eig66_mem.F90 12.2 KB
Newer Older
1
MODULE m_eig66_mem
2
#include "juDFT_env.h"
3 4
  ! Do the IO of the eig-file into memory
  ! The eig-file is split into four arrays:
Daniel Wortmann's avatar
Daniel Wortmann committed
5
  ! eig_int contains the basis-set information/integers (nv,nmat,ne)
6 7 8 9 10
  ! eig_real contains the basis-set information/real (el,evac,ello,bkpt,wtkpt)
  ! eig_eig contains the eigenvalues
  ! eig_vec contains the eigenvectors
  ! The record number is given by nrec=nk+(jspin-1)*nkpts
  USE m_eig66_data
11
  USE m_types
12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
  IMPLICIT NONE
CONTAINS

  SUBROUTINE priv_find_data(id,d)
    INTEGER,INTENT(IN)::id
    TYPE(t_data_mem),POINTER,INTENT(out):: d

    CLASS(t_data),POINTER   ::dp
    CALL eig66_find_data(dp,id)
    SELECT TYPE(dp)
    TYPE is (t_data_mem)
       d=>dp
       CLASS default
       CALL judft_error("BUG: wrong datatype in eig66_mem")
    END SELECT
  END SUBROUTINE priv_find_data

29
  SUBROUTINE open_eig(id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
30
    INTEGER, INTENT(IN) :: id,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
31
    LOGICAL, INTENT(IN) :: l_noco,l_create,l_real,l_soc
32
    LOGICAL,INTENT(IN),OPTIONAL::l_dos,l_mcd,l_orb
33
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
34 35 36 37 38
    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
    !locals
    INTEGER:: length
    TYPE(t_data_mem),POINTER:: d
    CALL priv_find_data(id,d)
39

40 41 42 43 44 45
    IF (ALLOCATED(d%eig_int)) THEN
       IF (.NOT.l_create) THEN
          IF (PRESENT(filename)) CALL priv_readfromfile()
          RETURN
       ENDIF
       CALL close_eig(id,.TRUE.)
46

47
    ENDIF
48

49
    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real,l_soc,l_dos,l_mcd,l_orb)
50 51 52 53

    !d%eig_int
    length=3 !nv+nmat+ne

54
    ALLOCATE(d%eig_int(length,jspins*nkpts))
55 56 57

    !d%eig_real
    length=3+1+2 !bk,wk,evac
58
    length=length+(lmax+1)*ntype !el
59 60 61 62
    length=length+nlo*ntype  !ello
    ALLOCATE(d%eig_real(length,jspins*nkpts))
    !d%eig_eig
    length=jspins
63
    IF (l_noco) length=1
Daniel Wortmann's avatar
Daniel Wortmann committed
64
    ALLOCATE(d%eig_eig(neig,2,jspins*nkpts)) !additional dimension for w_iks
65
    !d%eig_vec
66
    if (l_real.and..not.l_soc) THEN
67 68 69 70
       ALLOCATE(d%eig_vecr(nmat*neig,length*nkpts))
    else
       ALLOCATE(d%eig_vecc(nmat*neig,length*nkpts))
    endif
71
    length=length*nkpts
72
    IF (d%l_dos) THEN
73 74 75
       ALLOCATE(d%qal(0:3,ntype,neig,length))
       ALLOCATE(d%qvac(neig,2,length))
       ALLOCATE(d%qis(neig,length))
76 77
       ALLOCATE(d%qvlay(neig,max(layers,1),2,length))
       ALLOCATE(d%qstars(nstars,neig,max(layers,1),2,length))
78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93
       ALLOCATE(d%ksym(neig,length))
       ALLOCATE(d%jsym(neig,length))
       IF (l_mcd) ALLOCATE(d%mcd(3*ntype,ncored,neig,length))
       IF (l_orb) THEN
          ALLOCATE(d%qintsl(nsld,neig,length))
          ALLOCATE(d%qmtsl(nsld,neig,length))
          ALLOCATE(d%qmtp(neig,nat,length))
          ALLOCATE(d%orbcomp(neig,23,nat,length))
       ENDIF
    ENDIF
    IF (PRESENT(filename)) CALL priv_readfromfile()
  CONTAINS
    SUBROUTINE priv_readfromfile()
      USE m_eig66_da,ONLY:open_eig_IO=>open_eig,read_eig_IO=>read_eig,close_eig_IO=>close_eig
      INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
      REAL   :: wk,bk3(3),evac(2)
Daniel Wortmann's avatar
Daniel Wortmann committed
94
      REAL    :: eig(neig),w_iks(neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
95 96 97 98 99 100 101
      TYPE(t_zmat):: zmat

