atom_input.f 39 KB
Newer Older
1 2 3 4 5 6
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------

7 8 9
      MODULE m_atominput
      use m_juDFT

10
      INTEGER, PARAMETER  :: dbgfh=6, errfh=6, warnfh=6
11 12 13 14 15 16 17 18
      REAL, PARAMETER     :: eps=0.00000001

      CONTAINS
!***********************************************************************
!     reads in the parameters associated with atom types from input
!     file. Part of inp-generator
!***********************************************************************
      SUBROUTINE atom_input(
19
     >                      infh,xl_buffer,bfh,buffer,
20
     >                      input,idlist,xmlCoreRefOccs,
21
     X                      nline,xmlElectronStates,
22
     X                      xmlPrintCoreStates,xmlCoreOccs,
23
     >                      atomTypeSpecies,numSpecies,
24 25 26 27
     <                      nel,atoms,enpara )

      USE m_types
      USE m_juDFT_init
28 29
      USE m_readrecord
      USE m_setatomcore, ONLY : setatom_bystr, setcore_bystr
30
      USE m_constants
31
      USE m_enpara,      ONLY : w_enpara,default_enpara
32 33 34

      IMPLICIT NONE

35 36
      TYPE(t_input),INTENT(INOUT)    :: input
      TYPE(t_enpara),INTENT(INOUT)   :: enpara
37 38
      TYPE(t_atoms),INTENT(INOUT)    :: atoms

39 40
! ... Arguments ...
      INTEGER, INTENT (IN)    :: infh  ! file number of input-file
41
      INTEGER, INTENT (IN)    :: bfh
42
      INTEGER, INTENT (IN)    :: numSpecies
43 44 45
      INTEGER, INTENT (INOUT) :: nline ! current line in this file
      INTEGER, INTENT (INOUT) :: nel   ! number of valence electrons

46
      INTEGER, INTENT (IN)     :: xl_buffer
47
      INTEGER, INTENT (IN)     :: atomTypeSpecies(atoms%ntype)
48
      REAL   , INTENT (IN)     :: idlist(atoms%ntype)
49
      REAL   , INTENT (IN)     :: xmlCoreRefOccs(29)
50
      REAL, INTENT (INOUT)     :: xmlCoreOccs(2,29,atoms%ntype)
51
      INTEGER, INTENT (INOUT)  :: xmlElectronStates(29,atoms%ntype)
52
      LOGICAL, INTENT (INOUT)  :: xmlPrintCoreStates(29,atoms%ntype)
53 54 55 56 57 58 59 60 61 62 63 64
      CHARACTER(len=xl_buffer) :: buffer

!===> data
      INTEGER, PARAMETER ::  l_buffer=512   ! maximum length of e-config string
      INTEGER, PARAMETER ::  nwdd=2         ! maximum number of windows
      INTEGER, PARAMETER ::  nstd=31        ! maximum number of core states

!===> Local Variables
      INTEGER :: nbuffer,ios,n,i,j,l,d1,d10,aoff,up,dn
      INTEGER :: lmax0_def,lnonsph0_def,jri0_def,ncst0_def
      INTEGER :: lmax0,lnonsph0,jri0,ncst0,nlod0,llod
      INTEGER :: natomst,ncorest,nvalst,z,nlo0
65
      INTEGER :: xmlCoreStateNumber, lmaxdTemp
66
      REAL    :: rmt0_def,dx0_def,bmu0_def, upReal, dnReal
67
      REAL    :: rmt0,dx0,bmu0,zat0,id,electronsOnAtom, electronsLeft
68
      LOGICAL :: fatalerror, h_atom, h_allatoms
69 70 71 72 73
      LOGICAL :: idone(atoms%ntype) 
      INTEGER :: lonqn(atoms%nlod,atoms%ntype),z_int(atoms%ntype)
      INTEGER :: coreqn(2,nstd,atoms%ntype),lval(nstd,atoms%ntype)
      INTEGER :: llo0(atoms%nlod)
      REAL    :: nelec(0:nwdd),coreocc(nstd,atoms%ntype)
74 75 76


      CHARACTER(len= l_buffer) :: econfig0_def,econfig0
77 78
      CHARACTER(len= l_buffer) :: econfig(atoms%ntype) ! verbose electronic config
      CHARACTER(len=80) :: lo(atoms%ntype), lo0
79
      CHARACTER(len=13) :: fname
80
      CHARACTER(LEN=20) :: speciesName0
81 82

      CHARACTER(len=1) :: lotype(0:3)
83

84 85 86 87 88 89 90
      DATA lotype /'s','p','d','f'/

!---> initialize some variables

      fatalerror = .false.
      h_atom=.false.;h_allatoms=.false.

91 92 93 94
      idone(1:atoms%ntype) = .false.
      z_int(1:atoms%ntype) = NINT(atoms%zatom(1:atoms%ntype))
      lo = ' ' ; nlod0 = 0 ; atoms%nlo = 0 ; llod = 0 ; lonqn = 0
      atoms%ncst = 0 ; econfig(1:atoms%ntype) = ' '
95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132
!
      lmax0_def    = -9999  
      lnonsph0_def = -9999
      rmt0_def     = -9999.9
      dx0_def      = -9999.9
      jri0_def     = -9999
      ncst0_def    = -9999
      econfig0_def = 'NONE'
      bmu0_def     = -9999.9

      WRITE(6,*)
      WRITE(6,'(a50)') '==============================================='
      WRITE(6,'(a50)') '===  modifying atomic input for &(all)atom  ==='
      WRITE(6,'(a50)') '==============================================='
      WRITE(6,*)

!===> continue reading input
      
      nbuffer = len_trim(buffer)

