vasp_tools/sd_rot_all-atoms.patch

   1 diff -Nur vasp.4.6.orig/dyna.F vasp.4.6-gamma-fullct/dyna.F
   2 --- vasp.4.6.orig/dyna.F        2009-09-16 10:45:06.050116866 +0200
   3 +++ vasp.4.6-gamma-fullct/dyna.F        2009-11-05 15:09:26.435422082 +0100
   4 @@ -1164,6 +1164,71 @@
   5
   6  !*********************************************************************
   7  !
   8 +! subroutine to transform vectors into the rotated constraints system
   9 +!
  10 +!*********************************************************************
  11 +
  12 +      SUBROUTINE SD_ROT(T_INFO,VEC,DIR,NI)
  13 +      USE poscar
  14 +      IMPLICIT NONE
  15 +
  16 +      TYPE (type_info)   T_INFO
  17 +      REAL(q)            VEC(3),TMP(3)
  18 +      CHARACTER*1        DIR
  19 +
  20 +      INTEGER            M,NI
  21 +
  22 +      IF((.NOT. T_INFO%LSFOR(1,NI)).OR. &
  23 +     &   (.NOT. T_INFO%LSFOR(2,NI)).OR. &
  24 +     &   (.NOT. T_INFO%LSFOR(3,NI))) THEN
  25 +         IF (DIR=='F') THEN
  26 +            IF (T_INFO%SD_ROT_Z(NI)/=0._q) THEN
  27 +               DO M=1,3
  28 +                  TMP(M)=VEC(M)
  29 +               ENDDO
  30 +               VEC(1)=COS(T_INFO%SD_ROT_Z(NI))*TMP(1)- &
  31 +     &                SIN(T_INFO%SD_ROT_Z(NI))*TMP(2)
  32 +               VEC(2)=SIN(T_INFO%SD_ROT_Z(NI))*TMP(1)+ &
  33 +     &                COS(T_INFO%SD_ROT_Z(NI))*TMP(2)
  34 +            ENDIF
  35 +            IF (T_INFO%SD_ROT_X(NI)/=0._q) THEN
  36 +               DO M=1,3
  37 +                  TMP(M)=VEC(M)
  38 +               ENDDO
  39 +               VEC(2)=COS(T_INFO%SD_ROT_X(NI))*TMP(2)- &
  40 +     &                SIN(T_INFO%SD_ROT_X(NI))*TMP(3)
  41 +               VEC(3)=SIN(T_INFO%SD_ROT_X(NI))*TMP(2)+ &
  42 +     &                COS(T_INFO%SD_ROT_X(NI))*TMP(3)
  43 +            ENDIF
  44 +         ELSE
  45 +            IF (T_INFO%SD_ROT_X(NI)/=0._q) THEN
  46 +               DO M=1,3
  47 +                  TMP(M)=VEC(M)
  48 +               ENDDO
  49 +               VEC(2)=COS(-T_INFO%SD_ROT_X(NI))*TMP(2)- &
  50 +     &                SIN(-T_INFO%SD_ROT_X(NI))*TMP(3)
  51 +               VEC(3)=SIN(-T_INFO%SD_ROT_X(NI))*TMP(2)+ &
  52 +     &                COS(-T_INFO%SD_ROT_X(NI))*TMP(3)
  53 +            ENDIF
  54 +            IF (T_INFO%SD_ROT_Z(NI)/=0._q) THEN
  55 +               DO M=1,3
  56 +                  TMP(M)=VEC(M)
  57 +               ENDDO
  58 +               VEC(1)=COS(-T_INFO%SD_ROT_Z(NI))*TMP(1)- &
  59 +     &                SIN(-T_INFO%SD_ROT_Z(NI))*TMP(2)
  60 +               VEC(2)=SIN(-T_INFO%SD_ROT_Z(NI))*TMP(1)+ &
  61 +     &                COS(-T_INFO%SD_ROT_Z(NI))*TMP(2)
  62 +            ENDIF
  63 +         ENDIF
  64 +      ENDIF
  65 +
  66 +      RETURN
  67 +
  68 +      END
  69 +
  70 +
  71 +!*********************************************************************
  72 +!
  73  ! subroutine to set selected force components to zero
  74  !
