symm_hf.F90 21.1 KB
 Daniel Wortmann committed Jun 21, 2017 1 2 3 4 5 6 7 8 9 10 11 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! This module generates the little group of k and the extended irr. ! ! BZ. Furthermore it calculates the irr. representation ! ! ! ! P(R,T)\phi_n,k = \sum_{n'} rep_v(n',n) *\phi_n',k ! ! where ! ! P is an element of the little group of k ! ! n' runs over group of degenerat states belonging to n. ! ! ! ! M.Betzinger (09/07) ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  Gregor Michalicek committed Dec 09, 2018 12 MODULE m_symm_hf  Daniel Wortmann committed Jun 21, 2017 13 14 15  #define irreps .false.  Gregor Michalicek committed Dec 09, 2018 16 CONTAINS  Daniel Wortmann committed Jun 21, 2017 17   Gregor Michalicek committed Dec 11, 2018 18 SUBROUTINE symm_hf_init(sym,kpts,nk,nsymop,rrot,psym)  Gregor Michalicek committed Dec 09, 2018 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  USE m_types USE m_util ,ONLY: modulo1 IMPLICIT NONE TYPE(t_sym), INTENT(IN) :: sym TYPE(t_kpts), INTENT(IN) :: kpts INTEGER, INTENT(IN) :: nk INTEGER, INTENT(OUT) :: nsymop INTEGER, INTENT(INOUT) :: rrot(3,3,sym%nsym) INTEGER, INTENT(INOUT) :: psym(sym%nsym) ! Note: psym is only filled up to index nsymop INTEGER :: i REAL :: rotkpt(3) ! calculate rotations in reciprocal space DO i = 1, sym%nsym IF(i.LE.sym%nop) THEN rrot(:,:,i) = transpose(sym%mrot(:,:,sym%invtab(i))) ELSE rrot(:,:,i) = -rrot(:,:,i-sym%nop) END IF END DO ! determine little group of k., i.e. those symmetry operations ! which keep bk(:,nk) invariant ! nsymop :: number of such symmetry-operations ! psym :: points to the symmetry-operation psym = 0 nsymop = 0 DO i = 1, sym%nsym rotkpt = matmul(rrot(:,:,i), kpts%bkf(:,nk)) !transfer rotkpt into BZ rotkpt = modulo1(rotkpt,kpts%nkpt3) !check if rotkpt is identical to bk(:,nk) IF(maxval(abs(rotkpt - kpts%bkf(:,nk))) .LE. 1E-07) THEN nsymop = nsymop + 1 psym(nsymop) = i END IF END DO  Gregor Michalicek committed Dec 11, 2018 64 65 66  WRITE(6,'(A,i3)') ' nk',nk WRITE(6,'(A,3f10.5)') ' kpts%bkf(:,nk):',kpts%bkf(:,nk) WRITE(6,'(A,i3)') ' Number of elements in the little group:',nsymop  Gregor Michalicek committed Dec 09, 2018 67 68 69 70  END SUBROUTINE symm_hf_init SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&  Gregor Michalicek committed Dec 11, 2018 71  lapw,jsp,mpi,rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,&  Gregor Michalicek committed Dec 10, 2018 72  pointer_EIBZ,nsest,indx_sest)  Daniel Wortmann committed Jun 21, 2017 73 74  USE m_constants  Gregor Michalicek committed Dec 09, 2018 75  USE m_types  Daniel Wortmann committed Jun 21, 2017 76  USE m_util ,ONLY: modulo1,intgrf,intgrf_init  Daniel Wortmann committed Jul 14, 2017 77  USE m_olap ,ONLY: wfolap_inv,wfolap_noinv,wfolap1,wfolap_init  Daniel Wortmann committed Jun 21, 2017 78  USE m_trafo ,ONLY: waveftrafo_symm  Daniel Wortmann committed Jul 11, 2017 79  USE