! ! Description of the calculation parameters: ! ! *=======+=========+=========+=========+=========+===========================* ! * GENERAL PARAMETERS : * ! *=======+=========+=========+=========+=========+===========================* ! ! * Q_MIN : minimum value of q (in units of k_F) ! * Q_MAX : maximum value of q (in units of k_F) ! * N_Q : number of q-points ! ! * E_MIN : minimum value of energy (in units of E_F) ! * E_MAX : maximum value of energy (in units of E_F) ! * N_E : number of E-points ! ! * R_MIN : minimum value of distance r (in units of 1/k_F) ! * R_MAX : maximum value of distance r (in units of 1/k_F)) ! * N_R : number of r-points ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * RS : average distance between 2 electrons (in units of a0) ! ~ ! * MSOM : m*/m (for semiconductors) ! ~ ! * MAT_TYP : type of material ! MAT_TYPE = 'SCHRO' standard solid ! MAT_TYPE = 'DIRAC' massless Fermions ! MAT_TYPE = 'WATER' liquid water ! ~ ! * EPS_B : material's dielectric constant ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * T : temperature (in SI) ! ~ ! * E : external electric field (in SI) ! ~ ! * H : external magnetic field (in SI) ! ~ ! * FLD : strength of the magnetic field ! FLD = 'NO' no field ! FLD = 'WF' weak field ! FLD = 'IF' intermediate field ! FLD = 'LF' large field ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * DIM : dimension of the system ! DIM = '3D' ! DIM = '2D' ! DIM = '1D' ! DIM = 'Q0' quasi-0D ! DIM = 'Q1' quasi-1D ! DIM = 'Q2' quasi-2D ! DIM = 'BL' bilayer ! DIM = 'ML' multilayer ! DIM = 'ML' multilayer ! ! ~ ! ! * R0 : wire radius ! ~ ! * L : length of quantum well ! ~ ! * OM0 : frequency of the confinement potential (SI) ! ~ ! * CONFIN : type of confinement ! CONFIN = 'NO-CONF' no confinement ! CONFIN = 'DSEPLAY' layer within a stacking of layers ! CONFIN = 'CC-1111' cylindrical within subband 1 ! CONFIN = 'CC-1122' cylindrical between subbands 1 and 2 ! CONFIN = 'CC-1221' cylindrical between subbands 1 and 2 ! CONFIN = 'CC-2222' cylindrical within subband 2 ! CONFIN = 'HC-1111' harmonic within subband 1 ! CONFIN = 'HC-1122' harmonic between subbands 1 and 2 ! CONFIN = 'HC-1221' harmonic between subbands 1 and 2 ! CONFIN = 'HC-2222' harmonic within subband 2 ! CONFIN = 'INVLAYE' inversion layer in semiconductor ! CONFIN = 'IQWE_LB' square well with an infinite barrier ! CONFIN = 'PC1_QWI' parabolic ! CONFIN = 'PC2_QWI' parabolic ! CONFIN = 'SOFTCOR' soft-core potential ! CONFIN = 'SWC_QWI' square well with an infinite barrier ! ! ~ ! ! * DL : interlayer distance ! ~ ! * D1 : distance between the two layers in the unit cell ! ~ ! * N_DEP : electron concentration in depletion layer (SI) ! ~ ! * N_INV : electron concentration in inversion layer (SI) ! ! ~ ! ! * H_TYPE : heterostructure type ! H_TYPE = 'SSL1' semiconductor superlattice of type I ! H_TYPE = 'SSL2' semiconductor superlattice of type II ! H_TYPE = 'BILA' bilayer ! H_TYPE = 'MLA1' multilayer with with one layer / unit cell ! H_TYPE = 'MLA2' multilayer with with two layers / unit cell ! ~ ! * EPS_1 : background/layer dielectric constant ! ~ ! * EPS_2 : interlayer dielectric constant ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * UNIT : system unit ! UNIT = 'SIU' international system ! UNIT = 'CGS' CGS system ! UNIT = 'ATU' atomic units ! ! * UNIK : K unit ! UNIK = 'SI' international system ! UNIK = 'AU' atomic units ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * SC_TYPE : type of screeening ! SC_TYPE = 'NO' no screening ! SC_TYPE = 'DH' Debye-Hückel ! SC_TYPE = 'KL' Kleinman ! SC_TYPE = 'ST' Streitenberger ! SC_TYPE = 'TF' Thomas-Fermi ! SC_TYPE = 'UI' Utsumi-Ichimaru ! SC_TYPE = 'YT' Yasuhara-Takada ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * PL_TYPE : type of plasma considered ! PL_TYPE = 'OCP' --> one-component plasma (~ electron gas) ! PL_TYPE = 'DCP' --> two-component plasma ! ! * ZION : atomic number of (first) ion ! ! * ZION2 : atomic number of second ion ! ! *=======+=========+=========+=========+=========+===========================* ! * DIELECTRIC FUNCTION : * ! *=======+=========+=========+=========+=========+===========================* ! ! ! * ESTDY : static vs dynamic dielectric function ! STDY = ' STATIC' ! STDY = 'DYNAMIC' ! ! * EPS_T : type of dielcectric function ! EPS_T = 'LONG' longitudinal --> D_FUNCL ! EPS_T = 'TRAN' transverse --> D_FUNCT ! ! * D_FUNC : model of dielectric function : ! ! 1) Static: ! ! ---> longitudinal: ! ! D_FUNCL = 'LRPA' random phase approximation (3D,2D,1D) ! D_FUNCL = 'THFE' Thomas-Fermi approximation (3D,2D,1D) ! ! 