      IF ((buffer(1:9)=='&allatoms') .OR. 
     &    (buffer(1:5)=='&atom') .OR.
!    resetting nbuffer for &qss or &soc interferes with the lapw
!    namelist, therefore, its contributions are also checked for.
!    might interfere with other namelists, too.
!    Klueppelberg Jul 2012
     &    (buffer(1:5)=='&comp') .OR.
     &    (buffer(1:5)=='&exco') .OR.
     &    (buffer(1:5)=='&film') .OR.
     &    (buffer(1:4)=='&kpt') ) THEN
      ELSE
        nbuffer = 0 ! reset, to read in after &qss or &soc 
      ENDIF
      
      loop: DO

      IF (nbuffer == 0) THEN
        DO
133
          CALL read_record(infh,xl_buffer,bfh,nline,nbuffer,buffer,ios)
134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157
          IF (ios==1) GOTO 999
          IF (ios == 2)  CALL juDFT_error
     +         ("end of file while reading a record",
     +         calledby ="atom_input")
          IF (buffer(1:1)=='&') EXIT
          CALL err(0)
          fatalerror = .true.
        ENDDO
      ENDIF

!===> allatoms

      IF (buffer(1:9)=='&allatoms') THEN
        IF (h_allatoms) CALL err(1)
        h_allatoms = .true.
        IF (h_atom) then
          WRITE (errfh,*)
          WRITE (errfh,*) 'atom_input: ERROR',
     &     'namelist &allatoms must appear before namelist(s) &atom.'
          WRITE (errfh,*)
          fatalerror = .true.
        ELSE
!--->     read defaults for atom defaults
          CALL read_allatoms(
158
     >                       bfh,l_buffer,
159 160 161 162 163 164
     <                       rmt0_def,dx0_def,jri0_def,lmax0_def,
     <                       lnonsph0_def,ncst0_def,econfig0_def,
     <                       bmu0_def,ios)

          IF (ios.NE.0) GOTO 912
          IF (rmt0_def > -9999.8) THEN
165
            atoms%rmt     = rmt0_def
166 167 168
            WRITE (6,'(a25,f12.6)') 'globally changed rmt to',rmt0_def
          ENDIF
          IF (dx0_def  > -9999.8)   THEN
169
            atoms%dx      = dx0_def
170 171 172
            WRITE (6,'(a25,f12.6)') 'globally changed dx  to',dx0_def
          ENDIF
          IF (jri0_def > -9998  )   THEN
173
            atoms%jri     = jri0_def
174 175 176
            WRITE (6,'(a25,i12)') 'globally changed jri to',jri0_def
          ENDIF
          IF (lmax0_def > -9998 )   THEN
177
            atoms%lmax    = lmax0_def
178 179 180 181
            WRITE (6,'(a26,i12)') 'globally changed lmax to',
     &                                                       lmax0_def
          ENDIF
          IF (lnonsph0_def > -9998) THEN
182
            atoms%lnonsph = lnonsph0_def
183 184 185 186
            WRITE (6,'(a28,i12)') 'globally changed lnonsph to ',
     &                                                    lnonsph0_def
          ENDIF
          IF (ncst0_def > -9998 )   THEN
187
            atoms%ncst    = ncst0_def
188 189 190 191 192 193 194 195 196
            WRITE (6,'(a26,i12)') 'globally changed ncst to',
     &                                                       ncst0_def
          ENDIF
          IF (econfig0_def.NE.'NONE') THEN
            econfig = econfig0_def
            WRITE (6,'(a26,a80)') 'globally set econfig to ',
     &                                                    econfig0_def
          ENDIF
          IF (bmu0_def > -9999.8)   THEN
197
            atoms%bmu     = bmu0_def
198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215
            WRITE (6,'(a25,f12.6)') 'globally changed bmu to',bmu0_def
          ENDIF
        ENDIF

!===> atom
      ELSEIF (buffer(1:5)=='&atom') THEN
        h_atom=.true.

!--->   set atom defaults
        lmax0    = -9999  
        lnonsph0 = -9999
        rmt0     = -9999.9
        dx0      = -9999.9
        jri0     = -9999
        ncst0    = -9999
        econfig0 = 'NONE'
        bmu0     = -9999.9
        lo0      = ' '
216
        speciesName0 = ''
217 218 219