m_io_hybrid  Daniel Wortmann committed Jun 21, 2017 80 81  IMPLICIT NONE  Daniel Wortmann committed Jun 22, 2017 82 83  TYPE(t_hybdat),INTENT(IN) :: hybdat  Daniel Wortmann committed Jun 21, 2017 84 85  TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_dimension),INTENT(IN) :: dimension  Daniel Wortmann committed Jul 03, 2017 86 87  TYPE(t_hybrid),INTENT(IN) :: hybrid TYPE(t_sym),INTENT(IN) :: sym  Daniel Wortmann committed Jun 21, 2017 88 89  TYPE(t_cell),INTENT(IN) :: cell TYPE(t_kpts),INTENT(IN) :: kpts  Daniel Wortmann committed Jul 03, 2017 90  TYPE(t_atoms),INTENT(IN) :: atoms  Daniel Wortmann committed Jun 21, 2017 91 92 93  TYPE(t_lapw),INTENT(IN) :: lapw ! - scalars -  Daniel Wortmann committed Jul 03, 2017 94  INTEGER,INTENT(IN) :: nk  Daniel Wortmann committed Jun 21, 2017 95 96  INTEGER,INTENT(IN) :: jsp INTEGER,INTENT(OUT) :: nkpt_EIBZ  Gregor Michalicek committed Dec 09, 2018 97  INTEGER,INTENT(IN) :: nsymop  Daniel Wortmann committed Jun 21, 2017 98 99  ! - arrays -  Gregor Michalicek committed Dec 09, 2018 100 101  INTEGER,INTENT(IN) :: rrot(3,3,sym%nsym) INTEGER,INTENT(IN) :: psym(sym%nsym)  Daniel Wortmann committed Jul 03, 2017 102  INTEGER,INTENT(OUT) :: parent(kpts%nkptf)  Daniel Wortmann committed Jul 18, 2017 103  INTEGER,INTENT(OUT) :: nsest(hybrid%nbands(nk)), indx_sest(hybrid%nbands(nk),hybrid%nbands(nk))  Daniel Wortmann committed Jun 21, 2017 104  INTEGER,ALLOCATABLE,INTENT(OUT) :: pointer_EIBZ(:)  Gregor Michalicek committed Dec 09, 2018 105  INTEGER,ALLOCATABLE,INTENT(OUT) :: n_q(:)  Daniel Wortmann committed Jun 21, 2017 106   Daniel Wortmann committed Jul 03, 2017 107  REAL,INTENT(IN) :: eig_irr(dimension%neigd,kpts%nkpt)  Daniel Wortmann committed Jun 21, 2017 108 109 110 111 112 113 114 115 116 117 118 119  ! - local scalars - INTEGER :: ikpt,ikpt1,iop,isym,iisym,m INTEGER :: itype,ieq,iatom,ratom INTEGER :: iband,iband1,iband2,iatom0 INTEGER :: i,j,ic,ic1,ic2 INTEGER :: irecl_cmt,irecl_z INTEGER :: ok INTEGER :: l,lm INTEGER :: n1,n2,nn INTEGER :: ndb,ndb1,ndb2 INTEGER :: nrkpt  Gregor Michalicek committed Dec 10, 2018 120  INTEGER :: maxndb, nddb  Daniel Wortmann committed Jun 21, 2017 121 122 123 124 125 126 127  REAL :: tolerance,pi COMPLEX :: cdum COMPLEX , PARAMETER :: img = (0d0,1d0) ! - local arrays -  Daniel Wortmann committed Jul 03, 2017 128 129  INTEGER :: neqvkpt(kpts%nkptf) INTEGER :: list(kpts%nkptf)  Gregor Michalicek committed Dec 10, 2018 130  INTEGER :: degenerat(hybrid%ne_eig(nk))  Daniel Wortmann committed Jun 21, 2017 131 132 133 134 135 136 137 138 139 140 141 142  INTEGER,ALLOCATABLE :: help(:) REAL :: rotkpt(3),g(3) REAL ,ALLOCATABLE :: olapmt(:,:,:,:) COMPLEX :: cmt(dimension%neigd,hybrid%maxlmindx,atoms%nat) COMPLEX :: carr1(hybrid%maxlmindx,atoms%nat) COMPLEX,ALLOCATABLE :: carr(:),wavefolap(:,:) COMPLEX,ALLOCATABLE :: cmthlp(:,:,:) COMPLEX,ALLOCATABLE :: cpwhlp(:,:) COMPLEX,ALLOCATABLE :: trace(:,:)  Daniel