2) Dynamic: ! ! ---> transverse: ! ! D_FUNCT = 'RPA1' random phase approximation (3D,2D) ! D_FUNCT = 'RPA2' random phase approximation (3D) ! D_FUNCT = 'LVLA' linearized Vlasov (3D) ! D_FUNCT = 'MER1' Mermin (3D) ! D_FUNCT = 'BLTZ' Boltzmann (3D) ! ! ---> longitudinal: ! ! D_FUNCL = 'ATAS' Atwal-Ashcroft <-- T-dependent ! D_FUNCL = 'BLZ1' Boltzmann ! D_FUNCL = 'BLZ2' damped Boltzmann ! D_FUNCL = 'DACA' Arista-Brandt <-- T-dependent ! D_FUNCL = 'HEAP' Hertel-Appel ! D_FUNCL = 'HAFO' Hartree-Fock ! D_FUNCL = 'HUCO' Hu-O'Connell <-- damping (3D,2D,Q1) ! D_FUNCL = 'HYDR' hydrodynamic <-- damping ! D_FUNCL = 'KLEI' Kleinman <-- T-dependent ! D_FUNCL = 'KLKD' Klimontovich-Kraeft <-- T-dependent ! D_FUNCL = 'KLKN' Klimontovich-Kraeft <-- T-dependent ! D_FUNCL = 'LAND' Landau parameters-based ! D_FUNCL = 'LVL1' linearized Vlasov (weak coupling) <-- T-dependent ! D_FUNCL = 'LVL2' linearized Vlasov (strong coupling) <-- T-dependent ! D_FUNCL = 'MER1' Mermin 1 <-- damping ! D_FUNCL = 'MER2' Mermin 2 <-- T-dependent ! D_FUNCL = 'MSAP' mean spherical approximation ! D_FUNCL = 'NEVA' Nevanlinna <-- T-dependent ! D_FUNCL = 'PLPO' plasmon pole ! D_FUNCL = 'RDF1' Altshuler et al <-- damping ! D_FUNCL = 'RDF2' Altshuler et al <-- damping ! D_FUNCL = 'RPA1' RPA ! D_FUNCL = 'RPA2' RPA <-- T-dependent ! D_FUNCL = 'RPA3' random phase approximation <-- magnetic field (2D) ! D_FUNCL = 'UTIC' Utsumi-Ichimaru <-- T-dependent ! D_FUNCL = 'VLFP' Vlasov-Fokker-Planck <-- damping ! ! * NEV_TYPE : type of Nevalinna function used (only for D_FUNCL = 'NEVA') ! NEV_TYPE = 'NONE' --> no function ! NEV_TYPE = 'STA1' --> static value h(q) ! NEV_TYPE = 'STA2' --> static value h(q) ! NEV_TYPE = 'CLCO' --> Classical Coulomb OCP ! NEV_TYPE = 'AMTA' --> Adamjan-Meyer-Tkachenko ! NEV_TYPE = 'PEEL' --> Perel'-Eliashberg function ! NEV_TYPE = 'PE76' --> Perel'-Eliashberg by Arkhipov et al ! ! ~ ! ! * I_T : way to incorporate temperature dependence ! I_T = 0 --> no temperature (T = 0) ! I_T = 1 --> analytical models used ! I_T = 2 --> temperature convolution ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * PL_DISP : method used to compute the plasmon dispersion (3D real case) ! PL_DISP = 'HYDRODY' hydrodynamic model ! PL_DISP = 'RPA_MOD' RPA model ! PL_DISP = 'TWA_MOD' Toigo-Woodruff model ! PL_DISP = 'GOA_MOD' Gorobchenko model ! PL_DISP = 'HUBBARD' Hubbard model ! PL_DISP = 'ELASTIC' elastic model ! PL_DISP = 'SGBBN_M' SGBBN model ! PL_DISP = 'UTI_MOD' Utsumi-Ichimaru model ! * PL_DISP : method used to compute the plasmon dispersion (2D real case) ! PL_DISP = 'HYDRODY' hydrodynamic model ! PL_DISP = 'RPA_MOD' RPA model ! * PL_DISP : method used to compute the plasmon dispersion (1D real case) ! PL_DISP = 'HYDRODY' hydrodynamic model ! PL_DISP = 'RPA_MOD' RPA model ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * GSTDY : static vs dynamic local-field corrections ! GSTDY = ' STATIC' --> GQ_TYPE ! GSTDY = 'DYNAMIC' --> GQO_TYPE ! ! * GQ_TYPE : local-field correction type (3D) static ! GQ_TYPE = 'NONE' no local field correction ! GQ_TYPE = 'ALDA' adiabatic local density ! GQ_TYPE = 'ALFL' Alvarellos-Flores ! GQ_TYPE = 'BEBR' Bedell-Brown ! GQ_TYPE = 'CDOP' TDDFT Corradini et al correction ! GQ_TYPE = 'GEV2' Geldart-Vosko 2 ! GQ_TYPE = 'GEVO' Geldart-Vosko correction ! GQ_TYPE = 'GOCA' Gold-Calmels ! temperature-dep. --> GQ_TYPE = 'HNCA' hypernetted chain ! GQ_TYPE = 'HORA' Holas-Rahman ! GQ_TYPE = 'HUBB' Hubbard correction (only exchange) ! GQ_TYPE = 'ICUT' Ichimaru-Utsumi correction ! GQ_TYPE = 'IKPA' Iwamoto-Krotscheck-Pines ! GQ_TYPE = 'IWA1' Iwamoto G_{-1} ! GQ_TYPE = 'IWA2' Iwamoto G_{3} approx. ! temperature-dep. --> GQ_TYPE = 'IWA3' Iwamoto G_{-1} ! GQ_TYPE = 'IWA4' Iwamoto G_{3} exact ! GQ_TYPE = 'JGDG' Jung-Garcia-Gonzalez-Dobson-Godby ! GQ_TYPE = 'KLLA' Kleinman-Langreth correction ! GQ_TYPE = 'LDAC' LDA correction ! GQ_TYPE = 'MCSC' Moroni-Ceperley-Senatore correction ! GQ_TYPE = 'NAGY' Nagy correction ! GQ_TYPE = 'PAVA' Pavas-Vashishta correction ! GQ_TYPE = 'PGGA' Petersilka-Gossmann-Gross ! GQ_TYPE = 'RICE' Rice correction ! GQ_TYPE = 'SHAW' Shaw correction ! GQ_TYPE = 'SLAT' Slater correction ! GQ_TYPE = 'STLS' Singwi et al correction ! temperature-dep. --> GQ_TYPE = 'TKAC' Tkachenko correction ! GQ_TYPE = 'TRMA' Tripathy-Mandal ! GQ_TYPE = 'VASI' Vashishta-Singwi correction ! GQ_TYPE = 'UTI1' Utsumi-Ichimaru correction (only exchange) ! ! * GQ_TYPE : local-field correction type (2D) static ! GQ_TYPE = 'NONE' no local field correction ! GQ_TYPE = 'BUTO' Bulutay-Tomak ! GQ_TYPE = 'DPGT' Davoudi-Giuliani-Giuliani-Tosi ! GQ_TYPE = 'GOCA' Gold-Calmels ! GQ_TYPE = 'HUBB' Hubbard correction (only exchange) ! GQ_TYPE = 'IWA1' Iwamoto G_{-1} ! GQ_TYPE = 'IWA2' Iwamoto G_{3} ! GQ_TYPE = 'SAIC' Sato-Ichimaru correction ! ! * GQ_TYPE : local-field correction type (1D) static ! GQ_TYPE = 'NONE' no local field correction ! GQ_TYPE = 'GOCA' Gold-Calmels ! GQ_TYPE = 'HUBB' Hubbard correction (only exchange) ! ! * IQ_TYPE : type of approximation for I(q) ! IQ_TYPE = 'GKM' Gorobchenko-Kohn-Maksimov ! IQ_TYPE = 'HKA' Hong-Kim ! IQ_TYPE = 'IKP' Iwamoto-Krotscheck-Pines parametrization ! IQ_TYPE = 'KU1' Kugler 1 ! IQ_TYPE = 'KU2' Kugler 1 ! ! ~ ! ! * LANDAU : model chosen for the calculation of the Landau parameters (3D) ! LANDAU = 'NONE' Landau's theory not used ! LANDAU = 'CHEN' Chen's approach ! LANDAU = 'RASC' Rayleigh-Schrödinger expansion ! LANDAU = 'ANBR' Anderson-Brinkman model ! LANDAU = 'GUTZ' Gutzwiller model ! LANDAU = 'IWPI' Iwamoto-Pines model (hard-sphere) ! LANDAU = 'GCYO' Giuliani-Vignale parametrization of ! Yasuhara-Ousaka approach ! LANDAU = 'SBOH' slave-boson one-band Hubbard model ! ! * LANDAU : model chosen for the calculation of the Landau parameters (2D) ! LANDAU = 'NONE' Landau's theory not used ! LANDAU = 'ERZA' Engelbrecht-Randeria-Zhang approach ! LANDAU = 'GVYO' Giuliani-Vignale parametrization of ! Yasuhara-Ousaka approach ! LANDAU = 'KCMP' Kwoon-Ceperley-Martin parametrization ! * GQO_TYPE : local-field correction type (3D) ! GQO_TYPE = 'NONE' no local field correction ! GQO_TYPE = 'ALFL' Alvarellos-Flores correction ! GQO_TYPE = 'BACA' Barriga-Carrasco correction ! GQO_TYPE = 'BBSA' Bachlechner-Böhm-Schinner ! GQO_TYPE = 'COPI' Constantin-Pitarke ! GQO_TYPE = 'DABR' Dabrowski ! GQO_TYPE = 'FWRA' Forstmann-Wierling-Röpke ! GQO_TYPE = 'HOK1' Hong-Kim correction ! GQO_TYPE = 'HOK2' Hong-Kim correction ! GQO_TYPE = 'JEWS' Jewsbury approximation ! GQO_TYPE = 'KUG1' Kugler q --> 0 approximation ! GQO_TYPE = 'KUG2' Kugler approximation ! GQO_TYPE = 'MDGA' Mithen-Daligault-Gregori ! GQO_TYPE = 'NLGA' Nagy-Laszlo-Giber approximation ! GQO_TYPE = 'RIA1' Richardson-Ashcroft G_s ! GQO_TYPE = 'RIA2' Richardson-Ashcroft G_n ! GQO_TYPE = 'RIA3' Richardson-Ashcroft G_a ! GQO_TYPE = 'SHMU' Shah-Mukhopadhyay ! GQO_TYPE = 'TOWO' Toigo-Woodruff ! GQO_TYPE = 'UTI2' Utsumi-Ichimaru approximation ! GQO_TYPE = 'VISC' viscosity approximation ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * DAMPING : type of damping used ! DAMPING = 'NONE' no damping ! DAMPING = 'LFTM' lifetime ! DAMPING = 'RELA' relaxation time ! DAMPING = 'DECA' decay rate ! DAMPING = 'DIFF' diffusion coefficient ! DAMPING = 'VISC' viscosity ! ! * LT_TYPE : approximation used for lifetime (3D) ! LT_TYPE = 'DAVI' Davies formula ! LT_TYPE = 'GALI' Galitskii formula ! LT_TYPE = 'GIQU' Giuliani-Quinn formula ! LT_TYPE = 'GIVI' Giuliani-Vignale formula ! LT_TYPE = 'INPE' Inogamov-Petrov formula ! LT_TYPE = 'LUBR' Lugovskoy-Bray formula ! LT_TYPE = 'NAEC' Nagy-Echenique formula ! LT_TYPE = 'QIVI' Qian-Vignale formula ! LT_TYPE = 'QUFE' Quinn-Ferrell formula ! ! * LT_TYPE : approximation used for lifetime (2D) ! LT_TYPE = 'GIQ1' Giuliani-Quinn formula for e-h loss ! LT_TYPE = 'GIQ2' Giuliani-Quinn formula for plasmon loss ! LT_TYPE = 'GIVI' Giuliani-Vignale formula ! LT_TYPE = 'HAWR' Hawrylak formula ! LT_TYPE = 'MELA' Menashe-Laikhtman formula ! LT_TYPE = 'QIVI' Qian-Vignale formula ! ! * RT_TYPE : relaxation time ! RT_TYPE = ' NO' --> no relaxation time ! RT_TYPE = 'E-E' --> electron-electron interaction ! RT_TYPE = 'E-P' --> electron-phonon interaction ! RT_TYPE = 'E-I' --> electron-phonon impurity ! RT_TYPE = 'ALL' --> all three taken into account ! ! ~ ! ! * DR_TYPE : decay rate in 3D ! DR_TYPE = 'UTIC' --> Utsumi-Ichimaru approximation ! DR_TYPE = 'VLAS' --> Vlasov approximation ! ! * DC_TYPE : diffusion coefficient in 3D ! DC_TYPE = 'ASHO' --> Ashurst-Hoover ! ! * VI_TYPE : viscosity in 3D ! VI_TYPE = 'AMPP' Angilella et al hard-sphere fluid --> T-dependent ! VI_TYPE = 'DRBA' Daligault-Rasmussen-Baalrud (plasmas) --> T-dependent ! VI_TYPE = 'KHRA' Khrapak for Yukawa fluid --> T-dependent ! VI_TYPE = 'LHPO' Longuet-Higgins-Pope --> T-dependent ! VI_TYPE = 'SCHA' Schäfer --> T-dependent ! VI_TYPE = 'SCHD' Schäfer (dynamic) --> T-dependent ! VI_TYPE = 'SHTE' Shternin --> T-dependent ! VI_TYPE = 'STEI' Steinberg low-temperature --> T-dependent ! ! * VI_TYPE : viscosity in 2D ! VI_TYPE = 'SCHA' Schäfer --> T-dependent ! graphene <-- VI_TYPE = 'KISC' Kiselev-Schmalian (dynamic) --> T-dependent ! graphene <-- VI_TYPE = 'MSFA' Müller-Schmalian-Fritz --> T-dependent ! ! ~ ! ! * EE_TYPE : e-e relaxation time in 3D ! RT_TYPE = 'ALAR' --> Al'tshuler-Aronov (e-e + impurities) ! RT_TYPE = 'BACA' --> Barriga-Carrasco approximation (e-e) ! RT_TYPE = 'FSTB' --> Fann et al approximation (e-e) ! RT_TYPE = 'QIVI' --> Qian-Vignale (e-e) ! RT_TYPE = 'RASM' --> Rammer-Smith (e-e) ! RT_TYPE = 'UTIC' --> Utsumi-Ichimaru approximation (e-e) ! RT_TYPE = 'TAIC' --> Tanaka-Ichimaru approximation (e-e) ! ! ! * EE_TYPE : relaxation time in 2D ! EE_TYPE = 'FUAB' --> Fukuyama-Abrahams (disordered metals) ! graphene <-- EE_TYPE = 'LUFO' --> Lucas-Fong (e-e) ! EE_TYPE = 'QIVI' --> Qian-Vignale (e-e) ! EE_TYPE = 'RASM' --> Rammer-Smith (e-e) ! heterostructures <-- EE_TYPE = 'REWI' --> Reizer-Wilkins (e-e) ! EI_TYPE = 'SHAS' --> Sharma-Ashraf (e-e + impurities) ! EE_TYPE = 'ZHDA' --> Zhang-Das Sarma (e-e) ! ! * EE_TYPE : relaxation time in 1D ! EI_TYPE = 'SHAS' --> Sharma-Ashraf (e-e + impurities) ! ! * EP_TYPE : e-phonon relaxation time in 3D ! EP_TYPE = 'STEL' --> Steinberg low-temperature ! EP_TYPE = 'STEH' --> Steinberg High-temperature ! ! * EI_TYPE : e-impurit relaxation time in 3D ! EI_TYPE = 'HEAP' --> Hertel-Appel