533 lines
19 KiB
Fortran
533 lines
19 KiB
Fortran
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!=======================================================================
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!
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MODULE CALCULATORS_1
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!
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USE ACCURACY_REAL
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!
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! This module contains the subroutines allowing to compute
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! various properties of the electron/plasma liquids:
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!
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! * dielectric function : CALC_EPS
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! * polarization function : CALC_POL
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! * susceptibility function : CALC_SUS
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! * electrical conductivity : CALC_CDV
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!
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!
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CONTAINS
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!
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!=======================================================================
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!
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SUBROUTINE CALC_EPS(X,E,EPSR,EPSI)
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!
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! This subroutine computes the dielectric function epsilon(q, omega)
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!
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!
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! Input parameters:
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!
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! * X : dimensionless factor --> X = q / (2 * k_F)
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!
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!
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! Intermediate parameters:
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!
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! * RS : Wigner-Seitz radius (in units of a_0)
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! * T : temperature in SI
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!
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!
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! Output parameters:
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!
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! * E : energy array
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! * EPSR : real part of the dielectric function
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! * EPSI : imaginary part of the dielectric function
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!
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!
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 30 Apr 2021
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!
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!
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USE DIMENSION_CODE, ONLY : NSIZE
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USE REAL_NUMBERS, ONLY : ZERO,FOURTH,SMALL
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USE MATERIAL_PROP, ONLY : RS
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USE EXT_FIELDS, ONLY : T,H
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!
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USE E_GRID
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!
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USE OUT_VALUES_1, ONLY : I_DF
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USE PRINT_FILES, ONLY : IO_DF
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!
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USE DF_VALUES, ONLY : ESTDY,EPS_T,D_FUNC
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USE DFUNC_STATIC
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USE DFUNCT_STAN_DYNAMIC
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USE DFUNCL_STAN_DYNAMIC
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USE DFUNCL_MAGN_DYNAMIC
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!
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IMPLICIT NONE
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!
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CHARACTER (LEN = 4) :: D_FUNCL,D_FUNCT
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!
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REAL (WP), INTENT(IN) :: X
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REAL (WP) :: EPSR(NSIZE),EPSI(NSIZE),E(NSIZE)
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REAL (WP) :: Y
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REAL (WP) :: REPS,IEPS
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REAL (WP) :: Z,EN,KS,A,NU
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!
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REAL (WP) :: FLOAT
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!
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INTEGER :: IE
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!
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Y = X + X ! q / k_F
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!
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IF(ESTDY == ' STATIC') THEN !
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!
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! Static dielectric function
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!
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IF(EPS_T == 'LONG') THEN !
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!
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D_FUNCL = D_FUNC !
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CALL DFUNCL_STATIC(X,D_FUNCL,REPS,IEPS) ! longitudinal eps
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EPSR(1) = REPS !
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EPSI(1) = IEPS !
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!
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IF(I_DF == 1) THEN !
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WRITE(IO_DF,*) Y,REPS,IEPS !
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END IF !
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!
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ELSE !
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D_FUNCT = D_FUNC !
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CONTINUE ! transverse eps
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END IF !
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!
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ELSE !
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!
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! Dynamic dielectric function
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!
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DO IE = 1, N_E ! energy loop
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!
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EN = E_MIN + FLOAT(IE - 1) * E_STEP ! EN = hbar omega / E_F
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!
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Z = FOURTH * EN / (X * X) ! Z = omega / omega_q
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!
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IF(EPS_T == 'LONG') THEN ! longitudinal eps
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!
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D_FUNCL = D_FUNC !
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IF(H < SMALL) THEN !
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CALL DFUNCL_DYNAMIC(X,Z,RS,T,D_FUNCL,IE,REPS,IEPS) ! no magnetic field
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ELSE !
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CALL DFUNCL_DYNAMIC_M(X,Z,KS,A,NU,D_FUNCL,REPS,IEPS) ! magnetic field
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END IF !
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ELSE ! transverse eps
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D_FUNCT = D_FUNC !
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IF(H < SMALL) THEN !
