****************************************************************************** * MsSpec DIELECTRIC FUNCTION MODULE * ****************************************************************************** *=======+=========+=========+=========+=========+============================* * GENERAL PARAMETERS : * *=======+=========+=========+=========+=========+============================* * (q,omega,r) : * *-------+---------+---------+---------+---------+----------------------------* * 0.010 4.000 1000 Q_MIN,Q_MAX,N_Q * in units of k_F * 0.010 4.000 2000 E_MIN,E_MAX,N_E * in units of E_F * 0.010 4.000 2000 R_MIN,R_MAX,N_R * in units of 1/k_F *-------+---------+---------+---------+---------+----------------------------* * Material's properties : * *-------+---------+---------+---------+---------+----------------------------* * 2.079 1.000 SCHRO 1.000 RS,MSOM,MAT_TYP,EPS_B * *-------+---------+---------+---------+---------+----------------------------* * External fields : * *-------+---------+---------+---------+---------+----------------------------* * 1.00 0.000 0.000 NO T,E,H,FLD * *-------+---------+---------+---------+---------+----------------------------* * System's dimension : * *-------+---------+---------+---------+---------+----------------------------* * 3D DIM * *-------+---------+---------+---------+---------+----------------------------* * Confinement : * *-------+---------+---------+---------+---------+----------------------------* * 0.000 0.000 0.00 NO-CONF R0,L,OM0,CONFIN * *-------+---------+---------+---------+---------+----------------------------* * Multilayer structure : * *-------+---------+---------+---------+---------+----------------------------* * 0.000 0.000 0.00 0.00 DL,D1,N_DEP,N_INV * --- EPS_1 --- * NONE 12.000 12.000 H_TYPE,EPS_1,EPS_2 * EPS_2 *-------+---------+---------+---------+---------+----------------------------* --- EPS_1 --- * Units : * *-------+---------+---------+---------+---------+----------------------------* * SIU SI UNIT,UNIK * *-------+---------+---------+---------+---------+----------------------------* * Screening : * *-------+---------+---------+---------+---------+----------------------------* * NO SC_TYPE * *-------+---------+---------+---------+---------+----------------------------* * Plasma type : * *-------+---------+---------+---------+---------+----------------------------* * OCP 1.000 0.000 PL_TYPE,ZION,ZION2 * *-------+---------+---------+---------+---------+----------------------------* * Calculation type : * *-------+---------+---------+---------+---------+----------------------------* * QUANTUM CAL_TYPE * *=======+=========+=========+=========+=========+============================* * DIELECTRIC FUNCTION : * *=======+=========+=========+=========+=========+============================* * DYNAMIC LONG NEV3 0 ESTDY,EPS_T,D_FUNC,I_T * * STA2 COCO 0.500 0.600 NEV_TYPE,MEM_TYPE,ALPHA,BETA * *-------+---------+---------+---------+---------+----------------------------* * Analytical plasmon dispersion : * *-------+---------+---------+---------+---------+----------------------------* * RP2_MOD PL_DISP * *-------+---------+---------+---------+---------+----------------------------* * Local-field corrections * *-------+---------+---------+---------+---------+----------------------------* * STATIC ICUT IKP GSTDY,GQ_TYPE,IQ_TYPE * * NONE NONE EC EC LANDAU,GQO_TYPE,G0_TYPE,GI_TYPE* *-------+---------+---------+---------+---------+----------------------------* * Damping : * *-------+---------+---------+---------+---------+----------------------------* * RELA NONE EX1 DAMPING,LT_TYPE,RT_TYPE * * NONE EXTE NONE DR_TYPE,DC_TYPE,VI_TYPE * * NONE NONE NONE EE_TYPE,EP_TYPE,EI_TYPE * * NONE NONE LORE 1.250 IP_TYPE,PD_TYPE,QD_TYPE,ZETA * * 0.500 FEMTO 50.00 D_VALUE_1,POWER_1,EK * * 5.000 FEMTO 0.80 D_VALUE_2,POWER_2,PCT * *-------+---------+---------+---------+---------+----------------------------* * Electron-electron interaction : * *-------+---------+---------+---------+---------+----------------------------* * COULO 2.590 470.000 1.500 INT_POT,S,EPS,DELTA * * 1.500 5.000 7 28 RC,ALF,M,N * * 1.000 1.000 1.000 1.000 A1,A2,A3,A4 * *-------+---------+---------+---------+---------+----------------------------* * Electron-phonon interaction : * *-------+---------+---------+---------+---------+----------------------------* * 1500.000 1500.000 EP_C,DEBYE_T * * 12.000 0.000 0.000 NA,MA,RA * *-------+---------+---------+---------+---------+----------------------------* * Electron-impurity interaction : * *-------+---------+---------+---------+---------+----------------------------* * 0.000 0.000 NI,EI_C * *-------+---------+---------+---------+---------+----------------------------* * Classical fluid parameters : * *-------+---------+---------+---------+---------+----------------------------* * SHS HSM HSP CF_TYPE,PF_TYPE,SL_TYPE * *=======+=========+=========+=========+=========+============================* * STRUCTURE FACTOR : * *=======+=========+=========+=========+=========+============================* * DYNAMIC PKA EPS SSTDY,SQ_TYPE,SQO_TYPE * *=======+=========+=========+=========+=========+============================* * PAIR CORRELATION FUNCTION : * *=======+=========+=========+=========+=========+============================* * SHA KIMB GR_TYPE,GR0_MODE * *=======+=========+=========+=========+=========+============================* * PAIR DISTRIBUTION FUNCTION : * *=======+=========+=========+=========+=========+============================* * CEG RH_TYPE * *=======+=========+=========+=========+=========+============================* * SPECTRAL FUNCTION : * *=======+=========+=========+=========+=========+============================* * NAIC SPF_TYPE * *=======+=========+=========+=========+=========+============================* * ENERGY CALCULATIONS : * *=======+=========+=========+=========+=========+============================* * GGSB_G NO NO EC_TYPE,FXC_TYPE,EXC_TYPE * * HEG HEG EX_TYPE,EK_TYPE * *=======+=========+=========+=========+=========+============================* * SPIN POLARIZATION : * *=======+=========+=========+=========+=========+============================* * 1 0.000 IMODE,XI * *=======+=========+=========+=========+=========+============================* * THERMODYNAMIC PROPERTIES : * *=======+=========+=========+=========+=========+============================* * QUAN IK0 TH_PROP,GP_TYPE * *=======+=========+=========+=========+=========+============================* * ELECTRON MEAN FREE PATH : * *=======+=========+=========+=========+=========+============================* * 150.00 200.00 EK_INI,EK_FIN * *=======+=========+=========+=========+=========+============================* * CALCULATION OF MOMENTS : * *=======+=========+=========+=========+=========+============================* * 1 SQO N_M,M_TYPE * *=======+=========+=========+=========+=========+============================* * INCOMING