approximation ! ! ~ ! ! * IP_TYPE : ion plasma relaxation time in 3D ! IP_TYPE = 'SEMO' --> Selchow-Morawetz approximation ! IP_TYPE = 'SPIT' --> Spitzer approximation ! ! * PD_TYPE : method used to compute the plasmon damping (3D) ! PD_TYPE = 'NONE' --> no plasmon damping ! PD_TYPE = 'CALL' --> Callen approximation ! PD_TYPE = 'DGKA' --> DuBois-Gilinsky-Kivelson approximation ! PD_TYPE = 'FEWA' --> Fetter and Walecka approximation ! PD_TYPE = 'JEWS' --> Jewsbury approximation ! PD_TYPE = 'LITI' --> Giuliani-Quinn lifetime approximation ! PD_TYPE = 'MOPE' --> Molinari-Peerani approximation ! PD_TYPE = 'NPSA' --> Ninham-Powel-Swanson approximation ! PD_TYPE = 'SGAA' --> Segui-Gervasoni-Arista approximation ! ! ~ ! ! * QD_TYPE : method used to compute q-dependent relaxation time ! QD_TYPE = 'NONE' --> no q-dependence ! QD_TYPE = 'GAUS' --> Gaussian ! QD_TYPE = 'LORE' --> Lorentzian ! ! * ZETA : Value of Tanaka-Ichimaru parameter ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * INT_POT : type of interaction potential (3D) ! INT_POT = 'COULO' Coulomb interaction ! INT_POT= 'YUKAW' Yukawa interaction ! INT_POT= 'RPAPO' RPA interaction ! INT_POT = 'OVER1' Overhauser interaction ! INT_POT = 'OVER2' modified Overhauser interaction ! INT_POT = 'DEUTS' Deutsch interaction ! INT_POT = 'PHOLE' particle-hole interaction ! INT_POT = 'KELBG' Kelbg interaction ! ! * S : ! ! * EPS : ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * EK : electron kinetic energy (eV) ! * EP_C : electron-phonon coupling ! * DEBYE_T : material Debye temperature ! ! ~ ! ! * NA : number of atoms per unit volume ! * MA : mass of the atoms ! * RA : radius of the atoms ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * NI : impurity concentration ! * EI_C : strength of impurity scattering ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * CF_TYPE : type of classical fluid calculation --> 3D ! CF_TYPE = 'SHS' smooth hard spheres ! CF_TYPE = 'RH1' rough hard spheres (Pidduck) ! CF_TYPE = 'RH2' rough hard spheres (Condiff-Lu-Dahler) ! CF_TYPE = 'RH3' rough hard spheres (McCoy-Sandler-Dahler) ! CF_TYPE = 'DCE' dilute Chapman-Enskog ! CF_TYPE = 'HCE' heavy (i.e. dense) Chapman-Enskog ! CF_TYPE = 'LJF' Lennard-Jones fluid ! CF_TYPE = 'DHD' dense hard disks --> 2D ! * PF_TYPE : type of packing fraction --> 2D ! PF_TYPE = 'HDM' --> hard disk model ! ! --> 3D ! PF_TYPE = 'HSM' --> hard sphere model ! PF_TYPE = 'RCP' --> random closed-packed ! PF_TYPE = 'FCC' --> FCC closed-packed ! PF_TYPE = 'FRE' --> freezing ! PF_TYPE = 'MEL' --> melting ! ! * SL_TYPE : type of scattering length calculation ! SL_TYPE = 'HSP' --> hard sphere potential ! SL_TYPE = 'ASW' --> attractive square well (without bound state) ! SL_TYPE = 'RSW' --> repulsive square well ! SL_TYPE = 'DSP' --> delta-shell potential ! SL_TYPE = 'AYP' --> attractive Yukawa potential ! SL_TYPE = 'CCO' --> Coulomb cut-off potential ! SL_TYPE = 'HUL' --> Hulthén potential ! ! *=======+=========+=========+=========+=========+===========================* ! * STRUCTURE FACTOR : * ! *=======+=========+=========+=========+=========+===========================* ! ! ! * SSTDY : static vs dynamic local-field corrections ! SSTDY = ' STATIC' --> SQ_TYPE ! SSTDY = 'DYNAMIC' --> SQO_TYPE ! ! * SQ_TYPE : structure factor approximation (3D) --> static ! SQ_TYPE = 'DEH' Debye-Hückel approximation ! SQ_TYPE = 'GEA' generalized approximation ! SQ_TYPE = 'GOR' Gorobchenko approximation ! SQ_TYPE = 'GR2' computed from g(r) (GR_TO_SQ.f code) ! SQ_TYPE = 'GSB' Gori-Giorgi-Sacchetti-Bachelet approximation ! SQ_TYPE = 'HFA' Hartree-Fock approximation (only exchange) ! SQ_TYPE = 'HUB' Hubbard approximation ! SQ_TYPE = 'ICH' Ichimaru approximation ! SQ_TYPE = 'MSA' mean spherical approximation ! SQ_TYPE = 'PKA' Pietiläinen-Kallio ! SQ_TYPE = 'RPA' RPA approximation ! SQ_TYPE = 'SHA' Shaw approximation ! SQ_TYPE = 'SIN' Singh ! SQ_TYPE = 'SPA' Singh-Pathak ! SQ_TYPE = 'TWA' Toigo-Woodruff approximation !! ! * SQO_TYPE : structure factor approximation (3D) --> dynamic ! SQO_TYPE = 'ABA' Arista-Brandt approximation ! SQO_TYPE = 'HFA' Hartree-Fock approximation ! SQO_TYPE = 'HYD' hyrodynamic approximation ! SQO_TYPE = 'IGA' ideal gas approximation ! SQO_TYPE = 'ITA' Ichimaru-Tanaka approximation ! SQO_TYPE = 'MFA' Hansen-McDonald-Pollock approximation ! SQO_TYPE = 'NIC' Nakano-Ichimaru approximation ! SQO_TYPE = 'UTI' Utsumi-Ichimaru approximation (3D) ! SQO_TYPE = 'VLA' linearized Vlasov approximation ! ! *=======+=========+=========+=========+=========+===========================* ! * PAIR CORRELATION FUNCTION : * ! *=======+=========+=========+=========+=========+===========================* ! ! * GR_TYPE : pair correlation function approximation g(r) (3D) ! GR_TYPE = 'CDF' from chain diagram formula of PDF (long distance) ! GR_TYPE = 'DHA' Debye-Hückel approximation ! GR_TYPE = 'DWA' DeWitt approximation ! GR_TYPE = 'FBA' Frieman-Book approximation ! GR_TYPE = 'HFA' Hartree-Fock