!--->   read namelist
        CALL read_atom(
220
     >                 bfh,l_buffer,lotype,
221
     <                 id,zat0,rmt0,jri0,dx0,lmax0,lnonsph0,
222 223
     <                 ncst0,econfig0,speciesName0,bmu0,lo0,nlod0,llod,
     <                 ios)
224 225 226 227
        IF (ios.ne.0) THEN
          CALL err(3)
        ELSE
!--->     put the data into the correct place
228
          DO n = 1, atoms%ntype
229 230 231 232 233 234
            IF (abs( id - idlist(n) ) > 0.001) CYCLE
            IF (idone(n)) then
              WRITE (errfh,*) 'atom_input: ERROR. did that one already'
              fatalerror=.true.
              EXIT
            ELSE
235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252
              IF (speciesName0.NE.'') THEN
                 atoms%speciesName(atomTypeSpecies(n)) = 
     &              TRIM(ADJUSTL(speciesName0))
                 DO i = 1, numSpecies
                    IF (i.NE.atomTypeSpecies(n)) THEN
                       IF((TRIM(ADJUSTL(speciesName0))).EQ.
     &                    (TRIM(ADJUSTL(atoms%speciesName(i))))) THEN
                          WRITE(*,*) ''
                          WRITE(*,*) 'Error for species name'
                          WRITE(*,*) TRIM(ADJUSTL(speciesName0))
                          WRITE(*,*) ''
                          CALL juDFT_error
     +                       ("Same name for different species",
     +                        calledby ="atom_input")
                       END IF
                    END IF
                 END DO
              END IF
253
              IF (rmt0 > -9999.8) THEN
254
                atoms%rmt(n)  = rmt0
255 256 257 258
                WRITE (6,'(a9,i4,2a2,a16,f12.6)') 'for atom ',n,
     &                ' (',namat_const(z_int(n)),') changed rmt to',rmt0
              ENDIF
              IF (dx0 > -9999.8) THEN
259
                atoms%dx(n)  = dx0
260 261 262 263
                WRITE (6,'(a9,i4,2a2,a16,f12.6)') 'for atom ',n,
     &                ' (',namat_const(z_int(n)),') changed dx  to', dx0
              ENDIF
              IF (jri0 > -9998  ) THEN
264
                atoms%jri(n)  = jri0
265 266 267 268
                WRITE (6,'(a9,i4,2a2,a16,i12)') 'for atom ',n,
     &                ' (',namat_const(z_int(n)),') changed jri to',jri0
              ENDIF
              IF (lmax0 > -9998  ) THEN
269
                atoms%lmax(n)  = lmax0
270 271 272 273
                WRITE (6,'(a9,i4,2a2,a17,i12)') 'for atom ',n,
     &              ' (',namat_const(z_int(n)),') changed lmax to',lmax0
              ENDIF
              IF (lnonsph0 > -9998  ) THEN
274
                atoms%lnonsph(n)  = lnonsph0
275 276 277 278
                WRITE (6,'(a9,i4,2a2,a20,i12)') 'for atom ',n,
     &        ' (',namat_const(z_int(n)),') changed lnonsph to',lnonsph0
              ENDIF
              IF (bmu0 > -9999.8  ) THEN
279
                atoms%bmu(n)  = bmu0
280 281 282 283
                WRITE (6,'(a9,i4,2a2,a16,f12.6)') 'for atom ',n,
     &              ' (',namat_const(z_int(n)),  ') changed bmu to',bmu0
              ENDIF
              IF (ncst0 > -9998  ) THEN
284
                atoms%ncst(n)  = ncst0
285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304
                WRITE (6,'(a9,i4,2a2,a17,i12)') 'for atom ',n,
     &             ' (',namat_const(z_int(n)), ') changed ncst to',ncst0
              ENDIF
! ===> electronic configuration
              IF (econfig0.NE.'NONE') THEN
                 econfig(n) = econfig0
                 WRITE (6,'(a9,i4,2a2,a17,a80)') 'for atom ',n,
     &           ' (',namat_const(z_int(n)),') set econfig to ',econfig0
                 CALL setatom_bystr(
     >                              l_buffer,nwdd,econfig(n),
     <                          natomst,ncorest,nvalst,nelec)
                 WRITE (6,'("   corestates =",i3," with",f6.1,
     &                                 " electrons")')  ncorest,nelec(0)
                 WRITE (6,'("   valence st.=",i3," with",f6.1,
     &                                 " electrons")')   nvalst,nelec(1)
                 IF (nelec(2) /= 0) THEN
                 WRITE (6,'("second window found!")')
                 WRITE (6,'("   valence st.=",i3," with",f6.1,
     &                                 " electrons")')   nvalst,nelec(2)
                 ENDIF
305 306
                 IF (nelec(0)+nelec(1)+nelec(2)-
     &               atoms%zatom(n)>0.01) THEN
307 308 309 310 311 312 313
                    CALL juDFT_error
     +                   ("econfig does not fit to this atom type!"
     +                   ,calledby ="atom_input")
                 ENDIF
                 IF (ncst0 > -9998  ) THEN
                   IF (ncorest /= ncst0) THEN
                     WRITE (6,'("  ==> core-states (ncst):",i3,
314 315
     &                              " =/= (econfig):",i3)') 
     &                        atoms%ncst,ncorest
316 317 318 319 320
                     CALL juDFT_error
     +                    ("econfig does not fit to the specified ncst"
     +                    ,calledby ="atom_input")
                   ENDIF
                 ELSE
321
                   atoms%ncst(n) = ncorest
322 323 324 325
                 ENDIF
              ENDIF
! ===> local orbitals
              IF (lo0 /= ' ') THEN
326
                WRITE (6,'(a6,i3,a7,i3,a3,a80)')
327 328
     &                     "nlod =",nlod0," llod =",llod," : ",lo0
                lo(n)      = lo0
329 330
                IF (nlod0 > atoms%nlod)  
     &             CALL juDFT_error("atom_input: too "
331 332
     &                              //"many lo",calledby="atom_input")

333 334
                atoms%nlo(n) = len_trim(lo(n))/2
                DO i = 1, atoms%nlo(n)
335 336 337
                  j = 2*i
                  DO l = 0, 3
                    IF (lo(n)(j:j) == lotype(l)) THEN
338
                      atoms%llo(i,n) = l
339 340 341 342 343 344
                    ENDIF
                  ENDDO
                  j = j - 1
                  READ (lo(n)(j:j),*) lonqn(i,n)
                ENDDO
                WRITE (6,'("   nlo(",i3,") = ",i2," llo = ",8i2)') n,
345 346 347
     &                    atoms%nlo(n),(atoms%llo(i,n),i=1,atoms%nlo(n))
                WRITE (6,'("   lonqn = ",8i2)') 
     &                    (lonqn(i,n),i=1,atoms%nlo(n))
348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368
              ENDIF
              idone(n)   = .true.
            ENDIF
          ENDDO
        ENDIF