Wortmann committed Jul 14, 2017 143  TYPE(t_mat) :: olappw,z  Daniel Wortmann committed Jun 21, 2017 144 145 146  COMPLEX,ALLOCATABLE :: rep_d(:,:,:) LOGICAL,ALLOCATABLE :: symequivalent(:,:)  Gregor Michalicek committed Dec 11, 2018 147  WRITE(6,'(A)') new_line('n') // new_line('n') // '### subroutine: symm ###'  Daniel Wortmann committed Jun 21, 2017 148 149 150 151 152 153 154  ! determine extented irreducible BZ of k ( EIBZ(k) ), i.e. ! those k-points, which can generate the whole BZ by ! applying the symmetry operations of the little group of k neqvkpt = 0  Daniel Wortmann committed Jul 03, 2017 155  DO i=1,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 156 157 158  list(i) = i-1 END DO  Daniel Wortmann committed Jul 03, 2017 159  DO ikpt=2,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 160 161  DO iop=1,nsymop  Daniel Wortmann committed Jul 03, 2017 162  rotkpt = matmul( rrot(:,:,psym(iop)), kpts%bkf(:,ikpt) )  Daniel Wortmann committed Jun 21, 2017 163 164 165 166 167 168  !transfer rotkpt into BZ rotkpt = modulo1(rotkpt,kpts%nkpt3) !determine number of rotkpt nrkpt = 0  Daniel Wortmann committed Jul 03, 2017 169 170  DO ikpt1=1,kpts%nkptf IF ( maxval( abs( rotkpt - kpts%bkf(:,ikpt1) ) ) <= 1E-06 ) THEN  Daniel Wortmann committed Jun 21, 2017 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190  nrkpt = ikpt1 EXIT END IF END DO IF( nrkpt .eq.0 ) STOP 'symm: Difference vector not found !' IF( list(nrkpt) .ne. 0) THEN list(nrkpt) = 0 neqvkpt(ikpt) = neqvkpt(ikpt) + 1 parent(nrkpt) = ikpt END IF IF ( all(list .eq. 0) ) EXIT END DO END DO ! for the Gamma-point holds: parent(1) = 1 neqvkpt(1) = 1  Daniel Wortmann committed Jul 14, 2017 191   Daniel Wortmann committed Jun 21, 2017 192 193 194  ! determine number of members in the EIBZ(k) ic = 0  Daniel Wortmann committed Jul 03, 2017 195  DO ikpt=1,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 196 197 198 199 200 201  IF(parent(ikpt) .eq. ikpt) ic = ic + 1 END DO nkpt_EIBZ = ic ALLOCATE( pointer_EIBZ(nkpt_EIBZ) ) ic = 0  Daniel Wortmann committed Jul 03, 2017 202  DO ikpt=1,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 203 204 205 206 207 208  IF(parent(ikpt) .eq. ikpt) THEN ic = ic + 1 pointer_EIBZ(ic) = ikpt END IF END DO  Gregor Michalicek committed Dec 11, 2018 209  WRITE(6,'(A,i5)') ' Number of k-points in the EIBZ',nkpt_EIBZ  Daniel Wortmann committed Jun 21, 2017 210 211 212 213 214 215 216 217 218  ! determine the factor n_q, that means the number of symmetrie operations of the little group of bk(:,nk) ! which keep q (in EIBZ) invariant ALLOCATE( n_q(nkpt_EIBZ) ) ic = 0 n_q = 0  Daniel Wortmann committed Jul 03, 2017 219  DO ikpt = 1,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 220 221 222 223  IF ( parent(ikpt) .eq. ikpt ) THEN ic = ic + 1 DO iop=1,nsymop isym = psym(iop)  Daniel Wortmann committed Jul 03, 2017 224  rotkpt = matmul( rrot(:,:,isym), kpts%bkf(:,ikpt) )  Daniel