approximation (only exchange) ! GR_TYPE = 'HUB' Hubbard approximation ! GR_TYPE = 'LLA' Lee-Long approximation ! GR_TYPE = 'ORB' Ortiz-Ballone approximation ! GR_TYPE = 'PDF' from pair distribution function ! GR_TYPE = 'SHA' Shaw approximation ! GR_TYPE = 'SQ2' computed from S(q) (SQ_TO_GR.f code) ! GR_TYPE = 'WIG' Wigner approximation ! ! * GR0_MODE : g(0) (3D) ! GR0_MODE = 'CAGO' --> Calmels-Gold ! GR0_MODE = 'DPGT' --> Davoudi-Polini-Giuliani-Tosi ! GR0_MODE = 'HASA' --> Holas-Aravind-Singwi (small r_s) ! GR0_MODE = 'ICHI' --> Ichimaru ! GR0_MODE = 'KIMB' --> Kimball ! GR0_MODE = 'OVE1' --> Overhauser 1 ! GR0_MODE = 'OVE2' --> Overhauser 2 ! GR0_MODE = 'QIAN' --> Qian ! * GR0_MODE : g(0) (2D) ! GR0_MODE = 'CAGO' --> Calmels-Gold ! GR0_MODE = 'HAFO' --> Hartree-Fock ! GR0_MODE = 'MOMA' --> Moreno-Marinescu ! GR0_MODE = 'NSOA' --> Nagano-Singwi-Ohnishi ! GR0_MODE = 'QIAN' --> Qian ! ! *=======+=========+=========+=========+=========+===========================* ! * PAIR DISTRIBUTION FUNCTION : * ! *=======+=========+=========+=========+=========+===========================* ! ! * RH_TYPE : pair distribution function approximation (3D) ! RH_TYPE = 'CDI' chain diagram improved ! RH_TYPE = 'CEG' classical electron gas ! RH_TYPE = 'DEB' Debye electron gas ! RH_TYPE = 'FUA' correct to order 2 in epsilon ! RH_TYPE = 'SDC' short-distance correlations ! RH_TYPE = 'WDA' watermelon diagrams summed ! *=======+=========+=========+=========+=========+============================* * ENERGY CALCULATIONS : * *=======+=========+=========+=========+=========+============================* ! ! * EC_TYPE : type of correlation energy functional (3D) ! EC_TYPE = 'GEBR_W' --> Gell-Mann and Brueckner ! EC_TYPE = 'CAMA_W' --> Carr and Maradudin ! EC_TYPE = 'EHTY_S' --> Endo-Horiuchi-Takada-Yasuhara ! EC_TYPE = 'HELU_W' --> Hedin and Lundqvist ! EC_TYPE = 'VBHE_W' --> von Barth and Hedin ! EC_TYPE = 'PEZU_W' --> Perdew and Zunger ! EC_TYPE = 'WIGN_S' --> Wigner ! EC_TYPE = 'NOPI_S' --> Nozières and Pines ! EC_TYPE = 'LIRO_S' --> Lindgren and Rosen ! EC_TYPE = 'PEZU_S' --> Perdew and Zunger ! EC_TYPE = 'REHI_S' --> Rebei and Hitchon ! EC_TYPE = 'GGSB_G' --> Gori-Giorgi-Sacchetti-Bachelet ! EC_TYPE = 'PRKO_G' --> Proynov and Kong ! EC_TYPE = 'VWNU_G' --> Vosko, Wilk and Nusair ! EC_TYPE = 'PEWA_G' --> Perdew and Wang ! EC_TYPE = 'HUBB_G' --> Hubbard ! EC_TYPE = 'CHAC_G' --> Chachiyo ! EC_TYPE = 'ISKO_T' --> Isihara and Kojima ! * EC_TYPE : type of correlation energy functional (2D) ! EC_TYPE = 'TACE_G' --> Tanatar-Ceperley ! EC_TYPE = 'CPPA_G' --> Seidl-Perdew_Levy ! EC_TYPE = 'AMGB_G' --> Attaccalite-Moroni-Gori-Giorgi-Bachelet ! EC_TYPE = 'SEID_G' --> Seidl ! EC_TYPE = 'LOOS_W' --> Loos ! EC_TYPE = 'WIGN_S' --> Wigner ! EC_TYPE = 'ISTO_T' --> Isihara-Toyoda ! * EC_TYPE : type of correlation energy functional (1D) ! EC_TYPE = 'LOOS_W' --> Loos ! EC_TYPE = 'WIGN_S' --> Wigner ! ! ! * FXC_TYPE : type of XC free energy functional --> 3D ! FXC_TYPE = 'NO' --> None ! FXC_TYPE = 'EB' --> Ebeling et al ! FXC_TYPE = 'IC' --> Ichimaru et al ! FXC_TYPE = 'KS' --> Karasiev et al ! FXC_TYPE = 'VS' --> Vashishta and Singwi ! FXC_TYPE = 'PD' --> Perrot and Dharma-Wardana ! FXC_TYPE = 'EK' --> Ebeling-Kraeft-Kremp-Röpke ! * EXC_TYPE : type of exchange-correlation energy functional --> 3D ! EXC_TYPE = 'NO' --> None ! EXC_TYPE = 'GT' --> Goedeker-Tetter-Hutter ! EXC_TYPE = 'ST' --> ! EXC_TYPE = 'BD' --> Brown-DuBois-Holzmann-Ceperley ! ! ~ ! ! *=======+=========+=========+=========+=========+============================* * SPIN POLARIZATION : * *=======+=========+=========+=========+=========+============================* ! ! * IMODE : choice of spin parameters ! IMODE = 1 : no spin polarization ! IMODE = 2 : fully spin-polarized ! ! * XI : spin polarization : (n+ - n-) / n ! ! *=======+=========+=========+=========+=========+===========================* ! * THERMODYNAMIC PROPERTIES : * ! *=======+=========+=========+=========+=========+===========================* ! ! * TH_PROP : type of calculation --> thermodynamic properties ! TH_PROP = 'CLAS' : classical approximation ! TH_PROP = 'QUAN' : quantum approximation ! ! * GP_TYPE : grand partition function type (3D) ! GP_TYPE = 'IK0' Isihara-Kojima formulation ! GP_TYPE = 'RH0' Rebei-Hitchon formulation ! GP_TYPE = 'IKM' Isihara-Kojima with magnetic field ! ! * GP_TYPE : grand partition function type (2D) ! GP_TYPE = 'I20' Isihara-Kojima formulation ! GP_TYPE = 'I2M' Isihara-Kojima with magnetic field ! ! *=======+=========+=========+=========+=========+===========================* ! * INCOMING ION BEAM : * ! *=======+=========+=========+=========+=========+===========================* ! ! * Z_BEAM : charge of ions in incoming beam ! * EK_BEAM : kinetic energy of incoming beam ions (eV) ! ! *=======+=========+=========+=========+=========+===========================* ! * OUTPUT CALCULATIONS : * ! *=======+=========+=========+=========+=========+===========================* ! ! * I_DF : switch for dielectric function printing ! I_DF = 0 : dielectric function not printed ! I_DF = 1 : dielectric function printed in file 'diel_func.dat' ! ! * I_PZ : switch for polarization function printing ! I_PZ = 0 : polarization function not printed ! I_PZ = 1 : polarization function printed in file 'pola_func.dat' ! ! * I_SU : switch for susceptibility function printing ! I_SU = 0 : susceptibility function not printed ! I_SU = 1 : susceptibility function printed in file 'susc_func.dat' ! ! * I_CD : switch for electrical conductivity printing ! I_CD = 0 : electrical conductivity not printed ! I_CD = 1 : electrical conductivity printed in file 'cond_func.