155 lines
6.9 KiB
Fortran
155 lines
6.9 KiB
Fortran
!
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!=======================================================================
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!
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MODULE THERMODYNAMICS_P
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!
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! This module defines the thermodynamical parameters
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!
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USE ACCURACY_REAL
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!
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IMPLICIT NONE
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!
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REAL (WP) :: PP,MU,K0,K,BM,U_IN,U_EX,F_FR
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!
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END MODULE THERMODYNAMICS_P
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!
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!=======================================================================
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!
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!
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!=======================================================================
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!
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MODULE PRINT_THERMODYNAMICS
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!
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! This module prints the thermodynamics properties in the log file
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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_THERMODYNAMICS_PROP
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!
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USE MATERIAL_PROP, ONLY : RS,DMN
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USE EXT_FIELDS, ONLY : T
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USE ENERGIES, ONLY : EC_TYPE
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USE THERMODYNAMIC_QUANTITIES
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!
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USE THERMODYNAMICS_P
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IMPLICIT NONE
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!
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IF(DMN == '3D') THEN !
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CALL THERMODYNAMICS_3D(EC_TYPE,RS,T,PP,MU,K0,K,BM, & !
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U_IN,U_EX,F_FR) !
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ELSE IF(DMN == '2D') THEN !
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CONTINUE !
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ELSE IF(DMN == '1D') THEN !
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CONTINUE !
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END IF !
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!
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END SUBROUTINE CALC_THERMODYNAMICS_PROP
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!
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!=======================================================================
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!
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SUBROUTINE PRINT_THERMODYNAMICS_PROP
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!
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! This subroutine prints the thermodynamics properties in the log file
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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 : 29 Jul 2020
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!
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!
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USE ENE_CHANGE, ONLY : EV
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USE EXT_FIELDS, ONLY : T
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!
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USE THERMODYNAMICS_P
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!
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REAL (WP) :: TEST
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!
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INTEGER :: LOGF
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LOGF=6 ! log file unit
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TEST=90000.0E0_WP !
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CALL CALC_THERMODYNAMICS_PROP !
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WRITE(LOGF,17) !
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WRITE(LOGF,7) T !
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WRITE(LOGF,27) !
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!
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IF(K0 <= TEST) THEN !
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WRITE(LOGF,10) K0 !
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ELSE !
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WRITE(LOGF,15) K0 !
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END IF !
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IF(K <= TEST) THEN !
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WRITE(LOGF,20) K !
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ELSE !
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WRITE(LOGF,25) K !
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END IF !
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IF(BM <= TEST) THEN !
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WRITE(LOGF,30) BM !
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ELSE !
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WRITE(LOGF,35) BM !
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END IF !
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IF(U_IN/EV <= TEST) THEN !
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WRITE(LOGF,40) U_IN/EV !
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ELSE !
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WRITE(LOGF,45) U_IN/EV !
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END IF !
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IF(U_EX/EV <= TEST) THEN !
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WRITE(LOGF,50) U_EX/EV !
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ELSE !
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WRITE(LOGF,55) U_EX/EV !
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END IF !
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IF(F_FR/EV <= TEST) THEN !
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WRITE(LOGF,60) F_FR/EV !
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ELSE !
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WRITE(LOGF,65) F_FR/EV !
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END IF !
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IF(PP <= TEST) THEN !
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WRITE(LOGF,70) PP !
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ELSE !
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WRITE(LOGF,75) PP !
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END IF !
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IF(MU/EV <= TEST) THEN !
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WRITE(LOGF,80) MU/EV !
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ELSE !
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WRITE(LOGF,85) MU/EV !
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END IF !
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!
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WRITE(LOGF,77) !
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!
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! Formats:
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!
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10 FORMAT(5X,'|',5X,'compressibility (non-interacting) x n : ',F8.3,' SI |')
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20 FORMAT(5X,'|',5X,'compressibility x n : ',F8.3,' SI |')
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30 FORMAT(5X,'|',5X,'bulk modulus : ',F8.3,' Pa |')
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40 FORMAT(5X,'|',5X,'internal energy per electron : ',F8.3,' eV |')
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50 FORMAT(5X,'|',5X,'excess internal energy per el. / k_B T: ',F8.3,' eV |')
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60 FORMAT(5X,'|',5X,'Helmoltz free energy per electron : ',F8.3,' eV |')
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70 FORMAT(5X,'|',5X,'electron pressure : ',F8.3,' SI |')
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80 FORMAT(5X,'|',5X,'chemical potential : ',F8.3,' SI |')
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!
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15 FORMAT(5X,'|',5X,'compressibility (non-interacting) x n : ',E12.6,' SI |')
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25 FORMAT(5X,'|',5X,'compressibility x n : ',E12.6,' SI |')
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35 FORMAT(5X,'|',5X,'bulk modulus : ',E12.6,' Pa |')
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45 FORMAT(5X,'|',5X,'internal energy per electron : ',E12.6,' eV |')
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55 FORMAT(5X,'|',5X,'excess internal energy per el. / k_B T: ',E12.6,' eV |')
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65 FORMAT(5X,'|',5X,'Helmoltz free energy per electron : ',E12.6,' eV |')
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75 FORMAT(5X,'|',5X,'electron pressure : ',E12.6,' SI |')
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85 FORMAT(5X,'|',5X,'chemical potential : ',E12.6,' SI |')
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!
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7 FORMAT(5X,'|',10X,'Thermodynamics properties at T = ',F8.3,' °K : |')
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17 FORMAT(6X,'_________________________________________________________')
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27 FORMAT(5X,'| |')
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77 FORMAT(5X,'|_________________________________________________________|',/)
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!
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END SUBROUTINE PRINT_THERMODYNAMICS_PROP
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!
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ENDMODULE PRINT_THERMODYNAMICS
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