ION BEAM : * *=======+=========+=========+=========+=========+============================* * 1.00 15000.00 Z_BEAM,EK_BEAM * *=======+=========+=========+=========+=========+============================* * OUTPUT CALCULATIONS/PRINTING : * *=======+=========+=========+=========+=========+============================* * 1 0 0 0 I_DF,I_PZ,I_SU,I_CD * *-------+---------+---------+---------+---------+----------------------------* * 1 1 0 0 I_PD,I_EH,I_E2,I_CK * * 0 0 I_CR,I_PK * *-------+---------+---------+---------+---------+----------------------------* * 0 0 0 0 I_LF,I_IQ,I_SF,I_PC * * 0 0 0 0 I_P2,I_VX,I_DC,I_MD * * 0 0 0 0 I_LD,I_DP,I_LT,I_BR * * 0 0 0 0 I_PE,I_QC,I_RL,I_KS * * 0 0 0 0 I_OQ,I_ME,I_MS,I_ML * * 0 0 0 0 I_MC,I_DE,I_ZE,I_SR * * 0 0 0 0 I_CW,I_CF,I_EM,I_MF * * 0 0 0 0 I_SP,I_SE,I_SB,I_ES * * 0 0 0 0 I_GR,I_FD,I_BE,I_MX * * 0 0 0 0 I_SC,I_DS,I_NV,I_MT * *-------+---------+---------+---------+---------+----------------------------* * 0 0 0 0 I_GP,I_PR,I_CO,I_CP * * 0 0 0 0 I_BM,I_SH,I_S0,I_S1 * * 0 0 0 0 I_DT,I_PS,I_IE,I_EI * * 0 0 I_FH,I_EY * *-------+---------+---------+---------+---------+----------------------------* * 1 1 1 1 I_EF,I_KF,I_VF,I_TE * * 1 I_DL * *-------+---------+---------+---------+---------+----------------------------* * 0 0 0 I_TW,I_VT,I_TC * *-------+---------+---------+---------+---------+----------------------------* * 0 0 0 0 I_EG,I_EX,I_XC,I_EC * * 0 0 0 I_HF,I_EK,I_EP * *-------+---------+---------+---------+---------+----------------------------* * 0 0 I_VI,I_DI * *-------+---------+---------+---------+---------+----------------------------* * 0 0 0 0 I_FP,I_EL,I_PO,I_RF * * 0 I_VC * *-------+---------+---------+---------+---------+----------------------------* * 0 2 0 I_FN,I_WR,I_TI * *=======+=========+=========+=========+=========+============================* * INPUT FILES : * *----------------------------------------------------------------------------* * NAME UNIT TYPE * *=======+======================+======+=========+============================* * epsilon.dat 5 INPUT DATA FILE * *=======+======================+======+=========+============================* * OUTPUT FILES : * *----------------------------------------------------------------------------* * NAME UNIT TYPE * *=======+======================+======+=========+============================* * epsilon.lis 6 CHECK FILE * *=======+======================+======+=========+============================* * END OF THE DATA FILE * *============================================================================* ****************************************************************************** ! ! 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 = 'NEUTR' neutral classical liquid ! MAT_TYPE = 'POLAR' polar classical liquid ! ~ ! * 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 = 'IS' Tago-Utsumi-Ichimaru ! SC_TYPE = 'KL' Kleinman ! SC_TYPE = 'OC' one-component plasma ! SC_TYPE = 'RP' RPA ! 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 ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * CAL_TYPE : type of calculation ! CAL_TYPE = 'QUANTUM' --> quantum fluid ! CAL_TYPE = 'CLASSIC' --> classical fluid ! ! *=======+=========+=========+=========+=========+===========================* ! * 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 = 'ARBR' Arista-Brandt 1 <-- T-dependent ! D_FUNCL = 'ATAS' Atwal-Ashcroft <-- T-dependent ! D_FUNCL = 'BLZ1' Boltzmann ! D_FUNCL = 'BLZ2' damped Boltzmann ! D_FUNCL = 'DACA' Arista-Brandt 2 <-- T-dependent ! D_FUNCL = 'GOTZ' Götze memory function ! 