  75  !*********************************************************************
  76 @@ -1184,19 +1249,44 @@
  77        IF (T_INFO%LSDYN) THEN
  78  !-----Selective dynamics here ... :
  79           DO NI=1,T_INFO%NIONS
  80 +!-----transformed selective dynamics
  81 +            IF(T_INFO%SD_ROT) THEN
  82 +               DO M=1,3
  83 +                  VTMP(M)=VEL(M,NI)
  84 +               ENDDO
  85 +               CALL SD_ROT(T_INFO,VTMP,'F',NI)
  86 +               DO M=1,3
  87 +                  VEL(M,NI)=VTMP(M)
  88 +               ENDDO
  89 +            ENDIF
  90  !-----reset the velocities of the selected coordinates ...
  91              DO M=1,3
  92                 IF (.NOT.T_INFO%LSFOR(M,NI)) VEL(M,NI)=0._q
  93              ENDDO
  94 +!-----transform back to direct coordinates
  95 +            IF(T_INFO%SD_ROT) THEN
  96 +               DO M=1,3
  97 +                  VTMP(M)=VEL(M,NI)
  98 +               ENDDO
  99 +               CALL SD_ROT(T_INFO,VTMP,'B',NI)
 100 +               DO M=1,3
 101 +                  VEL(M,NI)=VTMP(M)
 102 +               ENDDO
 103 +            ENDIF
 104  !-----and reset the selected force coordinates (warning: forces are
 105  !     given in cartesian, selection is made in direct coordinates!):
 106              DO M=1,3
 107                VTMP(M)=TIFOR(M,NI)
 108              ENDDO
 109              CALL KARDIR(1,VTMP,LATT_CUR%B)
 110 +!-----transformed selective dynamics
 111 +            IF(T_INFO%SD_ROT) CALL SD_ROT(T_INFO,VTMP,'F',NI)
 112 +!-----the actual reset
 113              DO M=1,3
 114                IF (.NOT.T_INFO%LSFOR(M,NI)) VTMP(M)=0._q
 115              ENDDO
 116 +!-----transform back to direct coordinates
 117 +            IF(T_INFO%SD_ROT) CALL SD_ROT(T_INFO,VTMP,'B',NI)
 118              CALL DIRKAR(1,VTMP,LATT_CUR%A)
 119              DO M=1,3
 120                TIFOR(M,NI)=VTMP(M)
 121 @@ -1222,10 +1312,30 @@
 122        IF (T_INFO%LSDYN) THEN
 123  !-----Selective dynamics here ... :
 124           DO NI=1,T_INFO%NIONS
 125 +!-----transformed selective dynamics
 126 +            IF(T_INFO%SD_ROT) THEN
 127 +               DO M=1,3
 128 +                  VTMP(M)=VEL(M,NI)
 129 +               ENDDO
 130 +               CALL SD_ROT(T_INFO,VTMP,'F',NI)
 131 +               DO M=1,3
 132 +                  VEL(M,NI)=VTMP(M)
 133 +               ENDDO
 134 +            ENDIF
 135  !-----reset the velocities of the selected coordinates ...
 136              DO M=1,3
 137                 IF (.NOT.T_INFO%LSFOR(M,NI)) VEL(M,NI)=0._q
 138              ENDDO
 139 +!-----transform back to direct coordinates
 140 +            IF(T_INFO%SD_ROT) THEN
 141 +               DO M=1,3
 142 +                  VTMP(M)=VEL(M,NI)
 143 +               ENDDO
 144 +               CALL SD_ROT(T_INFO,VTMP,'B',NI)
 145 +               DO M=1,3
 146 +                  VEL(M,NI)=VTMP(M)
 147 +               ENDDO
 148 +            ENDIF
 149           ENDDO
 150        ENDIF
 151        END SUBROUTINE
 152 diff -Nur vasp.4.6.orig/main.F vasp.4.6-gamma-fullct/main.F
 153 --- vasp.4.6.orig/main.F        2009-09-16 10:45:05.747597375 +0200
 154 +++ vasp.4.6-gamma-fullct/main.F        2009-11-05 15:09:26.449951618 +0100
 155 @@ -1929,7 +1929,8 @@
 156           ! write header
 157           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 158          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 159 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 160 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 161 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 162           io_end
 163           ! write AE charge density
 164           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 165 @@ -1951,7 +1952,8 @@
 166           ! write header
 167           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 168          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 169 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 170 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 171 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 172           io_end
 173           ! write AE core charge density
 174           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 175 @@ -3478,7 +3480,7 @@
 176       io_begin
 177
 178        CALL OUTPOS(13,.TRUE.,T_INFO%SZNAM2,LATT_CUR%SCALE,DYN%AC,T_INFO%NTYP,T_INFO%NITYP,T_INFO%LSDYN, &
 179 -     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR )
 180 +     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 181        CALL OUTPOS_TRAIL(13,IO%LOPEN, LATT_CUR, T_INFO, DYN)