Wortmann committed Jun 21, 2017 225 226 227 228 229  !transfer rotkpt into BZ rotkpt = modulo1(rotkpt,kpts%nkpt3) !check if rotkpt is identical to bk(:,ikpt)  Daniel Wortmann committed Jul 03, 2017 230  IF( maxval( abs( rotkpt - kpts%bkf(:,ikpt) ) ) .le. 1E-06) THEN  Daniel Wortmann committed Jun 21, 2017 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246  n_q(ic) = n_q(ic) + 1 END IF END DO END IF END DO IF( ic .ne. nkpt_EIBZ ) STOP 'symm: failure EIBZ' ! calculate degeneracy: ! degenerat(i) = 1 state i is not degenerat, ! degenerat(i) = j state i has j-1 degenerat states at {i+1,...,i+j-1} ! degenerat(i) = 0 state i is degenerat tolerance = 1E-07 !0.00001 degenerat = 1  Gregor Michalicek committed Dec 11, 2018 247 248  WRITE(6,'(A,f10.8)') ' Tolerance for determining degenerate states=', tolerance  Daniel Wortmann committed Jun 21, 2017 249   Daniel Wortmann committed Jul 18, 2017 250 251  DO i=1,hybrid%nbands(nk) DO j=i+1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 252 253 254 255 256 257  IF( abs(eig_irr(i,nk)-eig_irr(j,nk)) .le. tolerance) THEN degenerat(i) = degenerat(i) + 1 END IF END DO END DO  Daniel Wortmann committed Jul 18, 2017 258  DO i=1,hybrid%ne_eig(nk)  Daniel Wortmann committed Jun 21, 2017 259 260 261 262 263 264 265 266 267 268 269 270  IF ( degenerat(i) .ne. 1 .or. degenerat(i) .ne. 0 ) THEN degenerat(i+1:i+degenerat(i)-1) = 0 END IF END DO ! maximal number of degenerate bands -> maxndb maxndb = maxval(degenerat) ! number of different degenerate bands/states nddb = count( degenerat .ge. 1)  Gregor Michalicek committed Dec 11, 2018 271 272 273 274  WRITE(6,*) ' Degenerate states:' DO iband = 1,hybrid%nbands(nk)/5+1 WRITE(6,'(5i5)')degenerat(iband*5-4:min(iband*5,hybrid%nbands(nk))) END DO  Daniel Wortmann committed Jun 21, 2017 275 276 277 278 279 280 281  IF( irreps ) THEN ! calculate representation, i.e. the action of an element of ! the little group of k on \phi_n,k: ! P(R,T)\phi_n,k = \sum_{n'\in degenerat(n)} rep_v(n',n) *\phi_n',k ! read in cmt and z at current k-point (nk)  Daniel Wortmann committed Jul 11, 2017 282  CALL read_cmt(cmt,nk)  Daniel Wortmann committed Jul 14, 2017 283  call read_z(z,nk)  Daniel Wortmann committed Jun 21, 2017 284 285  ALLOCATE(rep_d(maxndb,nddb,nsymop),stat=ok )  Gregor Michalicek committed Dec 09, 2018 286  IF(ok.NE.0) STOP 'symm: failure allocation rep_v'  Daniel Wortmann committed Jun 21, 2017 287   Daniel Wortmann committed Jul 14, 2017 288 289  call olappw%alloc(z%l_real,lapw%nv(jsp),lapw%nv(jsp)) ALLOCATE( olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype),stat=ok)  Gregor Michalicek committed Dec 09, 2018 290  IF(ok.NE.0) STOP 'symm: failure allocation olapmt'  Daniel Wortmann committed Jun 21, 2017 291 292  olapmt = 0  Gregor Michalicek committed Dec 09, 2018 293  CALL wfolap_init(olappw,olapmt,lapw%gvec(:,:,jsp),atoms,hybrid,cell,hybdat%bas1,hybdat%bas2)  Daniel Wortmann committed Jun 21, 