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 = 'MEM2' Two-moment memory function <-- T-dependent ! D_FUNCL = 'MEM3' Three-moment memory function <-- T-dependent ! D_FUNCL = 'MEM4' Four-moment memory function <-- T-dependent ! D_FUNCL = 'MER1' Mermin 1 <-- damping (3D,2D) ! D_FUNCL = 'MER2' Lindhard-Mermin <-- T-dependent ! D_FUNCL = 'MER+' Mermin with Local Field Corrections <-- damping ! D_FUNCL = 'MSAP' mean spherical approximation ! D_FUNCL = 'NEV2' Two-moment Nevanlinna <-- T-dependent ! D_FUNCL = 'NEV3' Three-moment Nevanlinna <-- T-dependent ! D_FUNCL = 'NEV4' Four-moment 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 = 'RPA+' RPA + static local field corrections ! D_FUNCL = 'RPA3' random phase approximation <-- magnetic field (2D) ! D_FUNCL = 'SO2E' computed from S(q,omega) ! D_FUNCL = 'UTIC' Utsumi-Ichimaru <-- T-dependent ! D_FUNCL = 'VLFP' Vlasov-Fokker-Planck <-- damping ! ! * 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 ! ! ~ ! ! * NEV_TYPE : type of Nevalinna function used (only for D_FUNCL = 'NEVn') ! NEV_TYPE = 'NONE' --> no function ! NEV_TYPE = 'RELA' --> static value h(q) = i / tau ! NEV_TYPE = 'STA1' --> static value h(q) ! NEV_TYPE = 'STA2' --> static value h(q) ! NEV_TYPE = 'STA3' --> static value h(q) ! NEV_TYPE = 'STA4' --> static value h(q) ! NEV_TYPE = 'PEEL' --> Perel'-Eliashberg function ! NEV_TYPE = 'PE76' --> Perel'-Eliashberg by Arkhipov et al ! NEV_TYPE = 'CCP1' --> ! NEV_TYPE = 'CCP2' --> ! NEV_TYPE = 'CCP3' --> ! NEV_TYPE = 'CCP4' --> ! NEV_TYPE = 'PST1' --> ! ! * MEM_TYPE : type of memory function used (only for D_FUNCL = 'MEMn') ! MEM_TYPE = 'NONE' --> no function ! MEM_TYPE = 'DELT' --> delta function ! MEM_TYPE = 'DGAU' --> double Gaussian functions ! MEM_TYPE = 'EXPO' --> exponential function ! MEM_TYPE = 'GAUS' --> Gaussian function ! MEM_TYPE = 'LORE' --> Lorentzian function ! MEM_TYPE = 'SINC' --> sinc function ! MEM_TYPE = 'BES0' --> J_0(t) function ! MEM_TYPE = 'BES1' --> J_1(t)/t function ! MEM_TYPE = 'SEC2' --> sech^2(t) function ! MEM_TYPE = 'COCO' --> Cole-Cole function ! MEM_TYPE = 'CODA' --> Cole-Davidson function ! MEM_TYPE = 'HANE' --> Habriliak-Negami function ! MEM_TYPE = 'RAYI' --> Raganathan-Yip function ! MEM_TYPE = 'LIHY' --> linearized hydrodynamic function ! ! * ALPHA : value of the Habriliak-Negami first parameter (in ]0,1]) ! ! * BETA : value of the Habriliak-Negami second parameter (in ]0,1]) ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * PL_DISP : method used to compute the plasmon dispersion (3D real case) ! PL_DISP = 'HYDRODY' hydrodynamic model ! PL_DISP = 'RP1_MOD' RPA model up to q^2 ! PL_DISP = 'RP2_MOD' RPA model up to q^4 ! PL_DISP = 'GOA_MOD' Gorobchenko model ! PL_DISP = 'HER_APP' Hertel-Appel model <-- T-dependent ! PL_DISP = 'HUBBARD' Hubbard model ! PL_DISP = 'ELASTIC' elastic model ! PL_DISP = ' EXACT' computed from the dielectric function ! PL_DISP = 'SGBBN_M' SGBBN model ! PL_DISP = 'AL0_MOD' gamma_0 limit ! PL_DISP = 'ALI_MOD' gamma_inf limit ! PL_DISP = 'NOP_MOD' Nozières-Pines model ! PL_DISP = 'UTI_MOD' Utsumi-Ichimaru model ! PL_DISP = 'TWA_MOD' Toigo-Woodruff model ! PL_DISP = 'SUM_RU2' f-sum_rule ! PL_DISP = 'SUM_RU3' 3rd-frequency sum_rule ! * 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 = 'RAJAGOP' Rajagopal formula ! * 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 = 'NEV1' Nevalinna two-moment approximation ! GQ_TYPE = 'PGGA' Petersilka-Gossmann-Gross ! GQ_TYPE = 'PVHF' Pavas-Vashishta Hartree-Fock correction ! 