!===> not an atom related namelist, we are done
      ELSE
        exit loop
      ENDIF

      nbuffer = 0
      ENDDO loop

 999  CONTINUE
      IF (fatalerror) 
     &   CALL juDFT_error("ERROR(S) reading input. Check output for "
     &                  //"details.",calledby="atom_input")

!----------- adjust the core-levels, lo's and the energy parameters ----

369 370
      coreqn(1:2,1:nstd,1:atoms%ntype) = 0
      coreocc(1:nstd,1:atoms%ntype) = -1.0
371

372
      nel = 0
373 374 375 376 377 378 379 380 381 382 383 384

      IF ( ANY(atoms%bmu(:) > 0.0) ) input%jspins=2 

      ALLOCATE (enpara%el0(0:3,atoms%ntype,input%jspins))
      ALLOCATE (enpara%evac0(2,input%jspins))
      ALLOCATE (enpara%lchange(0:3,atoms%ntype,input%jspins))
      ALLOCATE (enpara%lchg_v(2,input%jspins))
      ALLOCATE (enpara%skiplo(atoms%ntype,input%jspins))
      ALLOCATE (enpara%ello0(atoms%nlod,atoms%ntype,input%jspins))
      ALLOCATE (enpara%llochg(atoms%nlod,atoms%ntype,input%jspins))
      ALLOCATE (enpara%enmix(input%jspins))

385 386
      enpara%el0 = -9999.9
      enpara%ello0 = -9999.9
387
      enpara%evac0 = eVac0Default_const
388
      DO n = 1, atoms%ntype
389 390

        CALL setcore_bystr(
391
     >                      n,nstd,atoms%ntype,l_buffer,
392 393 394 395 396 397 398 399 400 401 402 403
     X                      econfig,natomst,ncorest,
     <                      coreqn,coreocc)

        IF ( coreqn(1,1,n) /= 0 ) THEN
          DO i = 1, natomst
            IF (coreqn(2,i,n) < 0) THEN
               lval(i,n) = - coreqn(2,i,n) - 1
            ELSE
               lval(i,n) = coreqn(2,i,n)
            ENDIF
          ENDDO 

404 405
           d1  = mod(nint(atoms%zatom(n)),10)
           d10 = int( (nint(atoms%zatom(n)) + 0.5)/10 )
406 407 408 409 410 411
          aoff = iachar('1')-1
          fname = 'corelevels.'//achar(d10+aoff)//achar(d1+aoff)
          OPEN (27,file=fname,form='formatted')
          write(27,'(i3)') natomst

          WRITE (6,*) '----------'
412
          electronsOnAtom = 0
413 414 415 416 417 418 419 420
          DO i = 1, ncorest
            WRITE(6,'("     core :",2i3,f6.1)') 
     &             coreqn(1,i,n),coreqn(2,i,n),coreocc(i,n)
            j = INT(coreocc(i,n) / 2)
            IF (coreocc(i,n) > 2*j) THEN
              j = - coreocc(i,n)
            ENDIF
            write(27,'(4i3)') coreqn(1,i,n),coreqn(2,i,n),j,j
421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460
            xmlCoreStateNumber = 0
            SELECT CASE(coreqn(1,i,n))
               CASE (1)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 1   !(1s1/2)
               CASE (2)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 2   !(2s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 3    !(2p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 4   !(2p3/2)
               CASE (3)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 5   !(3s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 6    !(3p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 7   !(3p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 9    !(3d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 10  !(3d5/2)
               CASE (4)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 8   !(4s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 11   !(4p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 12  !(4p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 14   !(4d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 15  !(4d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 19   !(4f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 20  !(4f7/2)
               CASE (5)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 13  !(5s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 16   !(5p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 17  !(5p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 21   !(5d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 22  !(5d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 26   !(5f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 27  !(5f7/2)
               CASE (6)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 18  !(6s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 23   !(6p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 24  !(6p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 28   !(6d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 29  !(6d5/2)
               CASE (7)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 25  !(7s1/2)
            END SELECT
            IF(xmlCoreStateNumber.EQ.0) STOP 'Invalid core state!'
461
            xmlElectronStates(xmlCoreStateNumber,n) = coreState_const
462 463 464 465 466 467 468 469 470 471 472 473 474
            xmlPrintCoreStates(xmlCoreStateNumber,n) = 
     +         coreocc(i,n).NE.xmlCoreRefOccs(xmlCoreStateNumber)
            SELECT CASE(xmlCoreStateNumber)
               CASE (9:10,14:15,19:22,26:29)
                  up = MIN((xmlCoreRefOccs(xmlCoreStateNumber)/2),
     +                          coreocc(i,n))
                  dn = MAX(0.0,coreocc(i,n)-up)
               CASE DEFAULT
                  up = CEILING(coreocc(i,n)/2)
                  dn = FLOOR(coreocc(i,n)/2)
            END SELECT
            xmlCoreOccs(1,xmlCoreStateNumber,n) = up
            xmlCoreOccs(2,xmlCoreStateNumber,n) = dn
475
            electronsOnAtom = electronsOnAtom + up + dn
476 477 478 479 480
          ENDDO
          DO i = ncorest+1, natomst
            WRITE(6,'("  valence :",2i3,f6.1,i4,a1)') 
     &             coreqn(1,i,n),coreqn(2,i,n),coreocc(i,n),
     &                      coreqn(1,i,n),lotype(lval(i,n))
481
            nel = nel + coreocc(i,n) * atoms%neq(n)
482
            electronsOnAtom = electronsOnAtom + coreocc(i,n)
483

484 485 486 487
c           In d and f shells a magnetic alignment of the spins
c           is preferred in the valence bands
c           Hence the up and down occupation is chosen such that
c           the total spin is maximized
488

