totale.f90 12.6 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
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MODULE m_totale
CONTAINS
  SUBROUTINE totale(atoms,sphhar,stars,vacuum, &
       sym,input,noco,cell,oneD, xcpot,hybrid, it,results)
    !
    !     ***************************************************
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    !     subroutine calculates the total energy 
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    !     ***************************************************
    !     single particle energies
    !     SEIGC  sum of the eigenvalues of the core states
    !            calculated in cdngen.f
    !     SEIGSCV  sum of the eigenvalues of the semicore and valence states
    !              calculated in fermie.f 
    !     TS         : entropy contribution to the free energy
    !     SEIGC,SEIGSCV, TS are calculated in fermie.f
    !     ***************************************************
    !     TE_VCOUL  :   charge density-coulomb potential integral
    !     TE_VEFF:   charge density-effective potential integral
    !     TE_EXC :   charge density-ex-corr.energy density integral
    !                 exchange-correlation energy
    !     TE_VCOUL,TE_VEFF,TE_EXC are calculated in vgen.f
    !     VMD :   Madelung term
    !     ***************************************************
    !     TOTE    :   total energy due to all electrons
    !     TOTE = SEIGC + SEIGSCV + TE_VCOUL/2 -TE_VEFF + TE_EXC + VMD
    !
    !     if HF calculation/hybrid-functional calculation :
    !     TOTE = SEIGC + SEIGSCV + TE_VCOUL/2 -TE_VEFF + TE_EXC_loc + VMD - 1/2 E_FOCK
    !
    !     E_FOCK: sum of diagonal elements of fock matrix
    !
    !     ***************************************************
    !     FREE ENRGY: F = TOTE - TS
    !     total electron energy extrapolated for T->0
    !     E0 = TOTE - TS/2
    !     ***************************************************
    !
    USE m_intgr    , ONLY : intgr3 
    USE m_constants, ONLY : sfp_const
    USE m_force_a4
    USE m_force_a3
    USE m_forcew
    USE m_loddop
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    USE m_cdn_io
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    USE m_icorrkeys
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    USE m_types
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    USE m_xmlOutput
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    IMPLICIT NONE

