1103 lines
57 KiB
Plaintext
1103 lines
57 KiB
Plaintext
!
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! Description of the calculation parameters:
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!
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! *=======+=========+=========+=========+=========+===========================*
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! * GENERAL PARAMETERS : *
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! *=======+=========+=========+=========+=========+===========================*
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!
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! * Q_MIN : minimum value of q (in units of k_F)
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! * Q_MAX : maximum value of q (in units of k_F)
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! * N_Q : number of q-points
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!
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! * E_MIN : minimum value of energy (in units of E_F)
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! * E_MAX : maximum value of energy (in units of E_F)
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! * N_E : number of E-points
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!
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! * R_MIN : minimum value of distance r (in units of 1/k_F)
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! * R_MAX : maximum value of distance r (in units of 1/k_F))
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! * N_R : number of r-points
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * RS : average distance between 2 electrons (in units of a0)
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! ~
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! * MSOM : m*/m (for semiconductors)
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! ~
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! * MAT_TYP : type of material
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! MAT_TYPE = 'SCHRO' standard solid
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! MAT_TYPE = 'DIRAC' massless Fermions
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! MAT_TYPE = 'WATER' liquid water
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! ~
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! * EPS_B : material's dielectric constant
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * T : temperature (in SI)
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! ~
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! * E : external electric field (in SI)
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! ~
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! * H : external magnetic field (in SI)
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! ~
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! * FLD : strength of the magnetic field
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! FLD = 'NO' no field
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! FLD = 'WF' weak field
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! FLD = 'IF' intermediate field
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! FLD = 'LF' large field
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * DIM : dimension of the system
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! DIM = '3D'
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! DIM = '2D'
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! DIM = '1D'
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! DIM = 'Q0' quasi-0D
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! DIM = 'Q1' quasi-1D
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! DIM = 'Q2' quasi-2D
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! DIM = 'BL' bilayer
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! DIM = 'ML' multilayer
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! DIM = 'ML' multilayer
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!
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! ~
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!
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! * R0 : wire radius
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! ~
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! * L : length of quantum well
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! ~
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! * OM0 : frequency of the confinement potential (SI)
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! ~
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! * CONFIN : type of confinement
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! CONFIN = 'NO-CONF' no confinement
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! CONFIN = 'DSEPLAY' layer within a stacking of layers
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! CONFIN = 'CC-1111' cylindrical within subband 1
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! CONFIN = 'CC-1122' cylindrical between subbands 1 and 2
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! CONFIN = 'CC-1221' cylindrical between subbands 1 and 2
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! CONFIN = 'CC-2222' cylindrical within subband 2
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! CONFIN = 'HC-1111' harmonic within subband 1
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! CONFIN = 'HC-1122' harmonic between subbands 1 and 2
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! CONFIN = 'HC-1221' harmonic between subbands 1 and 2
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! CONFIN = 'HC-2222' harmonic within subband 2
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! CONFIN = 'INVLAYE' inversion layer in semiconductor
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! CONFIN = 'IQWE_LB' square well with an infinite barrier
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! CONFIN = 'PC1_QWI' parabolic
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! CONFIN = 'PC2_QWI' parabolic
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! CONFIN = 'SOFTCOR' soft-core potential
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! CONFIN = 'SWC_QWI' square well with an infinite barrier
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!
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! ~
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!
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! * DL : interlayer distance
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! ~
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! * D1 : distance between the two layers in the unit cell
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! ~
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! * N_DEP : electron concentration in depletion layer (SI)
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! ~
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! * N_INV : electron concentration in inversion layer (SI)
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!
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! ~
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!
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! * H_TYPE : heterostructure type
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! H_TYPE = 'SSL1' semiconductor superlattice of type I
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! H_TYPE = 'SSL2' semiconductor superlattice of type II
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! H_TYPE = 'BILA' bilayer
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! H_TYPE = 'MLA1' multilayer with with one layer / unit cell
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! H_TYPE = 'MLA2' multilayer with with two layers / unit cell
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! ~
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! * EPS_1 : background/layer dielectric constant
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! ~
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! * EPS_2 : interlayer dielectric constant
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * UNIT : system unit
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! UNIT = 'SIU' international system
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! UNIT = 'CGS' CGS system
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! UNIT = 'ATU' atomic units
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!
