eig66_mpi.F90 27.4 KB
Newer Older
1 2
MODULE m_eig66_mpi
#include "juDFT_env.h"
3
  USE m_eig66_data
4
  USE m_types
5
#ifdef CPP_MPI
6
  use mpi
7
#endif
8 9
  IMPLICIT NONE
  PRIVATE
10
  PUBLIC open_eig,read_eig,write_eig,close_eig,write_dos,read_dos
11 12
CONTAINS

13 14 15
  SUBROUTINE priv_find_data(id,d)
    INTEGER,INTENT(IN)::id
    TYPE(t_data_mpi),POINTER:: d
16

17 18 19 20 21 22 23 24 25
    CLASS(t_data),POINTER   ::dp
    CALL eig66_find_data(dp,id)
    SELECT TYPE(dp)
    TYPE is (t_data_mpi)
       d=>dp
       CLASS default
       CALL judft_error("BUG: wrong datatype in eig66_mpi")
    END SELECT
  END SUBROUTINE priv_find_data
26 27


28
  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,l_noco,n_size_opt,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
29 30 31
    USE,INTRINSIC::iso_c_binding
    IMPLICIT NONE
    INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
32
    LOGICAL, INTENT(IN) :: l_noco,create,l_real,l_soc
33
    INTEGER,INTENT(IN),OPTIONAL:: n_size_opt
34
    LOGICAL,INTENT(IN),OPTIONAL ::l_dos,l_mcd,l_orb
35 36 37 38
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
#ifdef CPP_MPI
    INTEGER:: isize,e,slot_size,local_slots
39
    INTEGER,PARAMETER::mcored=27 !there should not be more that 27 core states
40 41 42
    TYPE(t_data_MPI),POINTER :: d

    CALL priv_find_data(id,d)
43
    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real.and..not.l_soc,l_soc,l_dos,l_mcd,l_orb)
44 45 46 47 48 49 50 51

    IF (PRESENT(n_size_opt)) d%n_size=n_size_opt
    IF (ALLOCATED(d%pe_ev)) THEN
       IF (create) THEN
          d%neig_data=0
          d%eig_data=1E99
          d%int_data=9999999
          d%real_data=1E99
52
          if (d%l_real.and..not.l_soc) THEN
53 54 55 56
             d%zr_data=0.0
          else
             d%zc_data=0.0
          endif
57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
          d%qal_data=0.0
          d%qvac_data=0.0
          d%qvlay_data=0.0
          d%qstars_data=0.0
          d%ksym_data=0.0
          d%jsym_data=0.0
          d%mcd_data=0.0
          d%qintsl_data=0.0
          d%qmtsl_data=0.0
          d%qmtp_data=0.0
          d%orbcomp_data=0.0
       ENDIF
       IF (PRESENT(filename)) CALL priv_readfromfile()
       RETURN !everything already done!
    ENDIF
72

73 74 75 76 77 78 79 80 81 82
    CALL timestart("create data spaces in ei66_mpi")
    CALL MPI_COMM_RANK(MPI_COMM,d%irank,e)
    CALL MPI_COMM_SIZE(MPI_COMM,isize,e)

    CALL create_maps(d,isize,nkpts,jspins,neig,d%n_size)
    local_slots=COUNT(d%pe_basis==d%irank)
    !Now create the windows

    !Window for neig
    slot_size=1
83
    CALL priv_create_memory(1,local_slots,d%neig_handle,d%neig_data)
84 85 86 87 88
    d%neig_data=0

    !The integer values
    d%size_k=nmat
    slot_size=(5+3*d%size_k+1+nlotot)
89
    CALL priv_create_memory(slot_size,local_slots,d%int_handle,d%int_data)
90 91 92 93 94 95
    d%int_data=9999999

    !The real values
    d%size_el=(1+lmax)*ntype
    d%size_ello=nlo*ntype
    slot_size=(6+d%size_el+d%size_ello)
96
    CALL priv_create_memory(slot_size,local_slots,d%real_handle,real_data_ptr=d%real_data)
97 98 99 100
    d%real_data=1E99

    !The eigenvalues
    d%size_eig=neig
101
    CALL priv_create_memory(d%size_eig,local_slots,d%eig_handle,real_data_ptr=d%eig_data)
102 103 104 105 106
    d%eig_data=1E99
    !The eigenvectors
    local_slots=COUNT(d%pe_ev==d%irank)
    slot_size=nmat