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_PD : switch for plasmon dispersion printing ! I_PD = 0 : plasmon dispersion not calculated ! I_PD = 1 : plasmon dispersion printed in file 'plas_disp.dat' ! ! * I_EH : switch for electron-hole dispersion printing ! I_EH = 0 : electron-hole dispersion not calculated ! I_EH = 1 : electron-hole dispersion printed in file 'elec_hole.dat' ! ! * I_E2 : switch for two-electron-hole dispersion printing ! I_E2 = 0 : two-electron-hole dispersion not calculated ! I_E2 = 1 : two-electron-hole dispersion printed in file 'elec_hol2.dat' ! ! * I_CK : switch for k-space e-e interaction potential printing ! I_CK = 0 : potential not calculated ! I_CK = 1 : potential printed in file 'int_pot_k.dat' ! ! * I_CR : switch for real-space e-e interaction potential printing ! I_CR = 0 : potential not calculated ! I_CR = 1 : potential printed in file 'int_pot_r.dat' ! ! * I_SA : switch for scattering amplitude printing ! I_SA = 0 : scattering amplitude not calculated ! I_SA = 1 : scattering amplitude printed in file 'scat_ampl.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_LF : switch for local-field corrections G(q,omega) printing ! I_LF = 0 : local-field corrections not calculated ! I_LF = 1 : local-field corrections printed in file 'loca_fiel.dat' ! ! * I_IQ : switch for G(q,inf) printing ! I_IQ = 0 : G(q,inf) not calculated ! I_IQ = 1 : G(q,inf) printed in file 'ginf_fiel.dat' ! ! * I_SF : switch for structure factor S(q,omega) printing ! I_SF = 0 : structure factor not calculated ! I_SF = 1 : structure factor printed in file 'stru_fact.dat' ! ! * I_PC : switch for pair correlation function g(r) printing ! I_PC = 0 : pair correlation function not calculated ! I_PC = 1 : pair correlation function printed in file 'pair_corr.dat' ! ! ~ ! ! * I_P2 : switch for pair distribution rho2(r) printing ! I_P2 = 0 : pair distribution function not calculated ! I_P2 = 1 : pair distribution function printed in file 'pair_dist.dat' ! ! * I_VX : switch for vertex function Gamma(q,omega) printing ! I_VX = 0 : vertex function not calculated ! I_VX = 1 : vertex function printed in file 'vertex_fu.dat' ! ! * I_DC : switch for plasmon damping coefficient Im[eps]/q^2 printing ! I_DC = 0 : plasmon damping not calculated ! I_DC = 1 : plasmon damping printed in file 'plas_damp.dat' ! ! * I_MD : switch for momentum distribution printing ! I_MD = 0 : momentum distribution not calculated ! I_MD = 1 : momentum distribution printed in file 'mome_dist.dat' ! ! ~ ! ! * I_LD : switch for Landau parameters printing ! I_LD = 0 : Landau parameters not calculated ! I_LD = 1 : Landau parameters printed in file 'landau_pa.dat' ! ! * I_DP : switch for damping printing ! I_DP = 0 : damping not calculated ! I_DP = 1 : damping printed in file 'damp_file.dat' ! ! * I_LT : switch for plasmon lifetime printing ! I_LT = 0 : plasmon lifetime not calculated ! I_LT = 1 : plasmon lifetime printed in file 'life_time.dat' ! ! * I_BR : switch for plasmon broadening printing ! I_BR = 0 : plasmon broadening not calculated ! I_BR = 1 : plasmon broadening printed in file 'broadenin.dat' ! ! ~ ! ! * I_PE : switch for plasmon energy printing ! I_PE = 0 : plasmon energy not calculated ! I_PE = 1 : plasmon energy printed in file 'plas_ener.dat' ! ! * I_QC : switch for plasmon q-bounds printing ! I_QC = 0 : plasmon q-bounds not calculated ! I_QC = 1 : plasmon q-bounds printed in file 'qc_bounds.dat' ! ! * I_RL : switch for relaxation time printing ! I_RL = 0 : relaxation time not calculated ! I_RL = 1 : relaxation time printed in file 'rela_time.dat' ! ! * I_TF : switch for Thomas-Fermi wave vector printing ! I_TF = 0 : Thomas-Fermi wave vector not calculated ! I_TF = 1 : Thomas-Fermi wave vector printed in file 'thomas-fe.dat' ! ! ~ ! ! * I_DY : switch for Debye wave vector printing ! I_DY = 0 : Debye wave vector not calculated ! I_DY = 1 : Debye wave vector printed in file 'debye_wav.dat' ! ! * I_ME : switch for moments of epsilon(q,omega) printing ! I_ME = 0 : moments of epsilon not calculated ! I_ME = 1 : moments of epsilon printed in file 'moments_e.dat' ! ! * I_MS : switch for moments of S(q,omega) printing ! I_MS = 0 : moments of structure factor not calculated ! I_MS = 1 : moments of structure factor printed in file 