    TYPE(t_results),INTENT(INOUT)   :: results
    TYPE(t_xcpot),INTENT(IN)        :: xcpot
    TYPE(t_oneD),INTENT(IN)         :: oneD
    TYPE(t_hybrid),INTENT(IN)       :: hybrid
    TYPE(t_input),INTENT(IN)        :: input
    TYPE(t_vacuum),INTENT(IN)       :: vacuum
    TYPE(t_noco),INTENT(IN)         :: noco
    TYPE(t_sym),INTENT(IN)          :: sym
    TYPE(t_stars),INTENT(IN)        :: stars
    TYPE(t_cell),INTENT(IN)         :: cell
    TYPE(t_sphhar),INTENT(IN)       :: sphhar
    TYPE(t_atoms),INTENT(IN)        :: atoms
    !     ..
    !     .. Scalar Arguments ..
    INTEGER,INTENT (IN) :: it      
    !     ..
    !     .. Local Scalars ..
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    REAL rhs,totz, eigSum
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    INTEGER n,j,nt,iter,i, archiveType
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    !     .. Local Arrays ..
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    REAL vmd(atoms%ntype),zintn_r(atoms%ntype)
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    REAL dpj(atoms%jmtd)
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    COMPLEX :: cdom(1),cdomvz(1,1),cdomvxy(1,1,1)
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    CHARACTER(LEN=20) :: attributes(3)
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    !.....density
    REAL,    ALLOCATABLE :: rho(:,:,:,:),rht(:,:,:)
    COMPLEX, ALLOCATABLE :: qpw(:,:),rhtxy(:,:,:,:)
    !.....potential
    REAL,    ALLOCATABLE :: vr(:,:,:,:),vz(:,:,:)
    COMPLEX, ALLOCATABLE :: vpw(:,:),vxy(:,:,:,:)
    !     ..
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    ALLOCATE ( rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins),rht(vacuum%nmzd,2,input%jspins),&
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         qpw(stars%n3d,input%jspins),rhtxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,input%jspins),&
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         vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,input%jspins),vz(vacuum%nmzd,2,input%jspins),&
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         vpw(stars%n3d,input%jspins),vxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,input%jspins) )
    !
    WRITE (6,FMT=8000)
    WRITE (16,FMT=8000)
8000 FORMAT (/,/,/,5x,'t o t a l  e n e r g y')
    !
    !      ---> sum of eigenvalues (core, semicore and valence states)
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    !
    eigSum = results%seigscv + results%seigc
    results%tote = eigSum
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    WRITE (6,FMT=8010) results%tote
    WRITE (16,FMT=8010) results%tote
8010 FORMAT (/,10x,'sum of eigenvalues =',t40,f20.10)
    !
    !      ---> add contribution of coulomb potential
    !
    results%tote = results%tote + 0.5e0*results%te_vcoul
    WRITE (6,FMT=8020) results%te_vcoul
    WRITE (16,FMT=8020) results%te_vcoul
8020 FORMAT (/,10x,'density-coulomb potential integral =',t40,f20.10)
    !
    !      ---> add contribution of effective potential
    !
    results%tote = results%tote - results%te_veff
    WRITE (6,FMT=8030) results%te_veff
    WRITE (16,FMT=8030) results%te_veff
8030 FORMAT (/,10x,'density-effective potential integral =',t40,f20.10)
    !
    !      ---> add contribution of exchange-correlation energy
    !
    results%tote = results%tote + results%te_exc
    WRITE (6,FMT=8040) results%te_exc
    WRITE (16,FMT=8040) results%te_exc
8040 FORMAT (/,10x,'charge density-ex.-corr.energy density integral=', t40,f20.10)
    !
    !      ---> Fock exchange contribution 
    !
    IF( xcpot%icorr .EQ. icorr_hf .OR. xcpot%icorr .EQ. icorr_pbe0 &
             .OR. xcpot%icorr .EQ. icorr_hse .OR. xcpot%icorr .EQ. icorr_vhse ) THEN
       results%tote = results%tote - 0.5e0*results%te_hfex%valence + 0.5e0*results%te_hfex%core
    ELSE IF ( xcpot%icorr .EQ. icorr_exx ) THEN
       results%tote = results%tote + 0.5e0*results%te_hfex%valence
    END IF
    WRITE (6,FMT=8100)  0.5e0*results%te_hfex%valence
    WRITE (16,FMT=8100) 0.5e0*results%te_hfex%valence
    WRITE (6,FMT=8101)  0.5e0*results%te_hfex%core
    WRITE (16,FMT=8101) 0.5e0*results%te_hfex%core
8100 FORMAT (/,10x,'Fock-exchange energy (valence)=',t40,f20.10)
8101 FORMAT (10x,'Fock-exchange energy (core)=',t40,f20.10)


    !     ----> VM terms
    !     ---> reload the density
    !
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    archiveType = CDN_ARCHIVE_TYPE_CDN1_const
    IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_CDN_const

    CALL readDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,&
                     CDN_INPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)

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    !+for
    !     ---> reload the COULOMB potential
    !
    OPEN (11,file='potcoul',form='unformatted',status='old')
    REWIND 11
    CALL loddop(stars,vacuum,atoms,sphhar, input,sym,&
                     11, iter,vr,vpw,vz,vxy)
    CLOSE (11)
    !
    !     CLASSICAL HELLMAN-FEYNMAN FORCE
    !
    CALL force_a3(atoms,sphhar, input, rho,vr, results%force)
    !
    IF (input%l_f) THEN
       !
       !       core contribution to force: needs TOTAL POTENTIAL and core charge
       OPEN (8,file='pottot',form='unformatted',status='old')
       REWIND 8
       CALL loddop(stars,vacuum,atoms,sphhar, input,sym,&
                          8, iter,vr,vpw,vz,vxy)
       CLOSE (8)
       !
       CALL force_a4(atoms,sphhar,input, vr, results%force)
       !
    ENDIF
    !