      zmat%l_real=l_real
      zmat%nbasfcn=nmat
      zmat%nbands=neig
      ALLOCATE(zmat%z_r(nmat,neig),zmat%z_c(nmat,neig))
    
102
      tmp_id=eig66_data_newid(DA_mode)
103
      IF (d%l_dos) CPP_error("Can not read DOS-data")
104
      CALL open_eig_IO(tmp_id,nmat,neig,nkpts,jspins,d%lmax,d%nlo,d%ntype,nlotot,.FALSE.,.FALSE.,l_real,l_soc,.FALSE.,.FALSE.,filename)
105 106
      DO jspin=1,jspins
         DO nk=1,nkpts
Daniel Wortmann's avatar
Daniel Wortmann committed
107 108 109
            CALL read_eig_IO(tmp_id,nk,jspin,nv,i,bk3,wk,ii,eig,w_iks,el,ello,evac,zmat=zmat)
            STOP "CODE NO LONGER WORKING"
            !CALL write_eig(id,nk,jspin,ii,ii,nv,i,bk3,wk,eig,w_iks,el,ello,evac,nlotot,zmat=zmat)
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
         ENDDO
      ENDDO
      CALL close_eig_IO(tmp_id)
    END SUBROUTINE priv_readfromfile

  END SUBROUTINE open_eig

  SUBROUTINE close_eig(id,delete,filename)
    INTEGER,INTENT(in)         :: id
    LOGICAL,INTENT(in),OPTIONAL::delete
    CHARACTER(len=*),OPTIONAL,INTENT(in)::filename
    TYPE(t_data_mem),POINTER:: d
    CALL priv_find_data(id,d)

    IF (PRESENT(filename)) CALL priv_writetofile()

    IF (PRESENT(delete)) THEN
       IF (delete) THEN
          IF (ALLOCATED(d%eig_int)) DEALLOCATE(d%eig_int)
          IF (ALLOCATED(d%eig_real)) DEALLOCATE(d%eig_real)
          IF (ALLOCATED(d%eig_eig)) DEALLOCATE(d%eig_eig)
          IF (ALLOCATED(d%eig_vecr)) DEALLOCATE(d%eig_vecr)
          IF (ALLOCATED(d%eig_vecc)) DEALLOCATE(d%eig_vecc)
       ENDIF
    ENDIF
  CONTAINS
    SUBROUTINE priv_writetofile()
      USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,write_eig_DA=>write_eig,close_eig_DA=>close_eig
      IMPLICIT NONE