'moments_s.dat' ! ! * I_ML : switch for moments of loss function printing ! I_ML = 0 : moments of loss function not calculated ! I_ML = 1 : moments of loss function printed in file 'moments_l.dat' ! ! ~ ! ! * I_MC : switch for moments of conductivity printing ! I_MC = 0 : moments of conductivity not calculated ! I_MC = 1 : moments of conductivity printed in file 'moments_c.dat' ! ! * I_DE : switch for derivative of Re[ dielectric function ] printing ! I_DE = 0 : derivative not calculated ! I_DE = 1 : derivative printed in file 'deri_epsi.dat' ! ! * I_ZE : switch for Re[ dielectric function ] = 0 printing ! I_ZE = 0 : function not calculated ! I_ZE = 1 : function printed in file 'ree0_file.dat' ! ! * I_SR : switch for sum rules for epsilon printing ! I_SR = 0 : sum rules not calculated ! I_ST = 1 : sum rules printed in file 'sum_rules.dat' ! ! ~ ! ! * I_CW : switch for confinement wave function printing ! I_CW = 0 : confinement wave function not calculated ! I_CW = 1 : confinement wave function printed in file 'confin_wf.dat' ! ! * I_CF : switch for confinement potential printing ! I_CF = 0 : confinement potential not calculated ! I_CF = 1 : confinement potential printed in file 'confin_pt.dat' ! ! * I_EM : switch for effective mass printing ! I_EM = 0 : effective mass not calculated ! I_EM = 1 : effective mass printed in file 'effe_mass.dat' ! ! * I_MF : switch for mean free path printing ! I_MF = 0 : mean free path not calculated ! I_MF = 1 : mean free path printed in file 'mean_path.dat' ! ! ~ ! ! * I_SP : switch for spectral function printing ! I_SP = 0 : spectral function not calculated ! I_SP = 1 : spectral function printed in file 'spec_func.dat' ! ! * I_SE : switch for self-energy printing ! I_SE = 0 : self-energy not calculated ! I_SE = 1 : self-energy printed in file 'self_ener.dat' ! ! * I_NV : switch for Nevanlinaa function printing ! I_NV = 0 : Nevanlinaa function not calculated ! I_NV = 1 : Nevanlinaa function printed in file 'nevanlina.dat' ! ! * I_ES : switch for Eliashberg function printing ! I_ES = 0 : Eliashberg function not calculated ! I_ES = 1 : Eliashberg function printed in file 'elia_func.dat' ! ! ~ ! ! * I_GR : switch for Grüneisen parameter printing ! I_GR = 0 : Grüneisen parameter not calculated ! I_GR = 1 : Grüneisen parameter printed in file 'grune_par.dat' ! ! * I_FD : switch for Fermi-Dirac distribution printing ! I_FD = 0 : Fermi-Dirac distribution not calculated ! I_FD = 1 : Fermi-Dirac distribution printed in file 'fermi_dir.dat' ! ! * I_BE : switch for Bose-Einstein distribution printing ! I_BE = 0 : Bose-Einstein distribution not calculated ! I_BE = 1 : Bose-Einstein distribution printed in file 'bose_eins.dat' ! ! * I_MX : switch for Maxwell distribution printing ! I_MX = 0 : Maxwell distribution not calculated ! I_MX = 1 : Maxwell distribution printed in file 'maxwell_d.dat' ! ! ~ ! ! * I_SC : switch for scale parameters printing ! I_SC = 0 : scale parameters not calculated ! I_SC = 1 : scale parameters printed in file 'scale_par.dat' ! ! * I_DS : switch for density of states printing ! I_DS = 0 : density of states not calculated ! I_DS = 1 : density of states printed in file 'dens_stat.dat' ! ! * I_SB : switch for subband energies printing ! I_SB = 0 : subband energies not calculated ! I_SB = 1 : subband energies printed in file 'subb_ener.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_GP : switch for grand partition function printing ! I_GP = 0 : grand partition function not calculated ! I_GP = 1 : grand partition function printed in file 'gran_part.dat' ! ! * I_PR : switch for electronic pressure printing ! I_PR = 0 : electronic pressure not calculated ! I_PR = 1 : electronic pressure printed in file 'epressure.dat' ! ! * I_CO : switch for compressibility printing ! I_CO = 0 : compressibility not calculated ! I_CO = 1 : compressibility printed in file 'comp_file.dat' ! ! * I_CP : switch for chemical potential printing ! I_CP = 0 : chemical potential not calculated ! I_CP = 1 : chemical potential printed in file 'chem_pote.dat' ! ! ~ ! ! * I_BM : switch for bulk modulus printing ! I_BM = 0 : bulk modulus not calculated ! I_BM = 1 : bulk modulus printed in file 'bulk_modu.dat' ! ! * I_SH : switch for shear modulus printing ! I_SH = 0 : shear modulus not calculated ! I_SH = 1 : shear modulus printed in file 'shear_mod.dat' ! ! * I_S0 : switch for zero sound velocity printing ! I_S0 = 0 : zero sound velocity not calculated ! I_S0 = 1 : zero sound velocity printed in file 'zero_soun.dat' ! ! * I_S1 : switch for first sound velocity printing ! I_S1 = 0 : first sound velocity not calculated ! I_S1 = 1 : first sound velocity printed in file 'firs_soun.dat' ! ! ~ ! ! * I_DT : switch for Debye temperature printing ! I_DT = 0 : Debye temperature not calculated ! I_DT = 1 : Debye temperature printed in file 'Debye_tmp.dat' ! ! * I_PS : switch for Pauli paramagnetic susceptibility printing ! I_PS = 0 : Pauli paramagnetic susceptibility not calculated ! I_PS = 1 : Pauli paramagnetic susceptibility printed in file 'para_susc.dat' ! ! * I_IE : switch for internal energy printing ! I_IE = 0 : internal energy not calculated ! I_IE = 1 : internal energy printed in file 'inter_ene.dat' ! ! * I_EI : switch for excess internal energy printing ! I_EI = 0 : excess internal energy not calculated ! I_EI = 1 : excess internal energy printed in file 'exces_ene.dat' ! ! ~ ! ! * I_FH : switch for Helmholtz free energy printing ! I_FH = 0 : Helmholtz free energy not calculated ! I_FH = 1 : Helmholtz free energy printed in file 'helm_free.dat' ! ! * I_EY : switch for entropy printing ! I_EY = 0 : entropy not calculated ! I_EY = 1 : entropy printed in file 'entropy_f.