 182
 183       io_end
 184 @@ -3489,7 +3491,7 @@
 185
 186        io_begin
 187        CALL OUTPOS(70,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 188 -     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR)
 189 +     &                  T_INFO%NIONS,DYN%POSIOC,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 190        io_end
 191
 192        DO ISP=1,WDES%NCDIJ
 193 @@ -3828,7 +3830,7 @@
 194           REWIND 18
 195           ! since t
 196           CALL OUTPOS(18,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 197 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 198 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 199           io_end
 200  ! if you uncomment the following lines the pseudo core charge density
 201  ! is added to the pseudo charge density
 202 @@ -3855,7 +3857,7 @@
 203           IF (IO%LOPEN) OPEN(IO%IUVTOT,FILE='LOCPOT',STATUS='UNKNOWN')
 204           REWIND IO%IUVTOT
 205           CALL OUTPOS(IO%IUVTOT,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 206 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 207 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 208           io_end
 209  ! comment out the following line to add  exchange correlation
 210           INFO%LEXCHG=-1
 211 @@ -3936,7 +3938,8 @@
 212           ! write header
 213           CALL OUTPOS(99,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A, &
 214          &             T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 215 -        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 216 +        &              T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR, &
 217 +        &              T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 218           io_end
 219           ! write AE charge density
 220           CALL OUTCHG(GRIDC,99,.TRUE.,CHTOT)
 221 @@ -3959,7 +3962,7 @@
 222        io_begin
 223        OPEN(UNIT=53,FILE='ELFCAR',STATUS='UNKNOWN')
 224        CALL OUTPOS(53,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP,T_INFO%NITYP,.FALSE., &
 225 -     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 226 +     &                  T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 227        io_end
 228
 229        DO ISP=1,WDES%NCDIJ
 230 diff -Nur vasp.4.6.orig/pardens.F vasp.4.6-gamma-fullct/pardens.F
 231 --- vasp.4.6.orig/pardens.F     2009-09-16 10:45:06.294577287 +0200
 232 +++ vasp.4.6-gamma-fullct/pardens.F     2009-11-05 15:09:26.453773187 +0100
 233 @@ -308,7 +308,7 @@
 234  ! I do not call <<write_pard>> here, because I handle the total charge a little bit
 235  ! differnt, and the output to <<CHG>> is also differnt
 236         do_io CALL OUTPOS(iuchgcar,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP, &
 237 -            T_INFO%NITYP,.FALSE.,T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 238 +            T_INFO%NITYP,.FALSE.,T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 239
 240         CALL OUTCHG(GRIDC,iuchgcar,.TRUE.,CHTOT)
 241
 242 @@ -320,7 +320,7 @@
 243         do_io CLOSE(iuchgcar)
 244
 245         do_io CALL OUTPOS(iuchg,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP, &
 246 -            T_INFO%NITYP,.FALSE.,T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 247 +            T_INFO%NITYP,.FALSE.,T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 248
 249         CALL OUTCHG(GRIDC,iuchg,.FALSE.,CHTOT)
 250
 251 @@ -1154,7 +1154,7 @@
 252
 253        ! and use the usual output routines
 254        CALL OUTPOS(iunit,.FALSE.,INFO%SZNAM1,LATT_CUR%SCALE,LATT_CUR%A,T_INFO%NTYP, &
 255 -            T_INFO%NITYP,.FALSE.,T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR)
 256 +            T_INFO%NITYP,.FALSE.,T_INFO%NIONS,DYN%POSION,T_INFO%LSFOR,T_INFO%SD_ROT,T_INFO%SD_ROT_Z,T_INFO%SD_ROT_X)
 257        io_end
 258
 259        CALL OUTCHG(GRIDC,iunit,.FALSE.,CHTOT)
 260 diff -Nur vasp.4.6.orig/poscar.F vasp.4.6-gamma-fullct/poscar.F
 261 --- vasp.4.6.orig/poscar.F      2009-09-16 10:45:06.074097686 +0200
 262 +++ vasp.4.6-gamma-fullct/poscar.F      2009-11-05 15:19:56.505775347 +0100
 263 @@ -181,6 +181,7 @@
 264        INTEGER I,NT,NI,NSCALE
 265        REAL(q) SCALEX,SCALEY,SCALEZ
 266        REAL(q) POTIMR
 267 +      REAL(q),PARAMETER :: PI=3.1415926536_q
 268
 269        OPEN(UNIT=15,FILE=DIR_APP(1:DIR_LEN)//'POSCAR',STATUS='OLD')
 270
 271 @@ -269,6 +270,17 @@
 272        ENDIF
 273
 274        READ(15,'(A1)') CSEL
 275 +      T_INFO%SD_ROT=.FALSE.