2017 294   Gregor Michalicek committed Dec 09, 2018 295 296  ALLOCATE(cmthlp(hybrid%maxlmindx,atoms%nat,maxndb), cpwhlp(lapw%nv(jsp),maxndb),stat= ok ) IF(ok.NE.0) STOP 'symm: failure allocation cmthlp/cpwhlp'  Daniel Wortmann committed Jun 21, 2017 297 298 299 300 301  DO isym=1,nsymop iop= psym(isym) ic = 0  Daniel Wortmann committed Jul 18, 2017 302  DO i=1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 303 304 305 306 307 308  ndb = degenerat(i) IF ( ndb .ge. 1 ) THEN ic = ic + 1 cmthlp = 0 cpwhlp = 0  Gregor Michalicek committed Dec 09, 2018 309 310  CALL waveftrafo_symm(cmthlp(:,:,:ndb),cpwhlp(:,:ndb),cmt,z%l_real,z%data_r,z%data_c,& i,ndb,nk,iop,atoms,hybrid,kpts,sym,jsp,dimension,cell,lapw)  Daniel Wortmann committed Jun 21, 2017 311 312 313  DO iband = 1,ndb carr1 = cmt(iband+i-1,:,:)  Daniel Wortmann committed Jul 14, 2017 314 315 316 317 318 319 320  IF(z%l_real) THEN rep_d(iband,ic,isym) = wfolap_inv( carr1,z%data_r(:lapw%nv(jsp),iband+i-1),cmthlp(:,:,iband),& cpwhlp(:,iband), lapw%nv(jsp),lapw%nv(jsp),olappw%data_r,olapmt,atoms,hybrid) else rep_d(iband,ic,isym) = wfolap_noinv( carr1,z%data_c(:lapw%nv(jsp),iband+i-1),cmthlp(:,:,iband),& cpwhlp(:,iband), lapw%nv(jsp),lapw%nv(jsp),olappw%data_c,olapmt,atoms,hybrid) endif  Daniel Wortmann committed Jun 21, 2017 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336  END DO END IF END DO END DO DEALLOCATE( cmthlp,cpwhlp ) ! calculate trace of irrecudible representation ALLOCATE( trace(sym%nsym,nddb), stat=ok ) IF( ok .ne. 0) STOP 'symm: failure allocation trace' ic = 0 trace = 0  Daniel Wortmann committed Jul 18, 2017 337  DO iband = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358  ndb = degenerat(iband) IF( ndb .ge. 1 ) THEN ic = ic + 1 !calculate trace DO iop = 1,nsymop isym = psym(iop) DO i = 1,ndb trace(isym,ic) = trace(isym,ic) + rep_d(i,ic,iop) END DO END DO END IF END DO ! determine symmetry equivalent bands/irreducible representations by comparing the trace ALLOCATE( symequivalent(nddb,nddb), stat=ok ) IF( ok .ne. 0) STOP 'symm: failure allocation symequivalent' ic1 = 0 symequivalent = .false.  Daniel Wortmann committed Jul 18, 2017 359  DO iband1 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 360 361 362 363  ndb1 = degenerat(iband1) IF( ndb1 .ge. 1 ) THEN ic1 = ic1 + 1 ic2 = 0  Daniel Wortmann committed Jul 18, 2017 364  DO iband2 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386  ndb2 = degenerat(iband2) IF( ndb2 .ge. 1 ) THEN ic2 = ic2 + 1 IF( ndb2 .eq. ndb1 ) THEN ! note that this criterium is only valid for pure spatial rotations ! if one combines spatial rotations with time reversal symmetry there ! is no unique criteria to identify symequivalent state ! however, also in the latter case the trace of the spatial rotations ! for two symmetry equivalent states must be equivalent IF( all(abs(trace(:sym%nop,ic1)-trace(:sym%nop,ic2)) <= 1E-8))& & THEN symequivalent(ic2,ic1) = .true. END