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CALL DFUNCT_DYNAMIC(X,Z,D_FUNCT,REPS,IEPS) ! no magnetic field
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ELSE !
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CONTINUE ! magnetic field
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END IF !
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END IF !
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!
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EPSR(IE)=REPS !
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EPSI(IE)=IEPS !
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E(IE)=EN !
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!
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IF(I_DF == 1) THEN ! writing to
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WRITE(IO_DF,*) Y,EN,REPS,IEPS ! file
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END IF !
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!
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END DO ! end of energy loop
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!
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END IF !
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!
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END SUBROUTINE CALC_EPS
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!
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!=======================================================================
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!
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SUBROUTINE CALC_POL(X)
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!
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! This subroutine computes the polarisation function Pi(q, omega)
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!
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!
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! Input parameters:
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!
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! * X : dimensionless factor --> X = q / (2 * k_F)
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!
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!
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! Intermediate parameters:
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!
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! * RS : Wigner-Seitz radius (in units of a_0)
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! * T : temperature in SI
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! * DIM : problem dimension
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!
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!
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! Output parameters:
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!
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! * E : energy array
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! * POLR : real part of the dielectric function
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! * POLI : imaginary part of the dielectric function
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!
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!
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 30 Apr 2021
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!
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!
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USE DIMENSION_CODE, ONLY : NSIZE
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USE EXT_FIELDS, ONLY : T,H
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USE REAL_NUMBERS, ONLY : ZERO,TWO,FOURTH,SMALL
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USE FERMI_SI, ONLY : KF_SI
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USE DF_VALUES, ONLY : ESTDY,EPS_T,D_FUNC
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USE MATERIAL_PROP, ONLY : RS,DMN
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USE UTILITIES_3, ONLY : EPS_TO_PI
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USE COULOMB_K, ONLY : COULOMB_FF
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!
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USE E_GRID
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USE UNITS, ONLY : UNIT
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!
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USE DFUNC_STATIC
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USE DFUNCT_STAN_DYNAMIC
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USE DFUNCL_STAN_DYNAMIC
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USE DFUNCL_MAGN_DYNAMIC
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!
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USE OUT_VALUES_1, ONLY : I_PZ
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USE PRINT_FILES, ONLY : IO_PZ
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!
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IMPLICIT NONE
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!
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CHARACTER (LEN = 4) :: D_FUNCL,D_FUNCT
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!
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REAL (WP), INTENT(IN) :: X
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REAL (WP) :: REPS,IEPS,RPOL,IPOL
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REAL (WP) :: Z,EN,Q,VC,KS,A,NU
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REAL (WP) :: Y
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!
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REAL (WP) :: FLOAT
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!
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INTEGER :: IE
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!
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Y = X + X ! q / k_F
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Q = TWO * X * KF_SI ! q in SI
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!
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! Computing the Coulomb potential
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!
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CALL COULOMB_FF(DMN,UNIT,Q,ZERO,VC) !
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!
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IF(ESTDY == ' STATIC') THEN !
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!
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! Static polarisation function
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!
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IF(EPS_T == 'LONG') THEN !
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!
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D_FUNCL = D_FUNC !
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CALL DFUNCL_STATIC(X,D_FUNCL,REPS,IEPS) ! longitudinal eps
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!
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CALL EPS_TO_PI(REPS,IEPS,VC,RPOL,IPOL) !
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!
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IF(I_PZ == 1) THEN !
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WRITE(IO_PZ,*) Y,RPOL,IPOL !
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END IF !
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!
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ELSE !
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D_FUNCT = D_FUNC !
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CONTINUE ! transverse eps
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END IF !
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!
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ELSE !
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!
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! Dynamic polarisation function
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!
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DO IE = 1, N_E ! energy loop
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!
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EN = E_MIN + FLOAT(IE - 1) * E_STEP ! E = hbar omega / E_F
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!
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Z = FOURTH * EN / (X * X) ! Z = omega / omega_q
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!
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IF(EPS_T == 'LONG') THEN ! longitudinal eps
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!
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D_FUNCL = D_FUNC !
