totale.f90 11.2 KB
Newer Older
1 2 3 4 5
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
6 7
MODULE m_totale
CONTAINS
Daniel Wortmann's avatar
Daniel Wortmann committed
8
  SUBROUTINE totale(mpi,atoms,sphhar,stars,vacuum,DIMENSION, &
9
       sym,input,noco,cell,oneD, xcpot,hybrid,vTot,vCoul,it,den,results)
10 11
    !
    !     ***************************************************
12
    !     subroutine calculates the total energy 
13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43
    !     ***************************************************
    !     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 
44
    USE m_constants
45 46 47
    USE m_force_a4
    USE m_force_a3
    USE m_forcew
48
    USE m_cdn_io
49
    USE m_types
Gregor Michalicek's avatar
Gregor Michalicek committed
50
    USE m_xmlOutput
51
    IMPLICIT NONE
Daniel Wortmann's avatar
Daniel Wortmann committed
52
    TYPE(t_mpi),INTENT(IN)          :: mpi
53
    TYPE(t_results),INTENT(INOUT)   :: results
54
    CLASS(t_xcpot),INTENT(IN)       :: xcpot
55 56 57 58 59 60 61 62 63 64
    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
65
    TYPE(t_dimension),INTENT(IN)    :: dimension
66
    TYPE(t_potden),INTENT(IN)       :: vTot,vCoul
67
    TYPE(t_potden),INTENT(IN)       :: den
68 69 70
    !     ..
    !     .. Scalar Arguments ..
    INTEGER,INTENT (IN) :: it      
71 72 73

    ! Local type instances

74
    !     .. Local Scalars ..
75
    REAL rhs,totz, eigSum, fermiEnergyTemp
76
    INTEGER n,j,nt,i, archiveType
77
    LOGICAL l_qfix
78 79

    !     .. Local Arrays ..
80
    REAL vmd(atoms%ntype),zintn_r(atoms%ntype)
81
    REAL dpj(atoms%jmtd),mt(atoms%jmtd,atoms%ntype)
82
    CHARACTER(LEN=20) :: attributes(3)
83

84
    !CALL den%init(stars,atoms,sphhar,vacuum,noco,oneD,input%jspins,.FALSE.,POTDEN_TYPE_DEN)
Daniel Wortmann's avatar
Daniel Wortmann committed
85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119
    IF (mpi%irank==0) THEN
       WRITE (6,FMT=8000)
8000   FORMAT (/,/,/,5x,'t o t a l  e n e r g y')
       !
       !      ---> sum of eigenvalues (core, semicore and valence states)
       !
       eigSum = results%seigscv + results%seigc
       results%tote = eigSum
       WRITE (6,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
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
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
8040   FORMAT (/,10x,'charge density-ex.-corr.energy density integral=', t40,f20.10)
       !
       !      ---> Fock exchange contribution 
       !
       IF (xcpot%is_hybrid()) THEN
          !IF (xcpot%is_name("exx")) THEN
          !   results%tote = results%tote + 0.5e0*results%te_hfex%valence
          !ELSE
120
          results%tote = results%tote - 0.5e0*results%te_hfex%valence + 0.5e0*results%te_hfex%core
Daniel Wortmann's avatar
Daniel Wortmann committed
121
          !END IF
122 123 124 125
          WRITE (6,FMT=8100)  0.5e0*results%te_hfex%valence
          WRITE (6,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)
Daniel Wortmann's avatar
Daniel Wortmann committed
126
       ENDIF
127 128


Daniel Wortmann's avatar
Daniel Wortmann committed
129 130 131 132 133
       !     ----> VM terms
       !     ---> reload the density
       !
       !archiveType = CDN_ARCHIVE_TYPE_CDN1_const
       !IF (noco%l_noco) archiveType = CDN_ARCHIVE_TYPE_CDN_const
134

Daniel Wortmann's avatar
Daniel Wortmann committed
135 136
       !CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
       !                 CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,den)
137

138

Daniel Wortmann's avatar
Daniel Wortmann committed
139 140
       ! CLASSICAL HELLMAN-FEYNMAN FORCE
       CALL force_a3(atoms,sphhar, input, den%mt,vCoul%mt, results%force)
141

Daniel Wortmann's avatar
Daniel Wortmann committed
142 143 144
       IF (input%l_f) THEN
          ! core contribution to force: needs TOTAL POTENTIAL and core charge
          CALL force_a4(atoms,sphhar,input,dimension, vTot%mt, results%force)
145

