enpara.f90 14.5 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95
      MODULE m_enpara
      use m_juDFT
      USE m_constants
!     *************************************************************
!     Module containing three subroutines
!     r_enpara: read enpara file
!     w_enpara: write enpara file
!     mix_enpara: calculate new energy parameters
!     *************************************************************
      CONTAINS
      SUBROUTINE w_enpara(   &
     &                    atoms,jspin,film,&
     &                    enpara,&
     &                    id)
!
! write enpara-file
!
      USE m_types
      IMPLICIT NONE
      
      INTEGER, INTENT (IN) :: jspin,id
      LOGICAL,INTENT(IN)   :: film
      TYPE(t_atoms),INTENT(IN) :: atoms
      TYPE(t_enpara),INTENT(IN) :: enpara

      INTEGER n,l,lo
      LOGICAL l_opened

      INQUIRE(unit=40,OPENED=l_opened)
      if (.not.l_opened) return


      WRITE (40,FMT=8035) jspin,enpara%enmix(jspin)
      WRITE (40,FMT=8036)
 8035 FORMAT (5x,'energy parameters          for spin ',i1,' mix=',f10.6)
 8036 FORMAT (t6,'atom',t15,'s',t24,'p',t33,'d',t42,'f')
      DO n = 1,atoms%ntype
         WRITE (6,FMT=8040)  n, (enpara%el0(l,n,jspin),l=0,3),&
     &                          (enpara%lchange(l,n,jspin),l=0,3),enpara%skiplo(n,jspin)
         WRITE (id,FMT=8040) n, (enpara%el0(l,n,jspin),l=0,3),&
     &                          (enpara%lchange(l,n,jspin),l=0,3),enpara%skiplo(n,jspin)
         WRITE (40,FMT=8040) n, (enpara%el0(l,n,jspin),l=0,3),&
     &                          (enpara%lchange(l,n,jspin),l=0,3),enpara%skiplo(n,jspin)
!--->    energy parameters for the local orbitals
         IF (atoms%nlo(n).GE.1) THEN
            WRITE (6,FMT=8039) (enpara%ello0(lo,n,jspin),lo=1,atoms%nlo(n))
            WRITE (6,FMT=8038) (enpara%llochg(lo,n,jspin),lo=1,atoms%nlo(n))
            WRITE (id,FMT=8039) (enpara%ello0(lo,n,jspin),lo=1,atoms%nlo(n))
            WRITE (id,FMT=8038) (enpara%llochg(lo,n,jspin),lo=1,atoms%nlo(n))
            WRITE (40,FMT=8039) (enpara%ello0(lo,n,jspin),lo=1,atoms%nlo(n))
            WRITE (40,FMT=8038) (enpara%llochg(lo,n,jspin),lo=1,atoms%nlo(n))
         END IF

      ENDDO
 8038 FORMAT (' --> change   ',60(l1,8x))
 8039 FORMAT (' --> lo ',60f9.5)
 8040 FORMAT (' -->',i3,1x,4f9.5,' change: ',4l1,' skiplo: ',i3)

      IF (film) THEN
         WRITE (40,FMT=8050) enpara%evac0(1,jspin),enpara%lchg_v(1,jspin),enpara%evac0(2,jspin)
         WRITE (6,FMT=8050)  enpara%evac0(1,jspin),enpara%lchg_v(1,jspin),enpara%evac0(2,jspin)
         WRITE (id,FMT=8050) enpara%evac0(1,jspin),enpara%lchg_v(1,jspin),enpara%evac0(2,jspin)
 8050    FORMAT ('  vacuum parameter=',f9.5,' change: ',l1,&
     &           ' second vacuum=',f9.5)
      ENDIF

      RETURN
      END SUBROUTINE w_enpara
!
!------------------------------------------------------------------
      SUBROUTINE r_enpara(&
     &                    atoms,input,jsp,&
     &                    enpara)
!------------------------------------------------------------------
      USE m_types
      IMPLICIT NONE

