216 lines
7.1 KiB
Fortran
216 lines
7.1 KiB
Fortran
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!=======================================================================
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!
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MODULE CALCULATORS_7
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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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! * Exchange energy : CALC_EXX
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! * Exchange-correlation energy : CALC_EXC
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! * correlation energy : CALC_ECO
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! * kinetic energy : CALC_KIN
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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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SUBROUTINE CALC_EXX
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!
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! This subroutine computes the exchange energy
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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 : 14 Dec 2020
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!
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!
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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 EXCHANGE_ENERGIES
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!
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USE ENE_CHANGE, ONLY : RYD
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!
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USE ENERGIES, ONLY : EX_TYPE
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USE SPIN_POLARIZATION
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!
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USE OUT_VALUES_7, ONLY : I_EX
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USE PRINT_FILES, ONLY : IO_EX
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!
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REAL (WP) :: E_EX
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!
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IF(DMN == '3D') THEN !
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E_EX = EX_3D(EX_TYPE,IMODE,RS,T,XI) !
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ELSE IF(DMN == '2D') THEN !
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CONTINUE ! not implemented yet
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ELSE IF(DMN == '1D') THEN !
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CONTINUE ! not implemented yet
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END IF !
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!
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IF(I_EX == 1) THEN !
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WRITE(IO_EX,*) RS,T,E_EX * RYD ! exchange energy in eV
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END IF !
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!
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END SUBROUTINE CALC_EXX
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!
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!=======================================================================
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!
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SUBROUTINE CALC_EXC
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!
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! This subroutine computes the exchange and correlation energy
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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 : 14 Dec 2020
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!
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!
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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 XC_ENERGIES
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!
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USE ENE_CHANGE, ONLY : RYD
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!
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USE ENERGIES, ONLY : FXC_TYPE,EXC_TYPE
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!
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USE OUT_VALUES_7, ONLY : I_XC
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USE PRINT_FILES, ONLY : IO_XC
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!
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IMPLICIT NONE
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!
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REAL (WP) :: E_XC
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!
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IF(EXC_TYPE /= 'NO') THEN !
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!
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! Exchange and correlation energy functionals (EXC_TYPE)
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!
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IF(DMN == '3D') THEN !
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E_XC = EXC_3D(EXC_TYPE,RS,T) !
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ELSE IF(DMN == '2D') THEN !
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CONTINUE ! not implemented yet
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ELSE IF(DMN == '1D') THEN !
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CONTINUE ! not implemented yet
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END IF !
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!
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ELSE !
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!
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! Exchange and correlation free energy functionals (FXC_TYPE)
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!
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IF(DMN == '3D') THEN !
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CALL FXC_TO_EXC_3D(FXC_TYPE,RS,T,E_XC) !
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ELSE IF(DMN == '2D') THEN !
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CONTINUE ! not implemented yet
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ELSE IF(DMN == '1D') THEN !
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CONTINUE ! not implemented yet
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END IF !
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!
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END IF
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!
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IF(I_XC == 1) THEN !
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WRITE(IO_XC,*) RS,T,E_XC * RYD ! XC energy in eV
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END IF !
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!
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END SUBROUTINE CALC_EXC
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!
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!=======================================================================
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!
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SUBROUTINE CALC_ECO
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!
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! This subroutine computes the correlation energy
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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 : 14 Dec 2020
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!
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!
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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 CORRELATION_ENERGIES
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!
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USE ENE_CHANGE, ONLY : RYD
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!
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USE ENERGIES, ONLY : EC_TYPE
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USE SPIN_POLARIZATION
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!
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USE OUT_VALUES_7, ONLY : I_EC
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USE PRINT_FILES, ONLY : IO_EC
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!
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IMPLICIT NONE
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!
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REAL (WP) :: E_CORR
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!
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IF(DMN == '3D') THEN !
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E_CORR = EC_3D(EC_TYPE,IMODE,RS,T) !
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ELSE IF(DMN == '2D') THEN !
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E_CORR = EC_2D(EC_TYPE,RS,T) !
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ELSE IF(DMN == '1D') THEN !
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E_CORR = EC_1D(EC_TYPE,RS,T) !
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END IF !
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!
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IF(I_EC == 1) THEN !
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WRITE(IO_EC,*) RS,T,E_CORR * RYD ! correlation energy in eV
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END IF !
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!
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END SUBROUTINE CALC_ECO
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!
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!=======================================================================
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!
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SUBROUTINE CALC_KIN
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!
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! This subroutine computes the kinetic energy
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!
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!
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! Reference: H. T. Tran and J. P. Perdew, Am. J. Phys. 1048-1061 (2003)
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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 : 14 Dec 2020
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!
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!
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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 KINETIC_ENERGIES
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!
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USE ENE_CHANGE, ONLY : RYD
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!
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USE ENERGIES, ONLY : EK_TYPE
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USE SPIN_POLARIZATION
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!
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USE OUT_VALUES_7, ONLY : I_EK
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USE PRINT_FILES, ONLY : IO_EK
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!
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IMPLICIT NONE
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!
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REAL (WP) :: E_KIN
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REAL (WP) :: ALPHA
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!
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IF(DMN == '3D') THEN !
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E_KIN = EK_3D(EK_TYPE,RS,T,XI) !
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ELSE IF(DMN == '2D') THEN !
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CONTINUE ! not implemented yet
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ELSE IF(DMN == '1D') THEN !
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CONTINUE ! not implemented yet
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END IF !
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!
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IF(I_EK == 1) THEN !
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WRITE(IO_EK,*) RS,E_KIN * RYD ! kinetic energy in eV
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END IF !
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!
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END SUBROUTINE CALC_KIN
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!
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END MODULE CALCULATORS_7
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