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IF(H < SMALL) THEN !
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CALL DFUNCL_DYNAMIC(X,Z,RS,T,D_FUNCL,IE,REPS,IEPS) ! no magnetic field
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ELSE !
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CALL DFUNCL_DYNAMIC_M(X,Z,KS,A,NU,D_FUNCL,REPS,IEPS) ! magnetic field
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END IF !
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ELSE ! transverse eps
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D_FUNCT = D_FUNC !
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IF(H < SMALL) THEN !
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CALL DFUNCT_DYNAMIC(X,Z,D_FUNCT,REPS,IEPS) ! no magnetic field
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ELSE !
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CONTINUE ! magnetic field
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END IF !
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END IF !
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!
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CALL EPS_TO_PI(REPS,IEPS,VC,RPOL,IPOL) !
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!
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IF(I_PZ == 1) THEN ! writing to
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WRITE(IO_PZ,*) Y,EN,RPOL,IPOL ! file
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END IF !
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!
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END DO ! end of energy loop
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!
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END IF !
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!
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END SUBROUTINE CALC_POL
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!
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!=======================================================================
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!
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SUBROUTINE CALC_SUS(X)
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!
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! This subroutine computes the susceptibility function chi(q, omega)
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!
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!
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! Input parameters:
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!
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! * X : dimensionless factor --> X = q / (2 * k_F)
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!
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!
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! Intermediate parameters:
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!
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! * RS : Wigner-Seitz radius (in units of a_0)
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! * T : temperature in SI
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! * DIM : problem dimension
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!
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!
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! Output parameters:
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!
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! * E : energy array
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! * SUSR : real part of the susceptibility function
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! * SUSI : imaginary part of the susceptibility function
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!
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!
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!
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!
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! Author : D. Sébilleau
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!
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! Last modified : 30 Apr 2021
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!
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!
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USE DIMENSION_CODE, ONLY : NSIZE
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USE REAL_NUMBERS, ONLY : ZERO,TWO,FOURTH,SMALL
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USE FERMI_SI, ONLY : KF_SI
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USE DF_VALUES, ONLY : ESTDY,EPS_T,D_FUNC
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USE MATERIAL_PROP, ONLY : RS,DMN
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USE EXT_FIELDS, ONLY : T,H
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USE UTILITIES_3, ONLY : EPS_TO_CHI
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USE COULOMB_K, ONLY : COULOMB_FF
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!
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USE E_GRID
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USE UNITS, ONLY : UNIT
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!
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USE DFUNC_STATIC
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USE DFUNCT_STAN_DYNAMIC
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USE DFUNCL_STAN_DYNAMIC
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USE DFUNCL_MAGN_DYNAMIC
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!
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USE OUT_VALUES_1, ONLY : I_SU
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USE PRINT_FILES, ONLY : IO_SU
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!
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IMPLICIT NONE
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!
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CHARACTER (LEN = 4) :: D_FUNCL,D_FUNCT
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!
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REAL (WP), INTENT(IN) :: X
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REAL (WP) :: REPS,IEPS,RSUS,ISUS
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REAL (WP) :: Z,EN,Q,VC,KS,A,NU
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REAL (WP) :: Y
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!
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REAL (WP) :: FLOAT
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!
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INTEGER :: IE
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!
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Y = X + X ! q / k_F
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Q = TWO * X * KF_SI ! q in SI
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!
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! Computing the Coulomb potential
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!
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CALL COULOMB_FF(DMN,UNIT,Q,ZERO,VC) !
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!
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IF(ESTDY == ' STATIC') THEN !
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!
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! Static susceptibility function
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!
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IF(EPS_T == 'LONG') THEN !
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!
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D_FUNCL = D_FUNC !
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CALL DFUNCL_STATIC(X,D_FUNCL,REPS,IEPS) ! longitudinal eps
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!
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CALL EPS_TO_CHI(REPS,IEPS,VC,RSUS,ISUS) !
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!
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IF(I_SU == 1) THEN !
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WRITE(IO_SU,*) Y,RSUS,ISUS !
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END IF !