489 490 491 492 493 494 495 496 497
            IF ( abs(coreqn(2,i,n)+0.5) > 2.499 )
     +      THEN
              IF ( coreocc(i,n) > abs(coreqn(2,i,n)) ) THEN
                up = abs(coreqn(2,i,n))
                dn = coreocc(i,n) - abs(coreqn(2,i,n))
              ELSE
                up = coreocc(i,n)
                dn = 0
              END IF
498

499
c           in s and p states equal occupation of up and down states
500

501 502 503 504 505 506 507
            ELSE
              j = INT(coreocc(i,n) / 2)
              IF (coreocc(i,n) > 2*j) THEN
                j = - coreocc(i,n)
              ENDIF
              up = j
              dn = j
508 509
              upReal = coreocc(i,n) / 2.0
              dnReal = coreocc(i,n) / 2.0
510 511 512
            END IF
            WRITE(27,'(4i3,i4,a1)') coreqn(1,i,n),coreqn(2,i,n),up,dn,
     &                      coreqn(1,i,n),lotype(lval(i,n))
513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564
            xmlCoreStateNumber = 0
            SELECT CASE(coreqn(1,i,n))
               CASE (1)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 1   !(1s1/2)
               CASE (2)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 2   !(2s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 3    !(2p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 4   !(2p3/2)
               CASE (3)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 5   !(3s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 6    !(3p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 7   !(3p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 9    !(3d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 10  !(3d5/2)
               CASE (4)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 8   !(4s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 11   !(4p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 12  !(4p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 14   !(4d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 15  !(4d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 19   !(4f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 20  !(4f7/2)
               CASE (5)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 13  !(5s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 16   !(5p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 17  !(5p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 21   !(5d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 22  !(5d5/2)
                  IF(coreqn(2,i,n).EQ.3) xmlCoreStateNumber = 26   !(5f5/2)
                  IF(coreqn(2,i,n).EQ.-4) xmlCoreStateNumber = 27  !(5f7/2)
               CASE (6)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 18  !(6s1/2)
                  IF(coreqn(2,i,n).EQ.1) xmlCoreStateNumber = 23   !(6p1/2)
                  IF(coreqn(2,i,n).EQ.-2) xmlCoreStateNumber = 24  !(6p3/2)
                  IF(coreqn(2,i,n).EQ.2) xmlCoreStateNumber = 28   !(6d3/2)
                  IF(coreqn(2,i,n).EQ.-3) xmlCoreStateNumber = 29  !(6d5/2)
               CASE (7)
                  IF(coreqn(2,i,n).EQ.-1) xmlCoreStateNumber = 25  !(7s1/2)
            END SELECT
            IF(xmlCoreStateNumber.EQ.0) STOP 'Invalid valence state!'
            xmlElectronStates(xmlCoreStateNumber,n) = valenceState_const
            xmlPrintCoreStates(xmlCoreStateNumber,n) = 
     +         coreocc(i,n).NE.xmlCoreRefOccs(xmlCoreStateNumber)
!            SELECT CASE(xmlCoreStateNumber)
!               CASE (9:10,14:15,19:22,26:29)
!                  up = MIN((xmlCoreRefOccs(xmlCoreStateNumber)/2),
!     +                          coreocc(i,n))
!                  dn = MAX(0.0,coreocc(i,n)-up)
!               CASE DEFAULT
!                  up = CEILING(coreocc(i,n)/2)
!                  dn = FLOOR(coreocc(i,n)/2)
!            END SELECT
565 566
            xmlCoreOccs(1,xmlCoreStateNumber,n) = upReal
            xmlCoreOccs(2,xmlCoreStateNumber,n) = dnReal
567 568
          ENDDO
          WRITE (6,*) '----------'
569 570

5392  FORMAT (' atom type: ',i5,' protons: ',f0.8,' electrons: ',f0.8)
571
          IF (ABS(electronsOnAtom-atoms%zatom(n)).GT.1e-13) THEN
572
             WRITE(*,*) 'Note: atom is charged. Is this Intended?'
573
             WRITE(*,5392) n, atoms%zatom(n), electronsOnAtom
574
             WRITE(6,*) 'Note: atom is charged. Is this Intended?'
575
             WRITE(6,5392) n, atoms%zatom(n), electronsOnAtom
576 577
          END IF

578 579 580
          CLOSE(27)

          DO i = natomst,1,-1                    ! determine valence states
581 582
            IF (enpara%el0(lval(i,n),n,1) < -9999.8) THEN ! not processed already
              enpara%el0(lval(i,n),n,:) = REAL(coreqn(1,i,n))
583
              IF (i <= ncorest) THEN
584
                enpara%el0(lval(i,n),n,:) = coreqn(1,i,n) + 1.0 ! was already in the core
585 586 587 588
              ENDIF
            ENDIF
          ENDDO
          DO j = 0,3
589 590
            IF (enpara%el0(j,n,1) < -9999.8) THEN
              enpara%el0(j,n,:) = REAL(j+1)
591 592 593 594 595
            ENDIF
          ENDDO

        ELSE  ! determine defauts  as usual

596 597 598
          z = NINT(atoms%zatom(n))
          nlo0 = atoms%nlo(n)
          llo0 = atoms%llo(:,n)
599
          CALL atom_defaults(
600 601
     >                       n,atoms%ntype,atoms%nlod,z,atoms%neq,
     X                       ncst0,nel,atoms%nlo,atoms%llo)
602