 276 +      IF ((CSEL=='T').OR.(CSEL=='t').OR. &
 277 +     &    (CSEL=='R').OR.(CSEL=='r')) THEN
 278 +!-----transformed/rotated selective dynamics switched on
 279 +         T_INFO%SD_ROT=.TRUE.
 280 +!-----print some info and convert to rad
 281 +         WRITE(IU6,*) ' rotated selective dynamics switched on'
 282 +!-----switch on selective dynamics for further processing
 283 +         CSEL='s'
 284 +      ENDIF
 285 +
 286        T_INFO%LSDYN=((CSEL=='S').OR.(CSEL=='s'))
 287        IF (T_INFO%LSDYN) READ(15,'(A1)') CSEL
 288        IF (CSEL=='K'.OR.CSEL=='k'.OR. &
 289 @@ -288,6 +300,12 @@
 290       &         DYN%D2C(3,NIOND), &
 291       &         DYN%VEL(3,NIOND),DYN%D2(3,NIOND),DYN%D3(3,NIOND))
 292
 293 +      ALLOCATE(T_INFO%SD_ROT_Z(NIOND))
 294 +      ALLOCATE(T_INFO%SD_ROT_X(NIOND))
 295 +
 296 +      T_INFO%SD_ROT_Z=0._q
 297 +      T_INFO%SD_ROT_X=0._q
 298 +
 299  ! alias T_INFO%POSION
 300        T_INFO%POSION => DYN%POSION
 301
 302 @@ -298,12 +316,21 @@
 303        DYN%D3    =0
 304
 305        DO NI=1,T_INFO%NIONS
 306 +      IF (T_INFO%SD_ROT) THEN
 307 +      READ(15,*,ERR=400,END=400) DYN%POSION(1,NI),DYN%POSION(2,NI),DYN%POSION(3,NI), &
 308 +     &      T_INFO%LSFOR(1,NI),T_INFO%LSFOR(2,NI),T_INFO%LSFOR(3,NI), &
 309 +     &      T_INFO%SD_ROT_Z(NI), T_INFO%SD_ROT_X(NI)
 310 +!-----convert to rad
 311 +      T_INFO%SD_ROT_Z(NI)=PI*T_INFO%SD_ROT_Z(NI)/180.0
 312 +      T_INFO%SD_ROT_X(NI)=PI*T_INFO%SD_ROT_X(NI)/180.0
 313 +      ELSE
 314        IF (T_INFO%LSDYN) THEN
 315        READ(15,*,ERR=400,END=400) DYN%POSION(1,NI),DYN%POSION(2,NI),DYN%POSION(3,NI), &
 316       &      T_INFO%LSFOR(1,NI),T_INFO%LSFOR(2,NI),T_INFO%LSFOR(3,NI)
 317        ELSE
 318        READ(15,*,ERR=400,END=400) DYN%POSION(1,NI),DYN%POSION(2,NI),DYN%POSION(3,NI)
 319        ENDIF
 320 +      ENDIF
 321        ENDDO
 322
 323        IF (CSEL=='K') THEN
 324 @@ -538,17 +565,19 @@
 325  !***********************************************************************
 326
 327        SUBROUTINE OUTPOS(IU,LLONG,SZNAM,SCALE,A,NTYP,NITYP,LSDYN, &
 328 -     &                  NIONS,POSION,LSFOR )
 329 +     &                  NIONS,POSION,LSFOR,SD_ROT,SD_ROT_Z,SD_ROT_X)
 330        USE prec
 331        IMPLICIT REAL(q) (A-H,O-Z)
 332
 333 -      LOGICAL LLONG,LSDYN,LSFOR
 334 +      LOGICAL LLONG,LSDYN,LSFOR,SD_ROT
 335 +      REAL(q), POINTER :: SD_ROT_Z(:), SD_ROT_X(:)
 336        DIMENSION A(3,3)
 337        DIMENSION POSION(3,NIONS)
 338        DIMENSION LSFOR (3,NIONS)
 339        DIMENSION NITYP(NTYP)
 340        CHARACTER*40 FORM
 341        CHARACTER*40 SZNAM
 342 +      REAL(q),PARAMETER :: PI=3.1415926536_q