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! * UNIK : K unit
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! UNIK = 'SI' international system
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! UNIK = 'AU' atomic units
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * SC_TYPE : type of screeening
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! SC_TYPE = 'NO' no screening
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! SC_TYPE = 'DH' Debye-Hückel
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! SC_TYPE = 'KL' Kleinman
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! SC_TYPE = 'ST' Streitenberger
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! SC_TYPE = 'TF' Thomas-Fermi
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! SC_TYPE = 'UI' Utsumi-Ichimaru
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! SC_TYPE = 'YT' Yasuhara-Takada
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * PL_TYPE : type of plasma considered
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! PL_TYPE = 'OCP' --> one-component plasma (~ electron gas)
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! PL_TYPE = 'DCP' --> two-component plasma
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!
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! * ZION : atomic number of (first) ion
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!
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! * ZION2 : atomic number of second ion
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!
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! *=======+=========+=========+=========+=========+===========================*
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! * DIELECTRIC FUNCTION : *
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! *=======+=========+=========+=========+=========+===========================*
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!
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!
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! * ESTDY : static vs dynamic dielectric function
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! STDY = ' STATIC'
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! STDY = 'DYNAMIC'
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!
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! * EPS_T : type of dielcectric function
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! EPS_T = 'LONG' longitudinal --> D_FUNCL
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! EPS_T = 'TRAN' transverse --> D_FUNCT
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!
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! * D_FUNC : model of dielectric function :
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!
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! 1) Static:
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!
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! ---> longitudinal:
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!
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! D_FUNCL = 'LRPA' random phase approximation (3D,2D,1D)
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! D_FUNCL = 'THFE' Thomas-Fermi approximation (3D,2D,1D)
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!
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! 2) Dynamic:
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!
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! ---> transverse:
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!
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! D_FUNCT = 'RPA1' random phase approximation (3D,2D)
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! D_FUNCT = 'RPA2' random phase approximation (3D)
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! D_FUNCT = 'LVLA' linearized Vlasov (3D)
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! D_FUNCT = 'MER1' Mermin (3D)
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! D_FUNCT = 'BLTZ' Boltzmann (3D)
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!
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! ---> longitudinal:
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!
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! D_FUNCL = 'ATAS' Atwal-Ashcroft <-- T-dependent
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! D_FUNCL = 'BLZ1' Boltzmann
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! D_FUNCL = 'BLZ2' damped Boltzmann
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! D_FUNCL = 'DACA' Arista-Brandt <-- T-dependent
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! D_FUNCL = 'HEAP' Hertel-Appel
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! D_FUNCL = 'HAFO' Hartree-Fock
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! D_FUNCL = 'HUCO' Hu-O'Connell <-- damping (3D,2D,Q1)
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! D_FUNCL = 'HYDR' hydrodynamic <-- damping
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! D_FUNCL = 'KLEI' Kleinman <-- T-dependent
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! D_FUNCL = 'KLKD' Klimontovich-Kraeft <-- T-dependent
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! D_FUNCL = 'KLKN' Klimontovich-Kraeft <-- T-dependent
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! D_FUNCL = 'LAND' Landau parameters-based
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! D_FUNCL = 'LVL1' linearized Vlasov (weak coupling) <-- T-dependent
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! D_FUNCL = 'LVL2' linearized Vlasov (strong coupling) <-- T-dependent
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! D_FUNCL = 'MER1' Mermin 1 <-- damping
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! D_FUNCL = 'MER2' Mermin 2 <-- T-dependent
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! D_FUNCL = 'MSAP' mean spherical approximation
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! D_FUNCL = 'NEVA' Nevanlinna <-- T-dependent
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! D_FUNCL = 'PLPO' plasmon pole
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! D_FUNCL = 'RDF1' Altshuler et al <-- damping
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! D_FUNCL = 'RDF2' Altshuler et al <-- damping
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! D_FUNCL = 'RPA1' RPA
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! D_FUNCL = 'RPA2' RPA <-- T-dependent
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! D_FUNCL = 'RPA3' random phase approximation <-- magnetic field (2D)
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! D_FUNCL = 'UTIC' Utsumi-Ichimaru <-- T-dependent
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! D_FUNCL = 'VLFP' Vlasov-Fokker-Planck <-- damping
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!