    !-for
    !     ---> add spin-up and spin-down charge density for lh=0
    !
    IF (input%jspins.EQ.2) THEN
       DO  n = 1,atoms%ntype
          DO  i = 1,atoms%jri(n)
             rho(i,0,n,1) = rho(i,0,n,1) + rho(i,0,n,input%jspins)
          ENDDO
       ENDDO
    END IF
    !
    ! ----> coulomb interaction between electrons and nuclei of different m.t.s
    !
    DO  n = 1,atoms%ntype
       DO  j = 1,atoms%jri(n)
          dpj(j) = rho(j,0,n,1)/atoms%rmsh(j,n)
       ENDDO
       CALL intgr3(dpj,atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),rhs)
       !
       results%tote = results%tote - atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
       !
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       zintn_r(n) = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
       WRITE (6,FMT=8045) zintn_r(n)
       WRITE (16,FMT=8045) zintn_r(n)
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       CALL intgr3(rho(1,0,n,1),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),totz)
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       vmd(n) = atoms%rmt(n)*atoms%vr0(n)/sfp_const + atoms%zatom(n) - totz*sfp_const
       vmd(n) = -atoms%neq(n)*atoms%zatom(n)*vmd(n)/ (2.*atoms%rmt(n))
       WRITE (6,FMT=8050) n,vmd(n)
       WRITE (16,FMT=8050) n,vmd(n)
       results%tote = results%tote + vmd(n)
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    ENDDO
    IF (atoms%n_u.GT.0) THEN
       WRITE ( 6,FMT=8090) results%e_ldau
       WRITE (16,FMT=8090) results%e_ldau
       results%tote = results%tote - results%e_ldau             ! gu test
    ENDIF
    ! print 'HF' before total energy to make it grepable
    IF ( .NOT. hybrid%l_calhf ) THEN
       WRITE ( 6,FMT=8060) results%tote
       WRITE (16,FMT=8060) results%tote
    ELSE
       WRITE ( 6,FMT=8061) results%tote
       WRITE (16,FMT=8061) results%tote
    END IF