603
          IF (atoms%ncst(n) == 0) atoms%ncst(n) = ncst0
604
          IF (lonqn(1,n) /= 0) THEN ! already set before
605 606 607 608
            DO i = 1,atoms%nlo(n)                       ! subtract lo-charge
              nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)
              IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n) + 1
              IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n) + 2
609
            ENDDO
610 611 612 613 614 615
            atoms%nlo(n) = nlo0                         ! set old values
            atoms%llo(:,n) = llo0 
            DO i = 1,atoms%nlo(n)                       ! add old lo-charge
              nel = nel + 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)   
              IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n) - 1
              IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n) - 2
616 617
            ENDDO
          ELSE
618 619
             lonqn(1:atoms%nlo(n),n) = 0 !LO check below should not be needed
                                         !for default setting of enparas
620 621
          ENDIF

622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647
          IF(juDFT_was_argument("-electronConfig")) THEN
             electronsLeft = NINT(atoms%zatom(n))
             DO i = 1, 29
                electronsLeft = electronsLeft - xmlCoreRefOccs(i)
                IF(electronsLeft.GT.-xmlCoreRefOccs(i)+eps) THEN
                   natomst = i
                   IF(electronsLeft.LT.-eps) THEN
                      xmlPrintCoreStates(i,n) = .TRUE.
                      SELECT CASE(i)
                         CASE (9:10,14:15,19:22,26:29)
                            up = MIN((xmlCoreRefOccs(i)/2),
     +                               -electronsLeft)
                            dn = MAX(0.0,(-electronsLeft)-up)
                         CASE DEFAULT
                            up = CEILING((-electronsLeft)/2)
                            dn = FLOOR((-electronsLeft)/2)
                      END SELECT
                      xmlCoreOccs(1,i,n) = up
                      xmlCoreOccs(2,i,n) = dn
                   END IF
                END IF
             END DO
             xmlElectronStates(1:atoms%ncst(n),n) = coreState_const
             xmlElectronStates(atoms%ncst(n)+1:natomst,n) = 
     +          valenceState_const
          END IF
648 649 650

        ENDIF

651 652 653 654 655 656
        IF (atoms%nlo(n) /= 0) THEN                    ! check for local orbitals
          DO i = 1, atoms%nlo(n)
            enpara%ello0(i,n,:) = REAL(lonqn(i,n))
            IF (lonqn(i,n) == NINT(enpara%el0(atoms%llo(i,n),n,1))) THEN  ! increase qn
              enpara%el0(atoms%llo(i,n),n,:) = 
     &           enpara%el0(atoms%llo(i,n),n,1) + 1          ! in LAPW's by 1
657 658 659
            ENDIF
          ENDDO
        ENDIF
660 661 662
        enpara%skiplo(n,:) = 0
        DO i = 1, atoms%nlo(n)
          enpara%skiplo(n,:) = enpara%skiplo(n,1) + (2*atoms%llo(i,n)+1)
663 664
        ENDDO

665 666
      ENDDO

667
      DO j = 1, input%jspins
668 669
         CALL default_enpara(j,atoms,enpara)
      END DO
670

671 672 673 674 675 676 677 678 679 680 681 682
      DO n = 1, atoms%ntype
! correct valence charge
         DO i = 1,atoms%nlo(n)
            IF (atoms%llo(i,n).GT.3) THEN
               nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)   
               IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n)+1
               IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n)+2
            ELSE IF (enpara%ello0(i,n,1).GE.
     &               enpara%el0(atoms%llo(i,n),n,1)) THEN
               nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)   
               IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n)+1
               IF (atoms%llo(i,n) >  0) atoms%ncst(n) = atoms%ncst(n)+2
683 684 685 686
            END IF
         ENDDO
      ENDDO

687 688 689
      WRITE (6,'("Valence Electrons =",i5)') nel


690 691 692 693
      enpara%llochg = .FALSE.
      enpara%lchange = .FALSE.
      enpara%enmix = 1.0
      enpara%lchg_v = .TRUE.
694
      IF(juDFT_was_argument("-genEnpara")) THEN
695 696 697
         lmaxdTemp = atoms%lmaxd
         atoms%lmaxd = 3
         OPEN (40,file='enpara',form='formatted',status='unknown') ! write out an enpara-file
698
         DO j = 1, input%jspins
699
            OPEN (42)
700
            CALL w_enpara(atoms,j,input%film,enpara,42)
701 702 703 704 705 706
            CLOSE (42,status='delete')
         ENDDO
         CLOSE (40)
         atoms%lmaxd = lmaxdTemp
      END IF

707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766
      RETURN

!===> error handling

 911  CONTINUE
      WRITE (errfh,*) 'atom_input: ERROR reading input. ios  =',ios,
     &               ', line =',nline
      CALL juDFT_error("atom_input: ERROR reading input",
     &                calledby="atom_input")

 912  CONTINUE
      WRITE (errfh,*) 'atom_input: ERROR reading namelist.',
     &               ' ios =',ios,
     &               ' line =',nline
      WRITE (errfh,*) buffer(1:nbuffer)
      WRITE (errfh,*) 'The cause of this error may be ...'
      WRITE (errfh,*) '        a variable not defined in this namelist,'
      WRITE (errfh,*) '        wrong type of data for a variable.'
      CALL juDFT_error("atom_input: ERROR reading input",
     &                calledby="atom_input")

 913  CONTINUE
      WRITE (errfh,*) 'atom_input: ERROR reading record.',
     &               ' ios =',ios,
     &               ' line =',nline
      WRITE (errfh,*) buffer(1:nbuffer)
      CALL juDFT_error("atom_input: ERROR reading input",
     &                calledby="atom_input")

!----------------------------------------------------------------
      CONTAINS   ! INTERNAL subroutines
!----------------------------------------------------------------
      SUBROUTINE err( n )