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_EF : switch for Fermi energy printing ! I_EF = 0 : Fermi energy not calculated ! I_EF = 1 : Fermi energy printed in file 'fermi_ene.dat' ! ! * I_KF : switch for Fermi momentum printing ! I_KF = 0 : Fermi momentum not calculated ! I_KF = 1 : Fermi momentum printed in file 'fermi_vec.dat' ! ! * I_VF : switch for Fermi velocity printing ! I_VF = 0 : Fermi velocity not calculated ! I_VF = 1 : Fermi velocity printed in file 'fermi_vel.dat' ! ! * I_TE : switch for Fermi temperature printing ! I_TE = 0 : Fermi temperature not calculated ! I_TE = 1 : Fermi temperature printed in file 'fermi_tmp.dat' ! ! ~ ! ! * I_DL : switch for density of states at Fermi level printing ! I_DL = 0 subband energies: density of states at Fermi level not calculated ! I_DL = 1 : density of states at Fermi level printed in file 'fermi_dos.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_TW : switch for thermal De Broglie wavelength printing ! I_TW = 0 : thermal De Broglie wavelength not calculated ! I_TW = 1 : thermal De Broglie wavelength printed in file 'thermal_w.dat' ! ! * I_VT : switch for thermal velocity printing ! I_VT = 0 : thermal velocity not calculated ! I_VT = 1 : thermal velocity printed in file 'thermal_v.dat' ! ! * I_TC : switch for thermal conductivity printing ! I_TC = 0 : thermal conductivity not calculated ! I_TC = 1 : thermal conductivity printed in file 'thermal_c.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_EG : switch for ground state energy printing ! I_EG = 0 : ground state energy not calculated ! I_EG = 1 : ground state energy printed in file 'ground_st.dat' ! ! * I_EX : switch for exchange energy printing ! I_EX = 0 : exchange energy not calculated ! I_EX = 1 : exchange energy printed in file 'ex_energy.dat' ! ! * I_XC : switch for exchange correlation energy printing ! I_XC = 0 : exchange correlation energy not calculated ! I_XC = 1 : exchange correlation energy printed in file 'xc_energy.dat' ! ! * I_EC : switch for correlation energy printing ! I_EC = 0 : correlation energy not calculated ! I_EC = 1 : correlation energy printed in file 'corr_ener.dat' ! ! ~ ! ! * I_HF : switch for Hartree-Fock energy printing ! I_HF = 0 : Hartree-Fock energy not calculated ! I_HF = 1 : Hartree-Fock energy printed in file 'hf_energy.dat' ! ! * I_EK : switch for kinetic energy printing ! I_EK = 0 : kinetic energy not calculated ! I_EK = 1 : kinetic energy printed in file 'kine_ener.dat' ! ! * I_EP : switch for potential energy printing ! I_EP = 0 : potential energy not calculated ! I_EP = 1 : potential energy printed in file 'pote_ener.dat ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_VI : switch for shear viscosity printing ! I_VI = 0 : shear viscosity not calculated ! I_VI = 1 : shear viscosity printed in file 'visc_coef.dat' ! ! * I_DI : switch for diffusion coefficient printing ! I_DI = 0 : diffusion coefficient not calculated ! I_DI = 1 : diffusion coefficient printed in file 'diff_coef.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_FP : switch for fluctuation potential calculation ! I_FP = 0 : fluctuation potential not calculated ! I_FP = 1 : fluctuation potential printed in file 'fluct_pot.dat' ! ! * I_EL : switch for loss function calculation ! I_EL = 0 : loss function not calculated ! I_EL = 1 : loss function printed in file 'ener_loss.dat' ! ! * I_PO : switch for stopping power calculation ! I_PO = 0 : stopping power not calculated ! I_PO = 1 : stopping power printed in file 'stop_powe.dat' ! ! * I_RF : switch for refractive index calculation ! I_RF = 0 : refractive index not calculated ! I_RF = 1 : refractive index printed in file 'refrac_in.dat' ! ! ~ ! ! * I_VC : switch for dynamic screened Coulomb potential V(q,omega) calculation ! I_RF = 0 : dynamic screened Coulomb potential not calculated ! I_RF = 1 : dynamic screened Coulomb potential printed in file 'dyna_coul.dat' ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * I_FN : switch for appending the calculation type string ! to the output filename ! I_FN = 0 : standard output filename ! I_FN = 1 : parameter added to filename ! ! * I_WR : switch for writing physical properties into the log file ! I_WR = 0 : does not write ! I_WR = 1 : writes !