107 108 109 110 111
    if (l_real.and..not.l_soc) THEN
       CALL priv_create_memory(slot_size,local_slots,d%zr_handle,real_data_ptr=d%zr_data)
    else
       CALL priv_create_memory(slot_size,local_slots,d%zc_handle,cmplx_data_ptr=d%zc_data)
    endif
112
    !Data for DOS etc
113
    IF (d%l_dos) THEN
114
       local_slots=COUNT(d%pe_basis==d%irank)
115 116 117
       CALL priv_create_memory(4*ntype*neig,local_slots,d%qal_handle,real_data_ptr=d%qal_data)
       CALL priv_create_memory(neig*2,local_slots,d%qvac_handle,real_data_ptr=d%qvac_data)
       CALL priv_create_memory(neig,local_slots,d%qis_handle,real_data_ptr=d%qis_data)
118 119
       CALL priv_create_memory(neig*max(1,layers)*2,local_slots,d%qvlay_handle,real_data_ptr=d%qvlay_data)
       CALL priv_create_memory(max(1,nstars)*neig*max(1,layers)*2,local_slots,d%qstars_handle,cmplx_data_ptr=d%qstars_data)
120 121 122
       CALL priv_create_memory(neig,local_slots,d%jsym_handle,d%jsym_data)
       CALL priv_create_memory(neig,local_slots,d%ksym_handle,d%ksym_data)
       IF (l_mcd) CALL priv_create_memory(3*ntype*mcored*neig,local_slots,d%mcd_handle,real_data_ptr=d%mcd_data)
123
       IF (l_orb) THEN
124 125 126 127
          CALL priv_create_memory(nsld*neig,local_slots,d%qintsl_handle,real_data_ptr=d%qintsl_data)
          CALL priv_create_memory(nsld*neig,local_slots,d%qmtsl_handle,real_data_ptr=d%qmtsl_data)
          CALL priv_create_memory(nat*neig,local_slots,d%qmtp_handle,real_data_ptr=d%qmtp_data)
          CALL priv_create_memory(23*nat*neig,local_slots,d%orbcomp_handle,real_data_ptr=d%orbcomp_data)
128 129 130 131 132 133 134
       ENDIF
    ELSE
       ALLOCATE(d%qal_data(1),d%qvac_data(1),d%qis_data(1),d%qvlay_data(1),d%qstars_data(1),&
            d%jsym_data(1),d%ksym_data(1),d%mcd_data(1),d%qintsl_data(1),d%qmtsl_data(1),&
            d%qmtp_data(1),d%orbcomp_data(1))
    ENDIF
    IF (PRESENT(filename).AND..NOT.create) CALL priv_readfromfile()
135
    CALL MPI_BARRIER(MPI_COMM,e)
136 137
    CALL timestop("create data spaces in ei66_mpi")
  CONTAINS
138
    SUBROUTINE priv_create_memory(slot_size,local_slots,handle,int_data_ptr,real_data_ptr,cmplx_data_ptr)
139 140
      IMPLICIT NONE
      INTEGER,INTENT(IN)           :: slot_size,local_slots
141 142 143
      INTEGER,POINTER,INTENT(OUT),OPTIONAL  :: int_data_ptr(:)
      REAL   ,POINTER,INTENT(OUT),OPTIONAL  :: real_data_ptr(:)
      COMPLEX,POINTER,INTENT(OUT),OPTIONAL  :: cmplx_data_ptr(:)
144
      INTEGER,INTENT(OUT)          :: handle
145
#ifdef CPP_MPI
146 147 148
      TYPE(c_ptr)::ptr
      INTEGER:: e
      INTEGER(MPI_ADDRESS_KIND) :: length
149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164
      INTEGER                   :: type_size

      length=0   
      IF (present(real_data_ptr)) THEN
          length=length+1
          CALL MPI_TYPE_SIZE(MPI_DOUBLE_PRECISION,type_size,e)
      ENDIF
      IF (present(cmplx_data_ptr)) THEN
          length=length+1
          CALL MPI_TYPE_SIZE(MPI_DOUBLE_COMPLEX,type_size,e)
      ENDIF
      IF (present(int_data_ptr)) THEN 
          length=length+1
          CALL MPI_TYPE_SIZE(MPI_INTEGER,type_size,e)
      ENDIF
      if (length.ne.1) call judft_error("Bug in eig66_mpi:create_memory") 
165
      length=slot_size*local_slots
166
 
167 168 169 170
      length=length*type_size

      CALL MPI_ALLOC_MEM(length,MPI_INFO_NULL,ptr,e)
      IF (e.NE.0) CPP_error("Could not allocated MPI-Data in eig66_mpi")
171 172 173
	
      IF (present(real_data_ptr)) THEN	
      	CALL C_F_POINTER(ptr,real_data_ptr,(/length/type_size/))
174
      	CALL MPI_WIN_CREATE(real_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
175 176
      ELSEIF(present(int_data_ptr)) THEN
      	CALL C_F_POINTER(ptr,int_data_ptr,(/length/type_size/))
177
      	CALL MPI_WIN_CREATE(int_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
178 179
      ELSE
      	CALL C_F_POINTER(ptr,cmplx_data_ptr,(/length/type_size/))
180
      	CALL MPI_WIN_CREATE(cmplx_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
181
      ENDIF
182
#endif
183
    END SUBROUTINE priv_create_memory
184 185