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    CALL force_w(input,atoms,sym,results,cell,oneD,vacuum)
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    !
    !     ---> calculate the free energy and the ground state energy,
    !          extrapolated for T->0
    !
    ! print 'HF' before all energies to make them grepable
    IF ( .NOT. hybrid%l_calhf ) THEN
       WRITE ( 6,FMT=8065) results%ts
       WRITE (16,FMT=8065) results%ts
       WRITE ( 6,FMT=8070) results%tote-results%ts
       WRITE (16,FMT=8070) results%tote-results%ts
       WRITE ( 6,FMT=8080) results%tote-0.5e0*results%ts
       WRITE (16,FMT=8080) results%tote-0.5e0*results%ts
    ELSE
       WRITE ( 6,FMT=8066) results%ts
       WRITE (16,FMT=8066) results%ts
       WRITE ( 6,FMT=8071) results%tote-results%ts
       WRITE (16,FMT=8071) results%tote-results%ts
       WRITE ( 6,FMT=8081) results%tote-0.5e0*results%ts
       WRITE (16,FMT=8081) results%tote-0.5e0*results%ts
    END IF
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    WRITE(attributes(1),'(f20.10)') results%tote
    WRITE(attributes(2),'(a)') 'Htr'
    WRITE(attributes(3),'(a)') 'HF'
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    IF (hybrid%l_calhf) THEN
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       CALL openXMLElementForm('totalEnergy',(/'value  ','units  ','comment'/),attributes,reshape((/40,20/),(/1,2/)))
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    ELSE
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       CALL openXMLElementForm('totalEnergy',(/'value','units'/),attributes(1:2),reshape((/40,20/),(/1,2/)))
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    END IF
    CALL openXMLElementFormPoly('sumOfEigenvalues',(/'value'/),(/eigSum/),reshape((/32,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('coreElectrons',(/'value'/),(/results%seigc/),reshape((/32,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('valenceElectrons',(/'value'/),(/results%seigscv/),reshape((/29,20/),(/1,2/)))
    CALL closeXMLElement('sumOfEigenvalues')
    CALL writeXMLElementFormPoly('densityCoulombPotentialIntegral',(/'value'/),(/results%te_vcoul/),reshape((/17,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('densityEffectivePotentialIntegral',(/'value'/),(/results%te_veff/),reshape((/15,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('chargeDenXCDenIntegral',(/'value'/),(/results%te_exc/),reshape((/26,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('FockExchangeEnergyValence',(/'value'/),(/0.5e0*results%te_hfex%valence/),reshape((/23,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('FockExchangeEnergyCore',(/'value'/),(/0.5e0*results%te_hfex%core/),reshape((/26,20/),(/1,2/)))
    DO  n = 1,atoms%ntype
       CALL openXMLElementPoly('atomTypeDependentContributions',(/'atomType'/),(/n/))
       CALL writeXMLElementFormPoly('electronNucleiInteractionDifferentMTs',(/'value'/),(/zintn_r(n)/),reshape((/8,20/),(/1,2/)))
       CALL writeXMLElementFormPoly('MadelungTerm',(/'value'/),(/vmd(n)/),reshape((/33,20/),(/1,2/)))
       CALL closeXMLElement('atomTypeDependentContributions')
    END DO
    IF (atoms%n_u.GT.0) THEN
       CALL writeXMLElementFormPoly('dft+uCorrection',(/'value'/),(/results%e_ldau/),reshape((/32,20/),(/1,2/)))
    END IF
    CALL writeXMLElementFormPoly('tkbTimesEntropy',(/'value'/),(/results%ts/),reshape((/33,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('freeEnergy',(/'value'/),(/results%tote-results%ts/),reshape((/38,20/),(/1,2/)))
    CALL writeXMLElementFormPoly('extrapolationTo0K',(/'value'/),(/results%tote-0.5e0*results%ts/),reshape((/31,20/),(/1,2/)))
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    CALL closeXMLElement('totalEnergy')
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8060 FORMAT (/,/,' ---->    input%total energy=',t40,f20.10,' htr')
8061 FORMAT (/,/,' ----> HF input%total energy=',t40,f20.10,' htr')
8050 FORMAT (/,10x,'Madelung term for atom type:',i3,t40,f20.10)
8045 FORMAT (/,10x,'el.-nucl. inter. diff. m.t.',t40,f20.10)
8065 FORMAT (/,/,' ---->    (input%tkb*entropy) TS=',t40,f20.10,' htr')
8066 FORMAT (/,/,' ----> HF (input%tkb*entropy) TS=',t40,f20.10,' htr')
8070 FORMAT (/,/,' ---->    free energy=',t40,f20.10,' htr')
8071 FORMAT (/,/,' ----> HF free energy=',t40,f20.10,' htr')
8080 FORMAT (/,/,'      extrapolation for T->0',&
               /,' ---->    input%total electron energy=',t40,f20.10,' htr')
8081 FORMAT (/,/,'      extrapolation for T->0',&
               /,' ----> HF input%total electron energy=',t40,f20.10,' htr')
8090 FORMAT (/,/,' ---->    correction for lda+U =',t40,f20.10,' htr')

    DEALLOCATE ( rho,rht,qpw,rhtxy,vr,vz,vpw,vxy )

  END SUBROUTINE totale
END MODULE m_totale