      INTEGER, INTENT (IN)        :: jsp
      TYPE(t_atoms),INTENT(IN)    :: atoms
      TYPE(t_input),INTENT(IN)    :: input
      TYPE(t_enpara),INTENT(INOUT):: enpara

      INTEGER n,l,lo,skip_t,io_err
      enpara%lchange(:,:,jsp) =.false.
      enpara%el0(:,:,jsp)     =0.0
      enpara%ello0(:,:,jsp)   =0.0

!-->  first line contains mixing parameter!

      enpara%enmix(jsp) = 0.0
      READ (40,FMT ='(48x,f10.6)',iostat=io_err) enpara%enmix(jsp)
      IF (io_err /= 0) THEN
         !use defaults
         enpara%lchange(:,:,jsp)=.false.
         enpara%llochg(:,:,jsp)=.false.
96
!         enpara%evac0(:,jsp) = eVac0Default_const
97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366
         enpara%skiplo(:,jsp) = 0
         enpara%enmix(jsp) = 0.0
         enpara%lchg_v(:,jsp)=.false.
         enpara%el0(:,:,jsp)=-99999.
         CALL default_enpara(jsp,atoms,enpara)
         WRITE (6,FMT=8001) jsp
         WRITE (6,FMT = 8000)
         DO n = 1,atoms%ntype
            WRITE (6,FMT=8140) n,(enpara%el0(l,n,jsp),l=0,3),&
     &                          (enpara%lchange(l,n,jsp),l=0,3),enpara%skiplo(n,jsp)    
            IF (atoms%nlo(n)>=1) THEN
               WRITE (6,FMT = 8139)          (enpara%ello0(lo,n,jsp),lo=1,atoms%nlo(n))
               WRITE (6,FMT = 8138)         (enpara%llochg(lo,n,jsp),lo = 1,atoms%nlo(n))
            ENDIF
         ENDDO                   
         RETURN
      ENDIF
      READ (40,*)                       ! skip next line
      IF (enpara%enmix(jsp).EQ.0.0) enpara%enmix(jsp) = 1.0
      WRITE (6,FMT=8001) jsp
      WRITE (6,FMT=8000)
      skip_t = 0
      DO n = 1,atoms%ntype
         READ (40,FMT=8040,END=200) (enpara%el0(l,n,jsp),l=0,3),&
     &                          (enpara%lchange(l,n,jsp),l=0,3),enpara%skiplo(n,jsp)    
         WRITE (6,FMT=8140) n,(enpara%el0(l,n,jsp),l=0,3),&
     &                          (enpara%lchange(l,n,jsp),l=0,3),enpara%skiplo(n,jsp)    
!
!--->    energy parameters for the local orbitals
!
         IF (atoms%nlo(n).GE.1) THEN
             skip_t = skip_t + enpara%skiplo(n,jsp) * atoms%neq(n)
             READ (40,FMT=8039,END=200)  (enpara%ello0(lo,n,jsp),lo=1,atoms%nlo(n))
             READ (40,FMT=8038,END=200) (enpara%llochg(lo,n,jsp),lo=1,atoms%nlo(n))
             WRITE (6,FMT=8139)          (enpara%ello0(lo,n,jsp),lo=1,atoms%nlo(n))
             WRITE (6,FMT=8138)         (enpara%llochg(lo,n,jsp),lo=1,atoms%nlo(n))
         ELSEIF (enpara%skiplo(n,jsp).GT.0) THEN
             WRITE (6,*) "for atom",n," no LO's were specified"
             WRITE (6,*) 'but skiplo was set to',enpara%skiplo 
             CALL juDFT_error("No LO's but skiplo",calledby ="enpara",&
     &        hint="If no LO's are set skiplo must be 0 in enpara")
         END IF
!
!--->    set the energy parameters with l>3 to the value of l=3
!
         DO  l = 4,atoms%lmax(n)
             enpara%el0(l,n,jsp) = enpara%el0(3,n,jsp)
         ENDDO
      ENDDO   ! atoms%ntype
 