IF END IF END IF END DO END IF END DO ELSE ! read in cmt and z at current k-point (nk)  Daniel Wortmann committed Jul 11, 2017 387 388 389  CALL read_cmt(cmt,nk) !CALL intgrf_init(atoms%ntype,atoms%jmtd,atoms%jri,atoms%dx,atoms%rmsh,hybdat%gridf)  Daniel Wortmann committed Jun 21, 2017 390 391 392 393 394 395 396 397 398 399 400 401  IF( allocated(olapmt)) deallocate(olapmt) ALLOCATE( olapmt(hybrid%maxindx,hybrid%maxindx,0:atoms%lmaxd,atoms%ntype),stat=ok) IF( ok .ne. 0) STOP 'symm: failure allocation olapmt' olapmt = 0 DO itype = 1,atoms%ntype DO l = 0,atoms%lmax(itype) nn = hybrid%nindx(l,itype) DO n2 = 1,nn DO n1 = 1,nn olapmt(n1,n2,l,itype) = intgrf ( &  Daniel Wortmann committed Jun 22, 2017 402 403 404  & hybdat%bas1(:,n1,l,itype)*hybdat%bas1(:,n2,l,itype)& & +hybdat%bas2(:,n1,l,itype)*hybdat%bas2(:,n2,l,itype),& & atoms%jri,atoms%jmtd,atoms%rmsh,atoms%dx,atoms%ntype,itype,hybdat%gridf)  Daniel Wortmann committed Jun 21, 2017 405 406 407 408 409  END DO END DO END DO END DO  Daniel Wortmann committed Jul 18, 2017 410  ALLOCATE( wavefolap(hybrid%nbands(nk),hybrid%nbands(nk)),carr(hybrid%maxindx),stat=ok )  Daniel Wortmann committed Jun 21, 2017 411 412 413 414 415 416 417 418 419 420 421  IF( ok .ne. 0) STOP 'symm: failure allocation wfolap/maxindx' wavefolap = 0 iatom = 0 DO itype = 1,atoms%ntype DO ieq = 1,atoms%neq(itype) iatom = iatom + 1 lm = 0 DO l = 0,atoms%lmax(itype) DO M = -l,l nn = hybrid%nindx(l,itype)  Daniel Wortmann committed Jul 18, 2017 422  DO iband1 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 423 424 425 426 427 428 429 430 431 432 433 434 435 436  carr(:nn) = matmul( olapmt(:nn,:nn,l,itype),& & cmt(iband1,lm+1:lm+nn,iatom)) DO iband2 = 1,iband1 wavefolap(iband2,iband1)& & = wavefolap(iband2,iband1)& & + dot_product(cmt(iband2,lm+1:lm+nn,iatom),carr(:nn)) END DO END DO lm = lm + nn END DO END DO END DO END DO  Daniel Wortmann committed Jul 18, 2017 437  DO iband1 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 438 439 440 441 442 443 444 445 446  DO iband2 = 1,iband1 wavefolap(iband1,iband2) = conjg(wavefolap(iband2,iband1)) END DO END DO ALLOCATE( symequivalent(nddb,nddb), stat=ok ) IF( ok .ne. 0) STOP 'symm: failure allocation symequivalent' symequivalent = .false. ic1 = 0  Daniel Wortmann committed Jul 18, 2017 447  DO iband1 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 448 449 450 451  ndb1 = degenerat(iband1) IF( ndb1 .eq. 0 ) CYCLE ic1 = ic1 + 1 ic2 = 0  Daniel Wortmann committed Jul 18, 2017 452  DO iband2 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472  ndb2 = degenerat(iband2) IF( ndb2 .eq. 0 ) CYCLE ic2 = ic2 + 1 IF( any( abs(wavefolap(iband1:iband1+ndb1-1,& & iband2:iband2+ndb2-1)) > 1E-9 ) )THEN ! & .and. ndb1 .eq. ndb2 ) THEN symequivalent(ic2,ic1) = .true. END IF END DO END DO END IF ! ! generate index field which contain the band combinations (n1,n2), ! which are non zero ! ic1 = 0 indx_sest = 0 