      INTEGER, INTENT (IN) :: n

      WRITE(errfh,*)
      IF (n==1) THEN
        WRITE (errfh,*) 'atom_input: ERROR multiple namelists.',
     &               ' line =',nline
      ELSEIF (n==2) THEN
        WRITE (errfh,*) 'atom_input: ERROR unknown namelist.',
     &               ' line =',nline
      ELSEIF (n==3) THEN
        WRITE (errfh,*) 'atom_input: ERROR reading namelist.',
     &               ' line =',nline
      ELSE
        WRITE (errfh,*) 'atom_input: ERROR reading input.',
     &               ' line =',nline
      ENDIF
      WRITE (errfh,*) buffer(1:nbuffer)
      WRITE (errfh,*)
      fatalerror = .true.
      RETURN
      END SUBROUTINE err
!----------------------------------------------------------------
      END SUBROUTINE atom_input
!----------------------------------------------------------------
!================================================================
      SUBROUTINE read_allatoms(
767
     >                         bfh,l_buffer,
768 769 770 771 772 773 774 775
     X                         rmt,dx,jri,lmax,lnonsph,ncst,econfig,
     <                         bmu,ios)
!****************************************************************
!     reads in defaults for muffin-tin radius, mesh, etc.
!****************************************************************

      IMPLICIT NONE

776
      INTEGER, INTENT (IN)    :: bfh,l_buffer
777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794
      INTEGER, INTENT (INOUT) :: jri     ! mt radial mesh points
      INTEGER, INTENT (INOUT) :: lmax    ! max. l to include for density, overlap etc.
      INTEGER, INTENT (INOUT) :: lnonsph ! max. l for nonspherical MT-contributions
      INTEGER, INTENT (INOUT) :: ncst    ! # of core levels
      INTEGER, INTENT (OUT)   :: ios
      REAL, INTENT (INOUT)    :: rmt, dx ! muffin-tin radius and log. spacing
      REAL, INTENT (INOUT)    :: bmu     ! magnetic moment
      CHARACTER(len=l_buffer) :: econfig ! verbose electronic config

      NAMELIST /allatoms/ rmt,dx,jri,lmax,lnonsph,ncst,econfig,
     &                    bmu

      READ (bfh,allatoms,err=911,end=911,iostat=ios)

 911  CONTINUE
      END SUBROUTINE read_allatoms
!================================================================
      SUBROUTINE read_atom(
795
     >                     bfh,l_buffer,lotype,
796
     X                     id,z,rmt,jri,dx,lmax,lnonsph,ncst,econfig,
797
     <                     speciesName,bmu,lo,nlod,llod,ios )
798 799 800 801 802 803 804 805
!***********************************************************************
!     reads in muffin-tin radius, mesh, etc.
!***********************************************************************

      USE m_element, ONLY : z_namat
      IMPLICIT NONE

! ... arguments ...
806 807 808 809 810 811 812 813
      INTEGER, INTENT (IN)           :: bfh,l_buffer
      REAL, INTENT (OUT)             :: id,z,rmt,dx,bmu
      INTEGER                        :: lmax,lnonsph,ncst,jri,nlod,llod
      CHARACTER(len=l_buffer)        :: econfig
      CHARACTER(len=80)              :: lo
      CHARACTER(len=20), INTENT(OUT) :: speciesName
      INTEGER, INTENT (OUT)          :: ios
      CHARACTER(len=1), INTENT (IN)  :: lotype(0:3)
814 815 816 817 818

! ... internal variables ...
      INTEGER                  :: i,j,k,l,n
      REAL                     :: zz
      CHARACTER(len=2)         :: element
819
      CHARACTER(len=20)        :: name
820 821 822 823 824 825
      CHARACTER(len=80)        :: lo1

      CHARACTER(len=2) :: lotype2(0:3)
      DATA lotype2 /'sS','pP','dD','fF'/

      NAMELIST /atom/ id,z,rmt,dx,jri,lmax,lnonsph,ncst,
826
     &                econfig,bmu,lo,element,name
827 828 829 830

      id = -9999.9
      z  = -9999.9
      element = ' '
831 832
      speciesName = ''
      name = ''
833 834 835

      READ (bfh,atom,err=911,end=911,iostat=ios)

836 837
      speciesName = TRIM(ADJUSTL(name))

838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909
! -> determine which atom we are concerned with ...

      IF ((z < -9999.8).AND.(element.EQ.' ')) THEN
        WRITE (errfh,*)
     &       'ERROR! No element specified  in namelist atom...'
        WRITE (errfh,*) 'use z=.. or element=.. to define it!'
        ios = 3001
        RETURN
      ENDIF
      IF (id < -9999.8) THEN     ! if no id specified
        zz = REAL(z_namat(element))
        IF (z < 0.00) THEN
          IF (zz > eps) THEN
            id = zz              ! use element name
          ELSE
            id = z               ! or use "z" for id
          ENDIF
        ELSE
          IF (zz > 0 .AND. abs(zz-z)>0.5) THEN
            WRITE (warnfh,*)
            WRITE (warnfh,*) 'atom_input: WARNING! ',
     &       'z and z of specified element differ by more than 0.5. '
            WRITE (warnfh,*) '  z = ', z, 'element =',element
            WRITE (warnfh,*)
          ENDIF
        ENDIF
      ENDIF