      IF (input%film) THEN
         enpara%lchg_v = .true.
         READ (40,FMT=8050,END=200) enpara%evac0(1,jsp),enpara%lchg_v(1,jsp),enpara%evac0(2,jsp)
         WRITE (6,FMT=8150)         enpara%evac0(1,jsp),enpara%lchg_v(1,jsp),enpara%evac0(2,jsp)
      ENDIF
      IF (atoms%nlod.GE.1) THEN               
         WRITE (6,FMT=8090) jsp,skip_t
         WRITE (6,FMT=8091) 
      END IF

! input formats

 8038 FORMAT (14x,60(l1,8x))
 8039 FORMAT (8x,60f9.5)
 8040 FORMAT (8x,4f9.5,9x,4l1,9x,i3)
 8050 FORMAT (19x,f9.5,9x,l1,15x,f9.5)

! output formats

 8138 FORMAT (' --> change   ',60(l1,8x))
 8139 FORMAT (' --> lo ',60f9.5)
 8140 FORMAT (' -->',i3,1x,4f9.5,' change: ',4l1,' skiplo: ',i3)
 8150 FORMAT ('  vacuum parameter=',f9.5,' change: ',l1,&
     &           ' second vacuum=',f9.5)
 8001 FORMAT ('READING enpara for spin: ',i1)
 8000 FORMAT (/,' energy parameters:',/,t10,'s',t20,&
     &        'p',t30,'d',t37,'higher l - - -')
 8090 FORMAT ('Spin: ',i1,' -- ',i3,'eigenvalues')
 8091 FORMAT ('will be skipped for energyparameter computation')

      RETURN

 200  WRITE (6,*) 'the end of the file enpara has been reached while'
      WRITE (6,*) 'reading the energy-parameters.'
      WRITE (6,*) 'possible reason: energy parameters have not been'
      WRITE (6,*) 'specified for all atom types.'
      WRITE (6,FMT='(a,i4)')&
     &     'the actual number of atom-types is: ntype=',atoms%ntype
      CALL juDFT_error&
     &     ("unexpected end of file enpara reached while reading"&
     &     ,calledby ="enpara")

      END SUBROUTINE r_enpara
!
!------------------------------------------------------------------
      SUBROUTINE mix_enpara(&
     &                      jsp,atoms,vacuum,&
     &                      obsolete,input,enpara,&
     &                      vr,vz,pvac,svac,&
     &                      ener,sqal,enerlo,sqlo)
!------------------------------------------------------------------
      USE m_types
      IMPLICIT NONE
      INTEGER,INTENT(IN)             :: jsp
      TYPE(t_atoms),INTENT(IN)       :: atoms
      TYPE(t_vacuum),INTENT(IN)      :: vacuum
      TYPE(t_obsolete),INTENT(IN)    :: obsolete
      TYPE(t_input),INTENT(IN)       :: input
      TYPE(t_enpara),INTENT(INOUT)   :: enpara

      REAL,    INTENT(IN) :: vr(atoms%jmtd,atoms%ntype)
      REAL,    INTENT(IN) :: ener(0:3,atoms%ntype),sqal(0:3,atoms%ntype)
      REAL,    INTENT(IN) :: enerlo(atoms%nlod,atoms%ntype),sqlo(atoms%nlod,atoms%ntype)
      REAL,    INTENT(IN) :: pvac(2),svac(2),vz(vacuum%nmzd,2)

      INTEGER ityp,j,l,lo
      REAl    vbar,maxdist
      INTEGER same(atoms%nlod)
      LOGICAL l_int_enpara