 343
 344  !-----direct lattice
 345        WRITE(IU,'(A40)') SZNAM
 346 @@ -562,14 +591,26 @@
 347        WRITE(IU,FORM) (A(1,I)/SCALE,A(2,I)/SCALE,A(3,I)/SCALE,I=1,3)
 348
 349        WRITE(IU,'(20I4)') (NITYP(NT),NT=1,NTYP)
 350 -      IF (LSDYN) WRITE(13,'(A18)') 'Selective dynamics'
 351 +      IF (LSDYN) THEN
 352 +         IF (SD_ROT) THEN
 353 +            WRITE(13,'(A30)') 'Transformed selective dynamics'
 354 +         ELSE
 355 +            WRITE(13,'(A18)') 'Selective dynamics'
 356 +         ENDIF
 357 +      ENDIF
 358        WRITE(IU,'(A6)')'Direct'
 359
 360        IF (LSDYN) THEN
 361        IF (LLONG) THEN
 362          FORM='(3F20.16,3L4)'
 363 +        IF (SD_ROT) THEN
 364 +           FORM='(3F20.16,3L4,2F20.12)'
 365 +        ENDIF
 366        ELSE
 367          FORM='(3F10.6,3L2)'
 368 +        IF (SD_ROT) THEN
 369 +           FORM='(3F10.6,3L2,2F10.2)'
 370 +        ENDIF
 371        ENDIF
 372        ELSE
 373        IF (LLONG) THEN
 374 @@ -579,6 +620,12 @@
 375        ENDIF
 376        ENDIF
 377
 378 +      IF(SD_ROT) THEN
 379 +          WRITE(IU,FORM) &
 380 +     &      (POSION(1,NI),POSION(2,NI),POSION(3,NI), &
 381 +     &       LSFOR(1,NI),LSFOR(2,NI),LSFOR(3,NI), &
 382 +     &       SD_ROT_Z(NI)*180.0/PI, SD_ROT_X(NI)*180.0/PI,NI=1,NIONS)
 383 +      ELSE
 384        IF (LSDYN) THEN
 385            WRITE(IU,FORM) &
 386       &      (POSION(1,NI),POSION(2,NI),POSION(3,NI), &
 387 @@ -587,6 +634,7 @@
 388            WRITE(IU,FORM) &
 389       &      (POSION(1,NI),POSION(2,NI),POSION(3,NI),NI=1,NIONS)
 390        ENDIF
 391 +      ENDIF
 392        IF (.NOT.LLONG) WRITE(IU,*)
 393        RETURN
 394        END SUBROUTINE
 395 diff -Nur vasp.4.6.orig/poscar.inc vasp.4.6-gamma-fullct/poscar.inc
 396 --- vasp.4.6.orig/poscar.inc    2009-09-16 10:45:06.791087379 +0200
 397 +++ vasp.4.6-gamma-fullct/poscar.inc    2009-11-03 11:58:39.388412198 +0100
 398 @@ -14,6 +14,9 @@
 399          INTEGER NIONS                 ! actual number of ions
 400          INTEGER NIONP                 ! actual number of ions inc. empty spheres
 401          LOGICAL LSDYN                 ! selective dynamics (yes/ no)
 402 +        LOGICAL SD_ROT                ! rotated selective dynamics (yes/ no)
 403 +        REAL(q), POINTER :: SD_ROT_Z(:) ! constraints rotation (z-axis, 1st rot)
 404 +        REAL(q), POINTER :: SD_ROT_X(:) ! constraints rotation (x-axis, 2nd rot)
 405          LOGICAL LDIRCO                ! positions in direct/recproc. lattice
 406          REAL(q), POINTER :: POSION(:,:)  ! positions usually same as DYN%POSION
 407          LOGICAL,POINTER ::  LSFOR(:,:) ! selective dynamics