nsest = 0  Daniel Wortmann committed Jul 18, 2017 473  DO iband1 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 474 475 476 477 478 479 480 481  ndb1 = degenerat(iband1) IF( ndb1 .ge. 1 ) ic1 = ic1 + 1 i = 0 DO WHILE ( degenerat(iband1-i) == 0 ) i = i+1 END DO ndb1 = degenerat(iband1-i) ic2 = 0  Daniel Wortmann committed Jul 18, 2017 482  DO iband2 = 1,hybrid%nbands(nk)  Daniel Wortmann committed Jun 21, 2017 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511  ndb2 = degenerat(iband2) IF( ndb2 .ge. 1 ) ic2 = ic2 + 1 i = 0 DO WHILE ( degenerat(iband2-i) == 0 ) i = i+1 END DO ndb2 = degenerat(iband2-i) ! only upper triangular part IF( symequivalent(ic2,ic1) .and. iband2 .le. iband1 ) THEN ! IF( ndb1 .ne. ndb2 ) STOP 'symm_hf: failure symequivalent' nsest(iband1) = nsest(iband1) + 1 indx_sest(nsest(iband1),iband1) = iband2 END IF END DO END DO ! ! calculate representations for core states ! (note that for a core state, these are proportional to the Wigner D matrices) ! ! Definition of the Wigner rotation matrices ! ! -1 l ! P(R) Y (r) = Y (R r) = sum D (R) Y (r) ! lm lm m' m m' lm' ! pi = pimach()  Daniel Wortmann committed Jun 22, 2017 512 513  IF( hybdat%lmaxcd .gt. atoms%lmaxd ) STOP & & 'symm_hf: The very impropable case that hybdat%lmaxcd > atoms%lmaxd occurs'  Daniel Wortmann committed Jun 21, 2017 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528  iatom = 0 iatom0 = 0 DO itype = 1,atoms%ntype DO ieq = 1,atoms%neq(itype) iatom = iatom + 1 DO iop = 1,nsymop isym = psym(iop) IF( isym .le. sym%nop) THEN iisym = isym ELSE iisym = isym - sym%nop END IF ratom = hybrid%map(iatom,isym)  Daniel Wortmann committed Jul 03, 2017 529 530  rotkpt = matmul( rrot(:,:,isym), kpts%bkf(:,nk) ) g = nint(rotkpt - kpts%bkf(:,nk))  Daniel Wortmann committed Jun 21, 2017 531 532 533 534 535 536 537 538  cdum = exp(-2*pi*img*dot_product(rotkpt,sym%tau(:,iisym)))* & & exp( 2*pi*img*dot_product(g,atoms%taual(:,ratom))) END DO END DO iatom0 = iatom0 + atoms%neq(itype) END DO  Gregor Michalicek committed Dec 09, 2018 539 END SUBROUTINE symm_hf  Daniel Wortmann committed Jun 21, 2017 540   Gregor Michalicek committed Dec 09, 2018 541 INTEGER FUNCTION symm_hf_nkpt_EIBZ(kpts,nk,sym)  Daniel Wortmann committed Jun 21, 2017 542 543  USE m_util, ONLY: modulo1  Daniel Wortmann committed Jul 03, 2017 544  USE m_types  Daniel Wortmann committed Jun 21, 2017 545 546 547 548 549 550 551 552 553 554 555 556 557  IMPLICIT NONE TYPE(t_sym),INTENT(IN) :: sym TYPE(t_kpts),INTENT(IN) :: kpts ! - scalar input - INTEGER, INTENT(IN) :: nk ! - array input - ! - local scalars - INTEGER :: isym,ic,iop,ikpt,ikpt1 INTEGER :: nsymop,nrkpt ! - local arrays - INTEGER :: rrot(3,3,sym%nsym)  Daniel Wortmann committed Jul 03, 2017 558 559  INTEGER :: neqvkpt(kpts%nkptf),list(kpts%nkptf),parent(kpts%nkptf),& & symop(kpts%nkptf)  Daniel Wortmann committed Jun 21, 2017 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580  