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 = 'TOUL' Toulouse parametrization of CDOP ! 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 = 'NON' I(q) = 0 ! 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 = 'NEV2' Nevalinna three-moment approximation ! 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 = 'STGU' Sturm-Gusarov ! GQO_TYPE = 'TOWO' Toigo-Woodruff ! GQO_TYPE = 'UTI2' Utsumi-Ichimaru approximation ! GQO_TYPE = 'VISC' viscosity approximation ! ! * G0_TYPE : type of calculation of gamma_0 ! G0_TYPE = 'SQ' from the static structure factor S(q) ! G0_TYPE = 'EC' from the correlation energy E_c ! ! * GI_TYPE : type of calculation of gamma_inf ! GI_TYPE = 'SQ' from the static strcuture factor S(q) ! GI_TYPE = 'EC' from the correlation energy E_c ! ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * 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 = 'EXTE' given externally (D_VALUE,POWER) ! 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 = 'EXTE' given externally (D_VALUE,POWER) ! 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 = 'EX1' --> given externally (D_VALUE_1,POWER_1) ! RT_TYPE = 'EX2' --> given externally (D_VALUE_1,POWER_1,D_VALUE_2,POWER_2) ! 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 = 'EXTE' given externally (D_VALUE,POWER) ! DR_TYPE = 'UTIC' --> Utsumi-Ichimaru approximation ! DR_TYPE = 'VLAS' --> Vlasov approximation ! ! * DC_TYPE : diffusion coefficient in 3D ! DC_TYPE = 'EXTE' given externally (D_VALUE,POWER) ! DC_TYPE = 'ASHO' --> Ashurst-Hoover ! ! * VI_TYPE : viscosity in 3D ! VI_TYPE = 'EXTE' given externally (D_VALUE,POWER) ! 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 = 'LLPA' Landau-Lifshitz-Pitaevskii--> 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 = 'EXTE' given externally (D_VALUE,POWER) ! 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 ! EE_TYPE = 'ALAR' --> Al'tshuler-Aronov (e-e + impurities) ! EE_TYPE = 'ALA2' --> Al'tshuler-Aronov (e-e + impurities) ! EE_TYPE = 'BACA' --> Barriga-Carrasco approximation (e-e) ! EE_TYPE = 'FSTB' --> Fann et al approximation (e-e) ! EE_TYPE = 'PIN1' --> Pines-Nozières 1st approx. (e-e) ! EE_TYPE = 'PIN2' --> Pines-Nozières 2nd approx. (e-e) ! EE_TYPE = 'QIV2' --> Qian-Vignale high-density limit(e-e) ! EE_TYPE = 'QIVI' --> Qian-Vignale (e-e) ! EE_TYPE = 'RASM' --> Rammer-Smith (e-e) ! EE_TYPE = 'TAI0' --> Tanaka-Ichimaru approximation (e-e) --> q = 0 ! EE_TYPE = 'TAIQ' --> Tanaka-Ichimaru approximation (e-e) --> q-dependent ! EE_TYPE = 'UTIC' --> Utsumi-Ichimaru approximation (e-e) ! ! ! * EE_TYPE : relaxation time in 2D ! EE_TYPE = 'ALA2' --> Al'tshuler-Aronov (e-e + impurities) ! 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 ! EE_TYPE = 'ALA2' --> Al'tshuler-Aronov (e-e + impurities) ! EE_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 ! ! ~ ! ! * D_VALUE_1: Value of the 1st damping coefficient (between 0 and 999.999) ! ! * POWER_1 : power of ten to multiply D_VALUE_1 by ! POWER = ' KILO' ! POWER = ' MEGA' ! POWER = ' GIGA' ! POWER = ' TERA' ! POWER = ' PETA' ! POWER = ' EXA' ! POWER = 'ZETTA' ! POWER = 'MILLI' ! POWER = 'MICRO' ! POWER = ' NANO' ! POWER = ' PICO' ! POWER = 'FEMTO' ! POWER = ' ATTO' ! POWER = 'ZEPTO' ! POWER = 'YOCTO' ! ! * EK : kinetic energy of electron considered (in eV) ! with respect to vacuum level ! ! ~ ! ! * D_VALUE_2: Value of the 2nd damping coefficient (between 0 and 999.999) ! ! * POWER_2 : power of ten to multiply D_VALUE_2 by ! POWER = ' KILO' ! POWER = ' MEGA' ! POWER = ' GIGA' ! POWER = ' TERA' ! POWER = ' PETA' ! POWER = ' EXA' ! POWER = 'ZETTA' ! POWER = 'MILLI' ! POWER = 'MICRO' ! POWER = ' NANO' ! POWER = ' PICO' ! POWER = 'FEMTO' ! POWER = ' ATTO' ! POWER = 'ZEPTO' ! POWER = 'YOCTO' ! ! * PCT : weight of first memory function (relaxation time D_VALUE_1) ! 0.00 <= PCT <= 1.00 ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * INT_POT : type of interaction potential (3D) ! INT_POT = 'COULO' Coulomb interaction ! INT_POT= 'YUKAW' Yukawa interaction ! INT_POT= 'SOFTS' soft sphere ! INT_POT= 'LNJNS' Lennard-Jones ! INT_POT= 'HCLNJ' hard-core Lennard-Jones ! INT_POT= 'KIHAR' Kihara ! INT_POT= 'MIE_P' Mie ! INT_POT= 'VANDW' Van der Waals ! INT_POT= 'MORSE' Morse ! INT_POT= 'G_EXP' generalised exponential ! INT_POT= 'EXP_6' exp-6 ! INT_POT= 'MBUCK' modified Buckingham ! INT_POT= 'N_COU' neutralised Coulomb ! INT_POT= 'H_COR' hard-core ! INT_POT= 'P_SPH' penetrable sphere ! INT_POT= 'ST-JO' Starkloff-Joannopoulos soft-core ! INT_POT= 'LR_OS' long-range oscillatory ! INT_POT= 'STOCK' Stockmayer ! 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 : length scale parameter of the potential (in Angström) ! ! * EPS : depth of the potential (in units of k_B, i.e. in Kelvin) ! ! * DELTA : polarisation of the fluid (dimensionless) ! ! ~ ! ! * RC : potential core radius (in Angström) ! * ALF : potential stiffness ! * M : \ exponents for Kihara ! * N : / and Mie potentials ! ! ~ ! ! * A1 : \ ! * A2 : \ parameters for ! * A3 : / long-range oscillatory potentials ! * A4 : / ! ! *-------+---------+---------+---------+---------+---------------------------* ! ! * 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.f90 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 = 'LEE' Lee ideal Fermi gas ! 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 = 'EPS' computed from dielectric function ! SQO_TYPE = 'HFA' Hartree-Fock approximation ! SQO_TYPE = 'HYD' hydrodynamic approximation ! SQO_TYPE = 'IGA' ideal gas approximation ! SQO_TYPE = 'ITA' Ichimaru-Tanaka approximation ! SQO_TYPE = 'MFA' Hansen-McDonald-Pollock approximation ! SQO_TYPE = 'MFD' memory function model ! 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.f90 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 ! ! *=======+=========+=========+=========+=========+===========================* ! * SPECTRAL FUNCTION : * ! *=======+=========+=========+=========+=========+===========================* ! ! SPF_TYPE = 'NAIC' Nakano-Ichimaru approximation ! *=======+=========+=========+=========+=========+============================* * 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_G' --> Endo-Horiuchi-Takada-Yasuhara ! EC_TYPE = 'HELU_G' --> Hedin and Lundqvist ! EC_TYPE = 'VBHE_G' --> von Barth and Hedin ! EC_TYPE = 'PEZU_G' --> Perdew and Zunger ! EC_TYPE = 'WIGN_G' --> Wigner ! EC_TYPE = 'NOPI_G' --> Nozières and Pines ! EC_TYPE = 'LIRO_G' --> Lindgren and Rosen ! EC_TYPE = 'PEZU_G' --> Perdew and Zunger ! EC_TYPE = 'REHI_G' --> Rebei and Hitchon ! EC_TYPE = 'GGSB_G' --> Gori-Giorgi-Sacchetti-Bachelet ! EC_TYPE = 'PRKO_G' --> Proynov and Kong ! EC_TYPE = 'GGSB_G' --> Vosko, Wilk and Nusair ! EC_TYPE = 