      INTEGER:: nlotot,nk,jspin,nv,i,ii,tmp_id
      REAL   :: wk,bk3(3),evac(2)
Daniel Wortmann's avatar
Daniel Wortmann committed
142
      REAL    :: eig(SIZE(d%eig_eig,1)),w_iks(SIZE(d%eig_eig,1)),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
Daniel Wortmann's avatar
Daniel Wortmann committed
143
      TYPE(t_mat)::zmat
144
      zmat%l_real=d%l_real
Daniel Wortmann's avatar
Daniel Wortmann committed
145 146 147
      zmat%matsize1=d%nmat
      zmat%matsize2=SIZE(d%eig_eig,1)
      ALLOCATE(zmat%data_r(d%nmat,SIZE(d%eig_eig,1)),zmat%data_c(d%nmat,SIZE(d%eig_eig,1)))
148 149
      tmp_id=eig66_data_newid(DA_mode)
      IF (d%l_dos) CPP_error("Could not write DOS data")
150
      CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,d%lmax,d%nlo,d%ntype,d%nlotot,.FALSE.,.FALSE.,d%l_real,d%l_soc,.FALSE.,.FALSE.,filename)
151 152
      DO jspin=1,d%jspins
         DO nk=1,d%nkpts
Daniel Wortmann's avatar
Daniel Wortmann committed
153 154 155 156
            !TODO this code is no longer working
            STOP "BUG"
               !CALL read_eig(id,nk,jspin,nv,i,bk3,wk,ii,eig,w_iks,el,ello,evac,zmat=zmat)
               CALL write_eig_DA(tmp_id,nk,jspin,ii,ii,nv,i,bk3,wk,eig,w_iks,el,ello,evac,nlotot,zmat=zmat)
157
           ENDDO
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
      ENDDO
      CALL close_eig_DA(tmp_id)
      CALL eig66_remove_data(id)
    END SUBROUTINE priv_writetofile
  END SUBROUTINE close_eig

  SUBROUTINE write_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    IMPLICIT NONE
    INTEGER, INTENT(IN)          :: id,nk,jspin
    REAL,INTENT(IN)              :: qal(:,:,:),qvac(:,:),qis(:),qvlay(:,:,:)
    COMPLEX,INTENT(IN)           :: qstars(:,:,:,:)
    INTEGER,INTENT(IN)           :: ksym(:),jsym(:)
    REAL,INTENT(IN),OPTIONAL     :: mcd(:,:,:)
    REAL,INTENT(IN),OPTIONAL     :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)

    INTEGER::nrec
    TYPE(t_data_mem),POINTER:: d
    CALL priv_find_data(id,d)

    nrec=nk+(jspin-1)*d%nkpts

    d%qal(:,:,:,nrec)=qal
    d%qvac(:,:,nrec)=qvac
    d%qis(:,nrec)=qis
    d%qvlay(:,:,:,nrec)=qvlay
    d%qstars(:,:,:,:,nrec)=qstars
    d%ksym(:,nrec)=ksym
    d%jsym(:,nrec)=jsym
    IF (d%l_mcd.AND.PRESENT(mcd)) d%mcd(:,:,:,nrec)=mcd
    IF (d%l_orb.AND.PRESENT(qintsl)) THEN
       d%qintsl(:,:,nrec)=qintsl
       d%qmtsl(:,:,nrec)=qmtsl
       d%qmtp(:,:,nrec)=qmtp
       d%orbcomp(:,:,:,nrec)=orbcomp
    ENDIF
  END SUBROUTINE write_dos

  SUBROUTINE read_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    IMPLICIT NONE
    INTEGER, INTENT(IN)          :: id,nk,jspin
    REAL,INTENT(OUT)              :: qal(:,:,:),qvac(:,:),qis(:),qvlay(:,:,:)
    COMPLEX,INTENT(OUT)           :: qstars(:,:,:,:)
    INTEGER,INTENT(OUT)           :: ksym(:),jsym(:)
    REAL,INTENT(OUT),OPTIONAL     :: mcd(:,:,:)
    REAL,INTENT(OUT),OPTIONAL     :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)

    INTEGER::nrec
    TYPE(t_data_mem),POINTER:: d
    CALL priv_find_data(id,d)

    nrec=nk+(jspin-1)*d%nkpts

    qal=d%qal(:,:,:,nrec)
    qvac=d%qvac(:,:,nrec)
    qis=d%qis(:,nrec)
    qvlay=d%qvlay(:,:,:,nrec)
    qstars=d%qstars(:,:,:,:,nrec)
    ksym=d%ksym(:,nrec)
    jsym=d%jsym(:,nrec)
    IF (d%l_mcd.AND.PRESENT(mcd)) mcd=d%mcd(:,:,:,nrec)
    IF (d%l_orb.AND.PRESENT(qintsl)) THEN
       qintsl=d%qintsl(:,:,nrec)
       qmtsl=d%qmtsl(:,:,nrec)
       qmtp=d%qmtp(:,:,nrec)
       orbcomp=d%orbcomp(:,:,:,nrec)
    ENDIF
  END SUBROUTINE read_dos