INTEGER, ALLOCATABLE :: psym(:)!,help(:) REAL :: rotkpt(3) ! calculate rotations in reciprocal space DO isym = 1,sym%nsym IF( isym .le. sym%nop ) THEN rrot(:,:,isym) = transpose(sym%mrot(:,:,sym%invtab(isym))) ELSE rrot(:,:,isym) = -rrot(:,:,isym-sym%nop) END IF END DO ! determine little group of k., i.e. those symmetry operations ! which keep bk(:,nk,nw) invariant ! nsymop :: number of such symmetry-operations ! psym :: points to the symmetry-operation ic = 0 ALLOCATE(psym(sym%nsym)) DO iop=1,sym%nsym  Daniel Wortmann committed Jul 03, 2017 581  rotkpt = matmul( rrot(:,:,iop), kpts%bkf(:,nk) )  Daniel Wortmann committed Jun 21, 2017 582 583 584 585 586  !transfer rotkpt into BZ rotkpt = modulo1(rotkpt,kpts%nkpt3) !check if rotkpt is identical to bk(:,nk)  Daniel Wortmann committed Jul 03, 2017 587  IF( maxval( abs( rotkpt - kpts%bkf(:,nk) ) ) .le. 1E-07) THEN  Daniel Wortmann committed Jun 21, 2017 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608  ic = ic + 1 psym(ic) = iop END IF END DO nsymop = ic ! reallocate psym ! ALLOCATE(help(ic)) ! help = psym(1:ic) ! DEALLOCATE(psym) ! ALLOCATE(psym(ic)) ! psym = help ! DEALLOCATE(help) ! determine extented irreducible BZ of k ( EIBZ(k) ), i.e. ! those k-points, which can generate the whole BZ by ! applying the symmetry operations of the little group of k neqvkpt = 0 ! list = (/ (ikpt-1, ikpt=1,nkpt) /)  Daniel Wortmann committed Jul 03, 2017 609  DO ikpt=1,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 610 611 612  list(ikpt) = ikpt-1 END DO  Daniel Wortmann committed Jul 03, 2017 613  DO ikpt=2,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 614 615  DO iop=1,nsymop  Daniel Wortmann committed Jul 03, 2017 616  rotkpt = matmul( rrot(:,:,psym(iop)), kpts%bkf(:,ikpt) )  Daniel Wortmann committed Jun 21, 2017 617 618 619 620 621 622  !transfer rotkpt into BZ rotkpt = modulo1(rotkpt,kpts%nkpt3) !determine number of rotkpt nrkpt = 0  Daniel Wortmann committed Jul 03, 2017 623 624  DO ikpt1=1,kpts%nkptf IF ( maxval( abs( rotkpt - kpts%bkf(:,ikpt1) ) ) .le. 1E-06 ) THEN  Daniel Wortmann committed Jun 21, 2017 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647  nrkpt = ikpt1 EXIT END IF END DO IF( nrkpt .eq.0 ) STOP 'symm: Difference vector not found !' IF( list(nrkpt) .ne. 0) THEN list(nrkpt) = 0 neqvkpt(ikpt) = neqvkpt(ikpt) + 1 parent(nrkpt) = ikpt symop(nrkpt) = psym(iop) END IF IF ( all(list .eq. 0) ) EXIT END DO END DO ! for the Gamma-point holds: parent(1) = 1 neqvkpt(1) = 1 ! determine number of members in the EIBZ(k) ic = 0  Daniel Wortmann committed Jul 03, 2017 648  DO ikpt=1,kpts%nkptf  Daniel Wortmann committed Jun 21, 2017 649 650 651 652  IF(parent(ikpt) .eq. ikpt) ic = ic + 1 END DO symm_hf_nkpt_EIBZ = ic  Gregor Michalicek committed Dec 09, 2018 653 END FUNCTION symm_hf_nkpt_EIBZ  Daniel Wortmann committed Jun 21, 2017 654   Gregor Michalicek committed Dec 09, 2018 655 END MODULE m_symm_hf