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!
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ELSE !
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D_FUNCT = D_FUNC !
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CONTINUE ! transverse eps
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END IF !
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!
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ELSE !
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!
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! Dynamic suceptibility function
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!
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DO IE = 1, N_E ! energy loop
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!
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EN = E_MIN + FLOAT(IE - 1) * E_STEP ! E = hbar omega / E_F
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!
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Z = FOURTH * EN / (X * X) ! Z = omega / omega_q
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!
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IF(EPS_T == 'LONG') THEN ! longitudinal eps
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!
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D_FUNCL = D_FUNC !
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IF(H < SMALL) THEN !
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CALL DFUNCL_DYNAMIC(X,Z,RS,T,D_FUNCL,IE,REPS,IEPS) ! no magnetic field
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ELSE !
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CALL DFUNCL_DYNAMIC_M(X,Z,KS,A,NU,D_FUNCL,REPS,IEPS) ! magnetic field
|
||
|
|
END IF !
|
||
|
|
ELSE ! transverse eps
|
||
|
|
D_FUNCT = D_FUNC !
|
||
|
|
IF(H < SMALL) THEN !
|
||
|
|
CALL DFUNCT_DYNAMIC(X,Z,D_FUNCT,REPS,IEPS) ! no magnetic field
|
||
|
|
ELSE !
|
||
|
|
CONTINUE ! magnetic field
|
||
|
|
END IF !
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
CALL EPS_TO_CHI(REPS,IEPS,VC,RSUS,ISUS) !
|
||
|
|
!
|
||
|
|
IF(I_SU == 1) THEN ! writing to
|
||
|
|
WRITE(IO_SU,*) Y,EN,RSUS,ISUS ! file
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
END DO ! end of energy loop
|
||
|
|
!
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
END SUBROUTINE CALC_SUS
|
||
|
|
!
|
||
|
|
!=======================================================================
|
||
|
|
!
|
||
|
|
SUBROUTINE CALC_CDV(X)
|
||
|
|
!
|
||
|
|
! This subroutine computes the conductivity function sigma(q, omega)
|
||
|
|
!
|
||
|
|
!
|
||
|
|
! Input parameters:
|
||
|
|
!
|
||
|
|
! * X : dimensionless factor --> X = q / (2 * k_F)
|
||
|
|
!
|
||
|
|
!
|
||
|
|
! Intermediate parameters:
|
||
|
|
!
|
||
|
|
! * RS : Wigner-Seitz radius (in units of a_0)
|
||
|
|
! * T : temperature in SI
|
||
|
|
!
|
||
|
|
!
|
||
|
|
! Output parameters:
|
||
|
|
!
|
||
|
|
! * E : energy array
|
||
|
|
! * CDVR : real part of the conductivity function
|
||
|
|
! * CDVI : imaginary part of the conductivity function
|
||
|
|
!
|
||
|
|
!
|
||
|
|
!
|
||
|
|
!
|
||
|
|
! Author : D. Sébilleau
|
||
|
|
!
|
||
|
|
! Last modified : 30 Apr 2021
|
||
|
|
!
|
||
|
|
!
|
||
|
|
USE DIMENSION_CODE, ONLY : NSIZE
|
||
|
|
USE REAL_NUMBERS, ONLY : ZERO,TWO,FOURTH,SMALL
|
||
|
|
USE FERMI_SI, ONLY : KF_SI
|
||
|
|
USE DF_VALUES, ONLY : ESTDY,EPS_T,D_FUNC
|
||
|
|
USE MATERIAL_PROP, ONLY : RS
|
||
|
|
USE EXT_FIELDS, ONLY : T,H
|
||
|
|
USE UTILITIES_3, ONLY : EPS_TO_SIGMA
|
||
|
|
!
|
||
|
|
USE E_GRID
|
||
|
|
!
|
||
|
|
USE DFUNC_STATIC
|
||
|
|
USE DFUNCT_STAN_DYNAMIC
|
||
|
|
USE DFUNCL_STAN_DYNAMIC
|
||
|
|
USE DFUNCL_MAGN_DYNAMIC
|
||
|
|
!