Daniel Wortmann's avatar
Daniel Wortmann committed
227 228
  SUBROUTINE read_eig(id,nk,jspin,nv,nmat,bk,wk,neig,eig,w_iks,el,&
       ello,evac,n_start,n_end,zmat)
229 230 231 232
    IMPLICIT NONE
    INTEGER, INTENT(IN)            :: id,nk,jspin
    INTEGER, INTENT(OUT),OPTIONAL  :: nv,nmat
    INTEGER, INTENT(OUT),OPTIONAL  :: neig
Daniel Wortmann's avatar
Daniel Wortmann committed
233
    REAL,    INTENT(OUT),OPTIONAL  :: eig(:),w_iks(:)
234 235 236
    REAL,    INTENT(OUT),OPTIONAL  :: evac(:),ello(:,:),el(:,:)
    REAL,    INTENT(OUT),OPTIONAL  :: bk(:),wk
    INTEGER, INTENT(IN),OPTIONAL   :: n_start,n_end
237
    TYPE(t_zMAT),OPTIONAL  :: zmat
238 239 240 241 242 243 244 245 246 247 248 249

    INTEGER::nrec
    TYPE(t_data_mem),POINTER:: d
    CALL priv_find_data(id,d)

    nrec=nk+(jspin-1)*d%nkpts
    ! data from d%eig_int
    IF (PRESENT(nv)) nv=d%eig_int(1,nrec)
    IF (PRESENT(nmat)) nmat=d%eig_int(2,nrec)
    IF (PRESENT(neig)) THEN
       neig=d%eig_int(3,nrec)
    ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
250
  
251 252 253 254 255 256 257 258 259 260
    !data from d%eig_real
    IF (PRESENT(bk)) bk=d%eig_real(1:3,nrec)
    IF (PRESENT(wk)) wk=d%eig_real(4,nrec)
    IF (PRESENT(evac)) evac=d%eig_real(5:6,nrec)
    IF (PRESENT(el)) el=RESHAPE(d%eig_real(7:7+SIZE(el)-1,nrec),SHAPE(el))
    IF (PRESENT(ello)) ello=RESHAPE(d%eig_real(SIZE(d%eig_real,1)-SIZE(ello)+1:,nrec),SHAPE(ello))

    !data from d%eig_eig
    IF (PRESENT(eig)) THEN
       eig=0.0
Daniel Wortmann's avatar
Daniel Wortmann committed
261
       eig=d%eig_eig(:SIZE(eig),1,nrec)
262
    ENDIF
Daniel Wortmann's avatar
Daniel Wortmann committed
263 264 265 266 267
    IF (PRESENT(w_iks)) THEN
       w_iks=0.0
       w_iks=d%eig_eig(:SIZE(w_iks),2,nrec)
    ENDIF
    
268 269
    !data from d%eig_vec

270 271 272
    IF (PRESENT(zmat)) THEN
      
       IF (zmat%l_real) THEN
273
          IF (.NOT.ALLOCATED(d%eig_vecr)) THEN
274 275
             IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not read real/complex vectors from memory")
             zmat%z_r=REAL(RESHAPE(d%eig_vecc(:SIZE(zmat%z_r),nrec),SHAPE(zmat%z_r)))
276
          ELSE
277
             zmat%z_r=RESHAPE(d%eig_vecr(:SIZE(zmat%z_r),nrec),SHAPE(zmat%z_r))
278
          ENDIF
279
       ELSE !TYPE is (COMPLEX)
280
          IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not read complex vectors from memory", calledby = "eig66_mem")
281 282
          zmat%z_c=RESHAPE(d%eig_vecc(:SIZE(zmat%z_c),nrec),SHAPE(zmat%z_c))
       END IF
283 284 285 286
    ENDIF
  END SUBROUTINE read_eig


