
|
DATA ID(54) / 0 / ! density of states
|
|
DATA ID(55) / 0 / ! Nevanlinaa function
|
|
DATA ID(56) / 0 / ! memory function
|
|
!
|
|
DATA ID(57) / 1 / ! grand partition function
|
|
DATA ID(58) / 1 / ! electronic pressure
|
|
DATA ID(59) / 1 / ! compressibility
|
|
DATA ID(60) / 1 / ! chemical potential
|
|
DATA ID(61) / 1 / ! bulk modulus
|
|
DATA ID(62) / 1 / ! shear modulus
|
|
DATA ID(63) / 1 / ! zero sound velocity
|
|
DATA ID(64) / 1 / ! first sound velocity
|
|
DATA ID(65) / 1 / ! Debye temperature
|
|
DATA ID(66) / 1 / ! Pauli paramagnetic susceptibility
|
|
DATA ID(67) / 1 / ! internal energy
|
|
DATA ID(68) / 1 / ! excess internal energy
|
|
DATA ID(69) / 1 / ! Helmholtz free energy
|
|
DATA ID(70) / 1 / ! entropy
|
|
!
|
|
DATA ID(71) / 1 / ! Fermi energy
|
|
DATA ID(72) / 1 / ! Fermi momentum
|
|
DATA ID(73) / 1 / ! Fermi velocity
|
|
DATA ID(74) / 1 / ! Fermi temperature
|
|
DATA ID(75) / 1 / ! Fermi density of states
|
|
!
|
|
DATA ID(76) / 1 / ! thermal De Broglie wavelength
|
|
DATA ID(77) / 1 / ! thermal velocity
|
|
DATA ID(78) / 1 / ! thermal conductivity
|
|
!
|
|
DATA ID(79) / 1 / ! ground state energy
|
|
DATA ID(80) / 1 / ! exchange energy
|
|
DATA ID(81) / 1 / ! exchange correlation energy
|
|
DATA ID(82) / 1 / ! correlation energy
|
|
DATA ID(83) / 1 / ! Hartree-Fock energy
|
|
DATA ID(84) / 1 / ! kinetic energy
|
|
DATA ID(85) / 1 / ! potential energy
|
|
!
|
|
DATA ID(86) / 1 / ! shear viscosity
|
|
DATA ID(87) / 1 / ! diffusion coefficient
|
|
!
|
|
DATA ID(88) / 0 / ! fluctuation potential file
|
|
DATA ID(89) / 0 / ! energy loss function
|
|
DATA ID(90) / 0 / ! stopping power
|
|
DATA ID(91) / 0 / ! refractive index
|
|
DATA ID(92) / 0 / ! dynamic screened Coulomb potential V(q,omega)
|
|
!
|
|
INDEX_FILE = ID(I_UNIT) !
|
|
!
|
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END FUNCTION INDEX_FILE
|
|
!
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END MODULE OUTFILES
|