Daniel Wortmann's avatar
Daniel Wortmann committed
146
       ENDIF
147

Daniel Wortmann's avatar
Daniel Wortmann committed
148 149 150
       !-for
       !     ---> add spin-up and spin-down charge density for lh=0
       !
151
       mt=0.0
Daniel Wortmann's avatar
Daniel Wortmann committed
152 153 154 155
       DO  n = 1,atoms%ntype
          DO  i = 1,atoms%jri(n)
             mt(i,n) = den%mt(i,0,n,1) + den%mt(i,0,n,input%jspins)
          ENDDO
156
       ENDDO
Daniel Wortmann's avatar
Daniel Wortmann committed
157 158 159 160 161 162 163 164 165 166 167 168
       IF (input%jspins.EQ.1) mt=mt/2 !we just added the same value twice

       !
       ! ----> coulomb interaction between electrons and nuclei of different m.t.s
       !
       DO  n = 1,atoms%ntype
          DO  j = 1,atoms%jri(n)
             dpj(j) = mt(j,n)/atoms%rmsh(j,n)
          ENDDO
          CALL intgr3(dpj,atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),rhs)
          !
          zintn_r(n) = atoms%neq(n)*atoms%zatom(n)*sfp_const*rhs/2.
169 170
          results%tote = results%tote - zintn_r(n)
          !
Daniel Wortmann's avatar
Daniel Wortmann committed
171 172 173 174 175 176
          WRITE (6,FMT=8045) zintn_r(n)
          CALL intgr3(mt(1,n),atoms%rmsh(1,n),atoms%dx(n),atoms%jri(n),totz)
          vmd(n) = atoms%rmt(n)*vCoul%mt(atoms%jri(n),0,n,1)/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)
          results%tote = results%tote + vmd(n)
177
       ENDDO
Daniel Wortmann's avatar
Daniel Wortmann committed
178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232
       IF (atoms%n_u.GT.0) THEN
          WRITE ( 6,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
       ELSE
          WRITE ( 6,FMT=8061) results%tote
       END IF
       !
       !     ---> 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 ( 6,FMT=8070) results%tote-results%ts
          WRITE ( 6,FMT=8080) results%tote-0.5e0*results%ts
       ELSE
          WRITE ( 6,FMT=8066) results%ts
          WRITE ( 6,FMT=8071) results%tote-results%ts
          WRITE ( 6,FMT=8081) results%tote-0.5e0*results%ts
       END IF

       WRITE(attributes(1),'(f20.10)') results%tote
       WRITE(attributes(2),'(a)') 'Htr'
       WRITE(attributes(3),'(a)') 'HF'
       IF (hybrid%l_calhf) THEN
          CALL openXMLElementForm('totalEnergy',(/'value  ','units  ','comment'/),attributes,reshape((/40,20/),(/1,2/)))
       ELSE
          CALL openXMLElementForm('totalEnergy',(/'value','units'/),attributes(1:2),reshape((/40,20/),(/1,2/)))
       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('dftUCorrection',(/'value'/),(/results%e_ldau/),reshape((/34,20/),(/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/)))
       CALL closeXMLElement('totalEnergy')
Daniel Wortmann's avatar
Daniel Wortmann committed
233 234
8060   FORMAT (/,/,' ---->    total energy=',t40,f20.10,' htr')
8061   FORMAT (/,/,' ----> HF total energy=',t40,f20.10,' htr')
Daniel Wortmann's avatar
Daniel Wortmann committed
235 236 237 238 239 240 241
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',&
Daniel Wortmann's avatar
Daniel Wortmann committed
242
            /,' ---->    total electron energy=',t40,f20.10,' htr')
Daniel Wortmann's avatar
Daniel Wortmann committed
243
8081   FORMAT (/,/,'      extrapolation for T->0',&
Daniel Wortmann's avatar
Daniel Wortmann committed
244
            /,' ----> HF total electron energy=',t40,f20.10,' htr')
Daniel Wortmann's avatar
Daniel Wortmann committed
245
8090   FORMAT (/,/,' ---->    correction for lda+U =',t40,f20.10,' htr')
246
    ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
247
    CALL force_w(mpi,input,atoms,sym,results,cell,oneD,vacuum)
248 249 250

  END SUBROUTINE totale
END MODULE m_totale