Daniel Wortmann's avatar
Daniel Wortmann committed
287
  SUBROUTINE write_eig(id,nk,jspin,neig,neig_total,nv,nmat,bk,wk, &
Daniel Wortmann's avatar
Daniel Wortmann committed
288
       eig,w_iks,el,ello,evac,                     &
Daniel Wortmann's avatar
Daniel Wortmann committed
289
       nlotot,n_size,n_rank,zmat)
290 291 292 293
    INTEGER, INTENT(IN)          :: id,nk,jspin
    INTEGER, INTENT(IN),OPTIONAL :: n_size,n_rank
    REAL,    INTENT(IN),OPTIONAL :: wk
    INTEGER, INTENT(IN),OPTIONAL :: neig,neig_total,nv,nmat,nlotot
Daniel Wortmann's avatar
Daniel Wortmann committed
294
    REAL,    INTENT(IN),OPTIONAL :: bk(3),eig(:),el(:,:),w_iks(:)
295
    REAL,    INTENT(IN),OPTIONAL :: evac(:),ello(:,:)
Daniel Wortmann's avatar
Daniel Wortmann committed
296
    TYPE(t_mat),INTENT(IN),OPTIONAL :: zmat
297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313
    INTEGER::nrec
    TYPE(t_data_mem),POINTER:: d
    CALL priv_find_data(id,d)

    nrec=nk+(jspin-1)*d%nkpts
    ! data from d%eig_int
    IF (PRESENT(nv)) d%eig_int(1,nrec)=nv
    IF (PRESENT(nmat)) d%eig_int(2,nrec)=nmat
    IF (PRESENT(neig)) THEN
       IF (PRESENT(neig_total)) THEN
          IF (neig.NE.neig_total) STOP "BUG in eig_mem"
          d%eig_int(3,nrec)=neig_total
       ELSE
          STOP "BUG2 in eig_mem"
       ENDIF
    ENDIF

Daniel Wortmann's avatar
Daniel Wortmann committed
314
  
315 316 317 318 319 320 321 322
    !data from d%eig_real
    IF (PRESENT(bk)) d%eig_real(1:3,nrec)=bk
    IF (PRESENT(wk)) d%eig_real(4,nrec)=wk
    IF (PRESENT(evac)) d%eig_real(5:6,nrec)=evac
    IF (PRESENT(el)) d%eig_real(7:7+SIZE(el)-1,nrec)=RESHAPE(el,(/SIZE(el)/))
    IF (PRESENT(ello)) d%eig_real(SIZE(d%eig_real,1)-SIZE(ello)+1:,nrec)=RESHAPE(ello,(/SIZE(ello)/))
    !data from d%eig_eig
    IF (PRESENT(eig)) THEN
Daniel Wortmann's avatar
Daniel Wortmann committed
323 324 325 326
       d%eig_eig(:SIZE(eig),1,nrec)=eig
    ENDIF
    IF (PRESENT(w_iks)) THEN
       d%eig_eig(:SIZE(w_iks),2,nrec)=w_iks
327 328
    ENDIF
    !data from d%eig_vec
329 330
    IF (PRESENT(zmat)) THEN
       IF (zmat%l_real) THEN
331 332
          IF (.NOT.ALLOCATED(d%eig_vecr)) THEN
             IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not write complex vectors to memory")
Daniel Wortmann's avatar
Daniel Wortmann committed
333
             d%eig_vecc(:SIZE(zmat%data_r),nrec)=RESHAPE(CMPLX(zmat%data_r),(/SIZE(zmat%data_r)/)) !Type cast here
334
          ELSE
Daniel Wortmann's avatar
Daniel Wortmann committed
335
             d%eig_vecr(:SIZE(zmat%data_r),nrec)=RESHAPE(REAL(zmat%data_r),(/SIZE(zmat%data_r)/))
336
          ENDIF
337
       ELSE
338
          IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not write complex vectors to memory")
Daniel Wortmann's avatar
Daniel Wortmann committed
339
          d%eig_vecc(:SIZE(zmat%data_c),nrec)=RESHAPE(zmat%data_c,(/SIZE(zmat%data_c)/))
340
       END IF
341 342 343 344 345 346 347
    ENDIF


  END SUBROUTINE write_eig


END MODULE m_eig66_mem