148 lines
5.1 KiB
Fortran
148 lines
5.1 KiB
Fortran
!
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!=======================================================================
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!
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MODULE ENERGIES_P
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!
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! This module defines the energies 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) :: E_0,E_X,E_X_HF,E_C,E_XC
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REAL (WP) :: E_HF,E_GS,E_KIN,E_POT
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!
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END MODULE ENERGIES_P
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!
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!=======================================================================
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!
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MODULE PRINT_ENERGIES_EL
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!
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! This module prints the energies 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_ENERGIES_MAT(X,I_SCREEN,K_SC,FF)
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!
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! This subroutine computes the different energies (per electron)
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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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! * I_SCREEN : switch for screened (=1) or unscreened (=0) Coulomb
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! * K_SC : screening momentum (in SI)
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! * FF : form factor
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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 : 28 Jul 2020
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!
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USE CALC_ENERGIES
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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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!
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USE ENERGIES_P
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!
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IMPLICIT NONE
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!
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REAL (WP) :: X,K_SC,FF
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!
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INTEGER :: I_SCREEN
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!
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IF(DMN == '3D') THEN !
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CALL ENERGIES_3D(X,EC_TYPE,RS,T,I_SCREEN,K_SC,E_0,E_X, & !
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E_X_HF,E_C,E_XC,E_HF,E_GS,E_KIN,E_POT) !
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ELSE IF(DMN == '2D') THEN !
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CALL ENERGIES_2D(X,EC_TYPE,RS,T,E_0,E_X,E_X_HF,E_C,E_XC, & !
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E_HF,E_GS,E_KIN,E_POT) !
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ELSE IF(DMN == '1D') THEN !
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CALL ENERGIES_1D(EC_TYPE,FF,RS,T,E_0,E_X,E_C,E_XC,E_HF, & !
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E_GS,E_KIN,E_POT) !
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END IF !
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!
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END SUBROUTINE CALC_ENERGIES_MAT
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!
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!=======================================================================
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!
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SUBROUTINE PRINT_ENERGIES(X,I_SCREEN,K_SC,FF)
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!
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! This subroutine prints the different energies (per electron)
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! in the log file
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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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! * I_SCREEN : switch for screened (=1) or unscreened (=0) Coulomb
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! * K_SC : screening momentum (in SI)
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! * FF : form factor
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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 : 28 Jul 2020
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!
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!
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USE ENE_CHANGE, ONLY : EV
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!
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USE ENERGIES_P
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!
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IMPLICIT NONE
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!
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REAL (WP) :: TEST
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REAL (WP) :: X,K_SC,FF
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!
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INTEGER :: LOGF
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INTEGER :: I_SCREEN
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!
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LOGF=6 ! log file unit
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!
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TEST=90000.0E0_WP !
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!
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CALL CALC_ENERGIES_MAT(X,I_SCREEN,K_SC,FF) !
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!
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WRITE(LOGF,17) !
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WRITE(LOGF,7) !
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WRITE(LOGF,27) !
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!
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WRITE(LOGF,10) E_0/EV !
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WRITE(LOGF,20) E_X/EV !
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WRITE(LOGF,30) E_X_HF/EV !
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WRITE(LOGF,40) E_C/EV !
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WRITE(LOGF,50) E_XC/EV !
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WRITE(LOGF,60) E_HF/EV !
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WRITE(LOGF,70) E_GS/EV !
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WRITE(LOGF,80) E_KIN/EV !
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WRITE(LOGF,90) E_POT/EV !
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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,'energy of non-interacting electron : ',F8.3,' eV',4X,'|')
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20 FORMAT(5X,'|',5X,'exchange energy (1st order) : ',F8.3,' eV',4X,'|')
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30 FORMAT(5X,'|',5X,'exchange energy (Hartree-Fock) : ',F8.3,' eV',4X,'|')
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40 FORMAT(5X,'|',5X,'correlation energy : ',F8.3,' eV',4X,'|')
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50 FORMAT(5X,'|',5X,'exchange and correlation energy : ',F8.3,' eV',4X,'|')
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60 FORMAT(5X,'|',5X,'Hartree-Fock energy : ',F8.3,' eV',4X,'|')
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70 FORMAT(5X,'|',5X,'ground state energy : ',F8.3,' eV',4X,'|')
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80 FORMAT(5X,'|',5X,'kinetic energy : ',F8.3,' eV',4X,'|')
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90 FORMAT(5X,'|',5X,'potential energy : ',F8.3,' eV',4X,'|')
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!
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7 FORMAT(5X,'|',10X,'Energies at q = 0 : ',27X,'|')
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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_ENERGIES
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!
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END MODULE PRINT_ENERGIES_EL
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