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! * NEV_TYPE : type of Nevalinna function used (only for D_FUNCL = 'NEVA')
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! NEV_TYPE = 'NONE' --> no function
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! NEV_TYPE = 'STA1' --> static value h(q)
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! NEV_TYPE = 'STA2' --> static value h(q)
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! NEV_TYPE = 'CLCO' --> Classical Coulomb OCP
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! NEV_TYPE = 'AMTA' --> Adamjan-Meyer-Tkachenko
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! NEV_TYPE = 'PEEL' --> Perel'-Eliashberg function
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! NEV_TYPE = 'PE76' --> Perel'-Eliashberg by Arkhipov et al
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!
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! ~
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!
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! * I_T : way to incorporate temperature dependence
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! I_T = 0 --> no temperature (T = 0)
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! I_T = 1 --> analytical models used
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! I_T = 2 --> temperature convolution
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * PL_DISP : method used to compute the plasmon dispersion (3D real case)
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! PL_DISP = 'HYDRODY' hydrodynamic model
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! PL_DISP = 'RPA_MOD' RPA model
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! PL_DISP = 'TWA_MOD' Toigo-Woodruff model
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! PL_DISP = 'GOA_MOD' Gorobchenko model
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! PL_DISP = 'HUBBARD' Hubbard model
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! PL_DISP = 'ELASTIC' elastic model
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! PL_DISP = 'SGBBN_M' SGBBN model
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! PL_DISP = 'UTI_MOD' Utsumi-Ichimaru model
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! * PL_DISP : method used to compute the plasmon dispersion (2D real case)
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! PL_DISP = 'HYDRODY' hydrodynamic model
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! PL_DISP = 'RPA_MOD' RPA model
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! * PL_DISP : method used to compute the plasmon dispersion (1D real case)
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! PL_DISP = 'HYDRODY' hydrodynamic model
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! PL_DISP = 'RPA_MOD' RPA model
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * GSTDY : static vs dynamic local-field corrections
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! GSTDY = ' STATIC' --> GQ_TYPE
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! GSTDY = 'DYNAMIC' --> GQO_TYPE
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!
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! * GQ_TYPE : local-field correction type (3D) static
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! GQ_TYPE = 'NONE' no local field correction
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! GQ_TYPE = 'ALDA' adiabatic local density
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! GQ_TYPE = 'ALFL' Alvarellos-Flores
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! GQ_TYPE = 'BEBR' Bedell-Brown
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! GQ_TYPE = 'CDOP' TDDFT Corradini et al correction
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! GQ_TYPE = 'GEV2' Geldart-Vosko 2
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! GQ_TYPE = 'GEVO' Geldart-Vosko correction
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! GQ_TYPE = 'GOCA' Gold-Calmels
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! temperature-dep. --> GQ_TYPE = 'HNCA' hypernetted chain
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! GQ_TYPE = 'HORA' Holas-Rahman
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! GQ_TYPE = 'HUBB' Hubbard correction (only exchange)
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! GQ_TYPE = 'ICUT' Ichimaru-Utsumi correction
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! GQ_TYPE = 'IKPA' Iwamoto-Krotscheck-Pines
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! GQ_TYPE = 'IWA1' Iwamoto G_{-1}
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! GQ_TYPE = 'IWA2' Iwamoto G_{3} approx.
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! temperature-dep. --> GQ_TYPE = 'IWA3' Iwamoto G_{-1}
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! GQ_TYPE = 'IWA4' Iwamoto G_{3} exact
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! GQ_TYPE = 'JGDG' Jung-Garcia-Gonzalez-Dobson-Godby
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! GQ_TYPE = 'KLLA' Kleinman-Langreth correction
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! GQ_TYPE = 'LDAC' LDA correction
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! GQ_TYPE = 'MCSC' Moroni-Ceperley-Senatore correction
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! GQ_TYPE = 'NAGY' Nagy correction
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! GQ_TYPE = 'PAVA' Pavas-Vashishta correction
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! GQ_TYPE = 'PGGA' Petersilka-Gossmann-Gross
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! GQ_TYPE = 'RICE' Rice correction
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! GQ_TYPE = 'SHAW' Shaw correction
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! GQ_TYPE = 'SLAT' Slater correction
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! GQ_TYPE = 'STLS' Singwi et al correction
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! temperature-dep. --> GQ_TYPE = 'TKAC' Tkachenko correction
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! GQ_TYPE = 'TRMA' Tripathy-Mandal
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! GQ_TYPE = 'VASI' Vashishta-Singwi correction
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! GQ_TYPE = 'UTI1' Utsumi-Ichimaru correction (only exchange)
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!