|
||
|
|
USE OUT_VALUES_1, ONLY : I_CD
|
||
|
|
USE PRINT_FILES, ONLY : IO_CD
|
||
|
|
!
|
||
|
|
IMPLICIT NONE
|
||
|
|
!
|
||
|
|
CHARACTER (LEN = 4) :: D_FUNCL,D_FUNCT
|
||
|
|
!
|
||
|
|
REAL (WP), INTENT(IN) :: X
|
||
|
|
REAL (WP) :: REPS,IEPS,EPSR,EPSI,RCDV,ICDV
|
||
|
|
REAL (WP) :: Z,EN,KS,A,NU
|
||
|
|
REAL (WP) :: Y
|
||
|
|
!
|
||
|
|
REAL (WP) :: FLOAT
|
||
|
|
!
|
||
|
|
INTEGER :: IE
|
||
|
|
!
|
||
|
|
Y = X + X ! q / k_F
|
||
|
|
!
|
||
|
|
IF(ESTDY == ' STATIC') THEN !
|
||
|
|
!
|
||
|
|
! Static susceptibility function
|
||
|
|
!
|
||
|
|
IF(EPS_T == 'LONG') THEN !
|
||
|
|
!
|
||
|
|
D_FUNCL = D_FUNC !
|
||
|
|
CALL DFUNCL_STATIC(X,D_FUNCL,REPS,IEPS) ! longitudinal eps
|
||
|
|
!
|
||
|
|
CALL EPS_TO_SIGMA(X,ZERO,REPS,IEPS,RCDV,ICDV) !
|
||
|
|
!
|
||
|
|
IF(I_CD == 1) THEN !
|
||
|
|
WRITE(IO_CD,*) Y,RCDV,ICDV !
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
ELSE !
|
||
|
|
D_FUNCT = D_FUNC !
|
||
|
|
CONTINUE ! transverse eps
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
ELSE !
|
||
|
|
!
|
||
|
|
! Dynamic suceptibility function
|
||
|
|
!
|
||
|
|
DO IE = 1, N_E ! energy loop
|
||
|
|
!
|
||
|
|
EN = E_MIN + FLOAT(IE - 1) * E_STEP ! E = hbar omega / E_F
|
||
|
|
!
|
||
|
|
Z = FOURTH * EN / (X * X) ! Z = omega / omega_q
|
||
|
|
!
|
||
|
|
IF(EPS_T == 'LONG') THEN ! longitudinal eps
|
||
|
|
!
|
||
|
|
D_FUNCL = D_FUNC !
|
||
|
|
IF(H < SMALL) THEN !
|
||
|
|
CALL DFUNCL_DYNAMIC(X,Z,RS,T,D_FUNCL,IE,REPS,IEPS) ! no magnetic field
|
||
|
|
ELSE !
|
||
|
|
CALL DFUNCL_DYNAMIC_M(X,Z,KS,A,NU,D_FUNCL,REPS,IEPS) ! magnetic field
|
||
|
|
END IF !
|
||
|
|
ELSE ! transverse eps
|
||
|
|
D_FUNCT = D_FUNC !
|
||
|
|
IF(H < SMALL) THEN !
|
||
|
|
CALL DFUNCT_DYNAMIC(X,Z,D_FUNCT,REPS,IEPS) ! no magnetic field
|
||
|
|
ELSE !
|
||
|
|
CONTINUE ! magnetic field
|
||
|
|
END IF !
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
CALL EPS_TO_SIGMA(X,Z,REPS,IEPS,RCDV,ICDV) !
|
||
|
|
!
|
||
|
|
IF(I_CD == 1) THEN ! writing to
|
||
|
|
WRITE(IO_CD,*) Y,EN,RCDV,ICDV ! file
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
END DO ! end of energy loop
|
||
|
|
!
|
||
|
|
END IF !
|
||
|
|
!
|
||
|
|
END SUBROUTINE CALC_CDV
|
||
|
|
!
|
||
|
|
END MODULE CALCULATORS_1
|