'VWNU_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_G' --> Wigner ! EC_TYPE = 'ISTO_T' --> Isihara-Toyoda ! * EC_TYPE : type of correlation energy functional (1D) ! EC_TYPE = 'LOOS_W' --> Loos ! EC_TYPE = 'WIGN_G' --> 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 ! ! *=======+=========+=========+=========+=========+===========================* ! * ELECTRON MEAN FREE PATH : * ! *=======+=========+=========+=========+=========+===========================* ! ! * EK_INI : starting kinetic energy of electron in eV ! * EK_FIN : final kinetic energy of electron in eV ! ! *=======+=========+=========+=========+=========+===========================* ! * CALCULATION OF MOMENTS : * ! *=======+=========+=========+=========+=========+===========================* ! ! * N : order of moment ! * M_TYPE : way S(q,omega) is computed ! M_TYPE = 'EPS' from epsilon(q,omega) ! M_TYPE = 'SQO' from S(q,omega) ! ! *=======+=========+=========+=========+=========+===========================* ! * 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_PK : switch for plasmon kinetic energy printing ! I_PK = 0 : plasmon kinetic energy not calculated ! I_PK = 1 : plasmon kinetic energy printed in file 'plas_kine.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_KS : switch for screening wave vector printing ! I_KS = 0 : screening wave vector not calculated ! I_KS = 1 : screening wave vector printed in file 'screen_wv.dat' ! ! ~ ! ! * I_OQ : switch for omega = q * v_F printing ! I_DY = 0 : omega = q * v_F not calculated ! I_DY = 1 : omega = q * v_F printed in file 'omega_qvf.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_SR = 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_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_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_NV : switch for Fourier domain Nevanlinaa/memory function printing ! I_NV = 0 : Nevanlinaa function not calculated ! I_NV = 1 : Nevanlinaa function printed in file 'neva_four.dat' ! ! * I_MT : switch for time domain memory function printing ! I_MT = 0 : memory function not calculated ! I_MT = 1 : memory function printed in file 'memo_time.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 : 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' (function of q) \ exact ! I_FP = 2 : fluctuation potential printed in file 'fluct_pot.dat' (function of q and r) / dispersion ! ! I_FP = 3 : fluctuation potential printed in file 'fluct_pot.dat' (function of q) \ PL_DISP ! I_FP = 4 : fluctuation potential printed in file 'fluct_pot.dat' (function of q and r) / dispersion ! ! * 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_VC = 0 : dynamic screened Coulomb potential not calculated ! I_VC = 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 ! I_WR = 2 : writes only for first q-index ! ! * I_TI : switch for writing integration tests into the log file ! I_TI = -1 : writes all the tests ! I_TI = 0 : does not write ! I_TI = 1 : writes test for MODULE SPECIFIC_INT_1 ! I_TI = 2 : writes test for MODULE SPECIFIC_INT_2 ! I_TI = 3 : writes test for MODULE SPECIFIC_INT_3 ! I_TI = 4 : writes test for MODULE SPECIFIC_INT_4 ! I_TI = 5 : writes test for MODULE SPECIFIC_INT_5 ! I_TI = 6 : writes test for MODULE SPECIFIC_INT_6 ! I_TI = 7 : writes test for MODULE SPECIFIC_INT_7 ! I_TI = 8 : writes test for MODULE SPECIFIC_INT_8 ! I_TI = 9 : writes test for MODULE SPECIFIC_INT_9 ! I_TI = 10 : writes test for MODULE TEST_INT_HUBBARD !