!---> order local orbitals determine nlod, llod
      lo1 = adjustl(lo)
      lo = ' '
      i = 0
      n = 0
      DO l = 0, 3
        DO
          j = SCAN(lo1,lotype2(l))  ! search for 's' or 'S', 'p' or 'P' etc.
          IF (j > 0) THEN
            lo1(j:j) = ' '
            n = n + 1
            i = i + 1
            IF (j > 1) THEN
              k = SCAN(lo1(j-1:j-1),'123456') ! determine principal quantum number
              IF (k > 0) THEN
                lo(i:i) = lo1(j-1:j-1)
                lo1(j-1:j-1) = ' '
              ELSE
                lo(i:i) = '0'
              ENDIf
            ELSE
              lo(i:i) = '0'
            ENDIF
            i = i + 1
            lo(i:i) = lotype(l)
            nlod = max( nlod, n )
            llod = max( llod, l )
          ELSE
            EXIT
          ENDIF
        ENDDO
      ENDDO
      IF (len_trim(lo1) > 0) then
        WRITE (errfh,*) 'ERROR reading local orbital input...',lo1
        ios = 3002
      ENDIF

 911  CONTINUE
      END SUBROUTINE read_atom
!================================================================

      SUBROUTINE atom_defaults(
     >                         n,ntype,nlod,z,neq,
     X                         ncst2,nel,nlo,llo)
910
      USE m_juDFT
911 912 913 914 915 916 917 918
      IMPLICIT NONE

      INTEGER, INTENT (IN)    :: n,ntype,nlod,z
      INTEGER, INTENT (IN)    :: neq(ntype)
      INTEGER, INTENT (INOUT) :: nel,ncst2
      INTEGER, INTENT (INOUT) :: nlo(ntype),llo(nlod,ntype)
      

919 920 921 922 923 924 925
      INTEGER locore,lo
      INTEGER ncst1(0:103),nce(0:24)

!
! electrons associated with a given number of core-levels
!
      nce=-1;
926 927
      nce(0) = 0  ; nce(1) = 2  ; nce(2)= 4   ; nce(4) = 10  
      nce(5) = 12 ; nce(7) =18 ;nce(8)=20; 
928 929 930 931
      nce(9) = 28 ; nce(12) = 36; nce(14) = 46; nce(17) = 54
      nce(19) = 68; nce(21) = 78; nce(24) = 86


932 933
!
! number of core levels for each element; the INT(ncst1/100) number
934 935 936 937 938 939 940
! provides information about possible local orbitals: 
!    0  no LO
!    1  s-LO
!    2  p-LO
!    4  d-LO
!    8  f-LO
! Sums are allowed, i.e. 3 (s,p)-LO
941
!
942 943 944 945

!Defaults
      ncst1 =(/0,0,                                            0,        ! Va,H,He
     + 01, 01,                                  1, 1, 1, 1, 1, 1,        ! Li - Ne
946
     + 304,304,                                  4, 4, 4, 4, 4, 4,       ! Na - Ar
947 948 949 950 951 952 953 954
     + 307,307,307,307,307,307,307,307,207,207, 7,409,409,409,409,409,
     +                                                          409, 9,  ! K - Kr
     + 312,312,312,312,312,312,312,212,212,212,312,414,414,414,414,414,
     +                                                         414,414,  ! Rb - Xe
     + 317,317,217,217,217,217,217,217,217,217,217,17, 17,17,17,17,17,    ! Cs - Lu
     +    1119,1119,319,319,219,219,219,219,619,421,421,421,421,421,421,  ! Hf - Rn
     + 324,324,224,224,224,24,24,24,24,24,24,24, 24,24,24,24,24/)   ! Fr - Lw

955
      if (judft_was_argument("-fast_defaults")) 
956
     + ncst1 =(/0,0,                                                0,  ! Va,H,He
957 958
     +     01, 01,                                  1, 1, 1, 1, 1, 1,  ! Li - Ne
     +     04, 04,                                  4, 4, 4, 4, 4, 4,  ! Na - Ar
959 960 961 962 963 964
     +    307,307,207,207, 7, 7, 7, 7, 7, 7, 7, 7,409, 9, 9, 9, 9, 9,  ! K - Kr
     +    312,312,212,212,12,12,12,12,12,12,12,12,414,14,14,14,14,14,  ! Rb - Xe
     +    317,317,217,217,17,17,17,17,17,17,17,17, 17,17,17,17,17,     ! Cs - Lu
     +                219,19,19,19,19,19,19,19,19,421,21,21,21,21,21,  ! Hf - Rn
     +    324,324,224,224,224,24,24,24,24,24,24,24, 24,24,24,24,24/)   ! Fr - Lw

965 966 967 968

!
!--> determine core levels
!
969 970 971 972 973 974 975 976 977 978
      ncst2 = mod(ncst1( z ),100)
      lo=int(ncst1(z)/100)
      
      nel=nel+(z - nce(ncst2))*neq(n)
      nlo(n) = 0 ; locore = 0

      IF (btest(lo,0)) THEN !s-lo
         locore=locore+2
         ncst2=ncst2-1
         nlo(n)=nlo(n)+1
979
         llo(nlo(n),n)=0
980
      ENDIF
981 982 983 984
      IF (btest(lo,1)) THEN !p-lo
         locore=locore+6
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
985
         llo(nlo(n),n)=1
986 987 988 989 990
      ENDIF
      IF (btest(lo,2)) THEN !d-lo
         locore=locore+10
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
991
         llo(nlo(n),n)=2
992 993 994 995 996
      ENDIF
      IF (btest(lo,3)) THEN !f-lo
         locore=locore+14
         ncst2=ncst2-2
         nlo(n)=nlo(n)+1
997
         llo(nlo(n),n)=3
998 999 1000 1001
      ENDIF
      
      nel = nel +  locore  * neq(n)
      
1002 1003 1004
      END SUBROUTINE atom_defaults

      END MODULE m_atominput