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! * GQ_TYPE : local-field correction type (2D) static
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! GQ_TYPE = 'NONE' no local field correction
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! GQ_TYPE = 'BUTO' Bulutay-Tomak
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! GQ_TYPE = 'DPGT' Davoudi-Giuliani-Giuliani-Tosi
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! GQ_TYPE = 'GOCA' Gold-Calmels
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! GQ_TYPE = 'HUBB' Hubbard correction (only exchange)
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! GQ_TYPE = 'IWA1' Iwamoto G_{-1}
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! GQ_TYPE = 'IWA2' Iwamoto G_{3}
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! GQ_TYPE = 'SAIC' Sato-Ichimaru correction
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!
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! * GQ_TYPE : local-field correction type (1D) static
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! GQ_TYPE = 'NONE' no local field correction
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! GQ_TYPE = 'GOCA' Gold-Calmels
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! GQ_TYPE = 'HUBB' Hubbard correction (only exchange)
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!
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! * IQ_TYPE : type of approximation for I(q)
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! IQ_TYPE = 'GKM' Gorobchenko-Kohn-Maksimov
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! IQ_TYPE = 'HKA' Hong-Kim
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! IQ_TYPE = 'IKP' Iwamoto-Krotscheck-Pines parametrization
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! IQ_TYPE = 'KU1' Kugler 1
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! IQ_TYPE = 'KU2' Kugler 1
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!
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! ~
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!
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! * LANDAU : model chosen for the calculation of the Landau parameters (3D)
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! LANDAU = 'NONE' Landau's theory not used
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! LANDAU = 'CHEN' Chen's approach
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! LANDAU = 'RASC' Rayleigh-Schrödinger expansion
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! LANDAU = 'ANBR' Anderson-Brinkman model
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! LANDAU = 'GUTZ' Gutzwiller model
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! LANDAU = 'IWPI' Iwamoto-Pines model (hard-sphere)
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! LANDAU = 'GCYO' Giuliani-Vignale parametrization of
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! Yasuhara-Ousaka approach
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! LANDAU = 'SBOH' slave-boson one-band Hubbard model
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!
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! * LANDAU : model chosen for the calculation of the Landau parameters (2D)
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! LANDAU = 'NONE' Landau's theory not used
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! LANDAU = 'ERZA' Engelbrecht-Randeria-Zhang approach
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! LANDAU = 'GVYO' Giuliani-Vignale parametrization of
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! Yasuhara-Ousaka approach
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! LANDAU = 'KCMP' Kwoon-Ceperley-Martin parametrization
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! * GQO_TYPE : local-field correction type (3D)
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! GQO_TYPE = 'NONE' no local field correction
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! GQO_TYPE = 'ALFL' Alvarellos-Flores correction
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! GQO_TYPE = 'BACA' Barriga-Carrasco correction
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! GQO_TYPE = 'BBSA' Bachlechner-Böhm-Schinner
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! GQO_TYPE = 'COPI' Constantin-Pitarke
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! GQO_TYPE = 'DABR' Dabrowski
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! GQO_TYPE = 'FWRA' Forstmann-Wierling-Röpke
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! GQO_TYPE = 'HOK1' Hong-Kim correction
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! GQO_TYPE = 'HOK2' Hong-Kim correction
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! GQO_TYPE = 'JEWS' Jewsbury approximation
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! GQO_TYPE = 'KUG1' Kugler q --> 0 approximation
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! GQO_TYPE = 'KUG2' Kugler approximation
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! GQO_TYPE = 'MDGA' Mithen-Daligault-Gregori
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! GQO_TYPE = 'NLGA' Nagy-Laszlo-Giber approximation
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! GQO_TYPE = 'RIA1' Richardson-Ashcroft G_s
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! GQO_TYPE = 'RIA2' Richardson-Ashcroft G_n
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! GQO_TYPE = 'RIA3' Richardson-Ashcroft G_a
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! GQO_TYPE = 'SHMU' Shah-Mukhopadhyay
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! GQO_TYPE = 'TOWO' Toigo-Woodruff
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! GQO_TYPE = 'UTI2' Utsumi-Ichimaru approximation
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! GQO_TYPE = 'VISC' viscosity approximation
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!