      l_int_enpara=all(enpara%el0==int(enpara%el0)) !test only enpara of lapw, no lo

      maxdist=0.0
      DO ityp = 1,atoms%ntype
!        look for LO's energy parameters equal to the LAPW (and previous LO) ones
         same = 0
         DO lo = 1,atoms%nlo(ityp)
           IF(enpara%el0(atoms%llo(lo,ityp),ityp,jsp).eq.enpara%ello0(lo,ityp,jsp)) same(lo)=-1
           DO l = 1,lo-1
             IF(atoms%llo(l,ityp).ne.atoms%llo(lo,ityp)) cycle
             IF(enpara%ello0(l,ityp,jsp).eq.enpara%ello0(lo,ityp,jsp).and.same(lo).eq.0)&
     &         same(lo)=l
           ENDDO
         ENDDO
!
!--->   change energy parameters
!
         IF ( obsolete%lepr.EQ.1) THEN
            j = atoms%jri(ityp) - (log(4.0)/atoms%dx(ityp)+1.51)
            vbar = vr(j,ityp)/( atoms%rmt(ityp)*exp(atoms%dx(ityp)*(j-atoms%jri(ityp))) )
         ELSE
            vbar = 0.0
         END IF
 
         DO l = 0,3
            IF ( enpara%lchange(l,ityp,jsp) ) THEN
               write(6,*) 'Type:',ityp,' l:',l
               write(6,FMT=777) enpara%el0(l,ityp,jsp),&
     &              (ener(l,ityp)/sqal(l,ityp) - vbar),&
     &              abs(enpara%el0(l,ityp,jsp)-(ener(l,ityp)/sqal(l,ityp) - vbar))
               maxdist=max(maxdist,&
     &              abs(enpara%el0(l,ityp,jsp)-(ener(l,ityp)/sqal(l,ityp) - vbar)))
               enpara%el0(l,ityp,jsp) =(1.0-enpara%enmix(jsp))*enpara%el0(l,ityp,jsp) + &
     &              enpara%enmix(jsp)*(ener(l,ityp)/sqal(l,ityp) - vbar)
           ENDIF
         ENDDO
         DO l = 4, atoms%lmaxd
            IF ( enpara%lchange(3,ityp,jsp) ) THEN
              enpara%el0(l,ityp,jsp) = enpara%el0(3,ityp,jsp)
            ENDIF
         ENDDO
!
!--->    determine and change local orbital energy parameters
!
         DO lo = 1,atoms%nlo(ityp)
            IF (atoms%l_dulo(lo,ityp)) THEN
               enpara%ello0(lo,ityp,jsp) =enpara%el0(atoms%llo(lo,ityp),ityp,jsp)
            ELSEIF (enpara%llochg(lo,ityp,jsp) ) THEN
               IF(same(lo).eq.-1) THEN
                 enpara%ello0(lo,ityp,jsp) = enpara%el0(atoms%llo(lo,ityp),ityp,jsp)
                 cycle
               ELSE IF(same(lo).gt.0) THEN
                 enpara%ello0(lo,ityp,jsp) = enpara%ello0(same(lo),ityp,jsp)
                 cycle
               ENDIF 
               write(6,*) 'Type:',ityp,' lo:',lo
               write(6,FMT=777) enpara%ello0(lo,ityp,jsp),&
     &           (enerlo(lo,ityp)/sqlo(lo,ityp) - vbar),&
     &          abs(enpara%ello0(lo,ityp,jsp)-(enerlo(lo,ityp)/sqlo(lo,ityp)-vbar))
               maxdist=max(maxdist,&
     &         abs(enpara%ello0(lo,ityp,jsp)-(enerlo(lo,ityp)/sqlo(lo,ityp)-vbar)))
               enpara%ello0(lo,ityp,jsp) =(1.0-enpara%enmix(jsp))*enpara%ello0(lo,ityp,jsp)+&
     &              enpara%enmix(jsp)*(enerlo(lo,ityp)/sqlo(lo,ityp) - vbar)
            END IF
         END DO

      END DO

      IF (input%film) THEN

         IF (obsolete%lepr.eq.1) THEN
           vbar = vz(1,1)
         ELSE
           vbar = 0.0
         ENDIF