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! *-------+---------+---------+---------+---------+---------------------------*
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!
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! * DAMPING : type of damping used
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! DAMPING = 'NONE' no damping
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! DAMPING = 'LFTM' lifetime
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! DAMPING = 'RELA' relaxation time
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! DAMPING = 'DECA' decay rate
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! DAMPING = 'DIFF' diffusion coefficient
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! DAMPING = 'VISC' viscosity
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!
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! * LT_TYPE : approximation used for lifetime (3D)
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! LT_TYPE = 'DAVI' Davies formula
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! LT_TYPE = 'GALI' Galitskii formula
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! LT_TYPE = 'GIQU' Giuliani-Quinn formula
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! LT_TYPE = 'GIVI' Giuliani-Vignale formula
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! LT_TYPE = 'INPE' Inogamov-Petrov formula
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! LT_TYPE = 'LUBR' Lugovskoy-Bray formula
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! LT_TYPE = 'NAEC' Nagy-Echenique formula
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! LT_TYPE = 'QIVI' Qian-Vignale formula
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! LT_TYPE = 'QUFE' Quinn-Ferrell formula
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!
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! * LT_TYPE : approximation used for lifetime (2D)
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! LT_TYPE = 'GIQ1' Giuliani-Quinn formula for e-h loss
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! LT_TYPE = 'GIQ2' Giuliani-Quinn formula for plasmon loss
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! LT_TYPE = 'GIVI' Giuliani-Vignale formula
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! LT_TYPE = 'HAWR' Hawrylak formula
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! LT_TYPE = 'MELA' Menashe-Laikhtman formula
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! LT_TYPE = 'QIVI' Qian-Vignale formula
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!
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! * RT_TYPE : relaxation time
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! RT_TYPE = ' NO' --> no relaxation time
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! RT_TYPE = 'E-E' --> electron-electron interaction
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! RT_TYPE = 'E-P' --> electron-phonon interaction
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! RT_TYPE = 'E-I' --> electron-phonon impurity
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! RT_TYPE = 'ALL' --> all three taken into account
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!
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! ~
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!
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! * DR_TYPE : decay rate in 3D
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! DR_TYPE = 'UTIC' --> Utsumi-Ichimaru approximation
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! DR_TYPE = 'VLAS' --> Vlasov approximation
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!
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! * DC_TYPE : diffusion coefficient in 3D
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! DC_TYPE = 'ASHO' --> Ashurst-Hoover
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!
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! * VI_TYPE : viscosity in 3D
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! VI_TYPE = 'AMPP' Angilella et al hard-sphere fluid --> T-dependent
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! VI_TYPE = 'DRBA' Daligault-Rasmussen-Baalrud (plasmas) --> T-dependent
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! VI_TYPE = 'KHRA' Khrapak for Yukawa fluid --> T-dependent
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! VI_TYPE = 'LHPO' Longuet-Higgins-Pope --> T-dependent
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! VI_TYPE = 'SCHA' Schäfer --> T-dependent
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! VI_TYPE = 'SCHD' Schäfer (dynamic) --> T-dependent
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! VI_TYPE = 'SHTE' Shternin --> T-dependent
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! VI_TYPE = 'STEI' Steinberg low-temperature --> T-dependent
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!
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! * VI_TYPE : viscosity in 2D
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! VI_TYPE = 'SCHA' Schäfer --> T-dependent
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! graphene <-- VI_TYPE = 'KISC' Kiselev-Schmalian (dynamic) --> T-dependent
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! graphene <-- VI_TYPE = 'MSFA' Müller-Schmalian-Fritz --> T-dependent
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!
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! ~
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!
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! * EE_TYPE : e-e relaxation time in 3D
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! RT_TYPE = 'ALAR' --> Al'tshuler-Aronov (e-e + impurities)
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! RT_TYPE = 'BACA' --> Barriga-Carrasco approximation (e-e)
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|
! 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
|
|
!
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|