         IF (enpara%lchg_v(1,jsp) ) THEN
            write(6,*) 'Vacuum:'
            write(6,FMT=777) enpara%evac0(1,jsp),(pvac(1)/svac(1) - vbar),&
     &              abs(enpara%evac0(1,jsp)-(pvac(1)/svac(1) - vbar))
            maxdist=max(maxdist,abs(enpara%evac0(1,jsp)-(pvac(1)/svac(1) - vbar)))
            enpara%evac0(1,jsp) =(1.0-enpara%enmix(jsp))*enpara%evac0(1,jsp)+&
     &              enpara%enmix(jsp)*(pvac(1)/svac(1) - vbar)
            IF (vacuum%nvac.EQ.2) THEN
               IF (obsolete%lepr.eq.1) vbar = vz(1,vacuum%nvac)
               write(6,FMT=777) enpara%evac0(2,jsp),(pvac(2)/svac(2) - vbar),&
     &              abs(enpara%evac0(2,jsp)-(pvac(2)/svac(2) - vbar))
               maxdist=max(maxdist,abs(enpara%evac0(2,jsp)-(pvac(2)/svac(2) - vbar)))
               enpara%evac0(2,jsp) = (1.0-enpara%enmix(jsp))*enpara%evac0(2,jsp)+&
     &              enpara%enmix(jsp)*(pvac(2)/svac(2) - vbar)
            ELSE
               enpara%evac0(2,jsp) = enpara%evac0(1,jsp)
            ENDIF
         ENDIF

      ENDIF
      WRITE(6,'(a36,f12.6)') 'Max. mismatch of energy parameters:',&
     &                                                       maxdist
      if (maxdist>1.0.and..not.l_int_enpara) call juDFT_warn&
     &     ("Energy parameter mismatch too large",hint&
     &     ="If any energy parameters calculated from the output "//&
     &     "differ from the input by more than 1Htr, chances are "//&
     &     "high that your initial setup was broken.")
      RETURN
 777  FORMAT('Old:',f8.5,' new:',f8.5,' diff:',f8.5)

      END SUBROUTINE mix_enpara

      subroutine default_enpara(jsp,atoms,enpara)
      !Create default values for enpara given as simple integers
      use m_types
      implicit none
      INTEGER   ,INTENT(IN)       :: jsp
      TYPE(t_atoms),INTENT(IN)    :: atoms
      TYPE(t_enpara),INTENT(INOUT):: enpara

      INTEGER             :: n,i

 
      DO n = 1,atoms%ntype
         IF (all(enpara%el0(:,n,jsp)>-9999.)) cycle !enpara was set already
         IF ( atoms%nz(n) < 3 ) THEN
            enpara%el0(:,n,jsp) = real( (/1,2,3,4/) )
         ELSEIF ( atoms%nz(n) < 11 ) THEN
            enpara%el0(:,n,jsp) = real( (/2,2,3,4/) )
         ELSEIF ( atoms%nz(n) < 19 ) THEN
            enpara%el0(:,n,jsp) = real( (/3,3,3,4/) )
         ELSEIF ( atoms%nz(n) < 31 ) THEN
            enpara%el0(:,n,jsp) = real( (/4,4,3,4/) )
         ELSEIF ( atoms%nz(n) < 37 ) THEN
            enpara%el0(:,n,jsp) = real( (/4,4,4,4/) )
         ELSEIF ( atoms%nz(n) < 49 ) THEN
            enpara%el0(:,n,jsp) = real( (/5,5,4,4/) )
         ELSEIF ( atoms%nz(n) < 55 ) THEN
            enpara%el0(:,n,jsp) = real( (/5,5,5,4/) )
         ELSEIF ( atoms%nz(n) < 72 ) THEN
            enpara%el0(:,n,jsp) = real( (/6,6,5,4/) )
         ELSEIF ( atoms%nz(n) < 81 ) THEN
            enpara%el0(:,n,jsp) = real( (/6,6,5,5/) )
         ELSEIF ( atoms%nz(n) < 87 ) THEN
            enpara%el0(:,n,jsp) = real( (/6,6,6,5/) )
         ELSE
            enpara%el0(:,n,jsp) = real( (/7,7,6,5/) )
         ENDIF
         DO i = 1, atoms%nlo(n)
            enpara%ello0(i,n,jsp) = enpara%el0(atoms%llo(i,n),n,jsp) - 1
         ENDDO
      ENDDO
      END subroutine
      END MODULE m_enpara