186 187 188 189 190 191
    SUBROUTINE priv_readfromfile()
      USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,read_eig_DA=>read_eig,close_eig_da=>close_eig
      INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
      REAL   :: wk,bk3(3),evac(2)
      INTEGER :: k1(nmat),k2(nmat),k3(nmat),kveclo(nlotot)
      REAL    :: eig(neig),ello(nlo,ntype),el(lmax,ntype)
192 193 194 195 196
      TYPE(t_zmat)::zmat
      zmat%l_real=d%l_real
      zmat%nbasfcn=nmat
      zmat%nbands=neig
      allocate(zmat%z_r(nmat,neig),zmat%z_c(nmat,neig))
197 198 199
      !only do this with PE=0
      IF (d%irank==0) THEN
         tmp_id=eig66_data_newid(DA_mode)
200
         IF (d%l_dos) CPP_error("Could not read DOS data")
201
         CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,.FALSE.,.FALSE.,d%l_real,l_soc,.FALSE.,.FALSE.,filename)
202 203
         DO jspin=1,jspins
            DO nk=1,nkpts
204 205 206
                  CALL read_eig_DA(tmp_id,nk,jspin,nv,i,k1,k2,k3,bk3,wk,ii,eig,el,ello,evac,kveclo,zmat=zmat)
                  CALL write_eig(id,nk,jspin,ii,ii,nv,nmat,k1,k2,k3,bk3,wk,eig,el,ello,evac,nlotot,kveclo,zmat=zmat)
              ENDDO
207 208 209 210
         ENDDO
         CALL close_eig_DA(tmp_id)
      ENDIF
    END SUBROUTINE priv_readfromfile
211
#endif
212 213
  END SUBROUTINE open_eig
  SUBROUTINE close_eig(id,delete,filename)
214 215 216
    INTEGER,INTENT(IN)         :: id
    LOGICAL,INTENT(IN),OPTIONAL:: delete
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL::filename
217 218
    TYPE(t_data_MPI),POINTER :: d
    CALL priv_find_data(id,d)
219

220 221
    IF (PRESENT(delete)) THEN
       IF (delete) WRITE(*,*) "No deallocation of memory implemented in eig66_mpi"
222
    ENDIF
223 224 225 226 227 228 229 230 231 232
    IF (PRESENT(filename)) CALL priv_writetofile()
  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)
      INTEGER :: k1(d%nmat),k2(d%nmat),k3(d%nmat),kveclo(d%nlotot)
      REAL    :: eig(d%neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
233 234 235 236 237
      TYPE(t_zmat)::zmat
      zmat%l_real=d%l_real
      zmat%nbasfcn=d%nmat
      zmat%nbands=d%neig
      allocate(zmat%z_r(d%nmat,d%neig),zmat%z_c(d%nmat,d%neig))
238
      nlotot=d%nlotot
239

240 241 242
      IF (d%irank==0) THEN
         tmp_id=eig66_data_newid(DA_mode)
         IF (d%l_dos) CPP_error("Could not write DOS data")
243
         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)
244 245
         DO jspin=1,d%jspins
            DO nk=1,d%nkpts
246 247
               CALL read_eig(id,nk,jspin,nv,i,k1,k2,k3,bk3,wk,ii,eig,el,ello,evac,kveclo,zmat=zmat)
               CALL write_eig_DA(tmp_id,nk,jspin,ii,ii,nv,i,k1,k2,k3,bk3,wk,eig,el,ello,evac,nlotot,kveclo,zmat=zmat)
248
            ENDDO
249
         ENDDO
250 251 252 253 254 255 256 257
         CALL close_eig_DA(tmp_id)
      ENDIF
      CALL eig66_remove_data(id)
    END SUBROUTINE priv_writetofile

  END SUBROUTINE close_eig

  SUBROUTINE read_eig(id,nk,jspin,nv,nmat,k1,k2,k3,bk3,wk,neig,eig,el,&
258
       ello,evac,kveclo,n_start,n_end,zmat)
259 260 261 262 263 264 265 266 267
    IMPLICIT NONE
    INTEGER, INTENT(IN)            :: id,nk,jspin
    INTEGER, INTENT(OUT),OPTIONAL  :: nv,nmat
    INTEGER, INTENT(OUT),OPTIONAL  :: neig
    REAL,    INTENT(OUT),OPTIONAL  :: eig(:)
    INTEGER, INTENT(OUT),OPTIONAL  :: k1(:),k2(:),k3(:),kveclo(:)
    REAL,    INTENT(OUT),OPTIONAL  :: evac(:),ello(:,:),el(:,:)
    REAL,    INTENT(OUT),OPTIONAL  :: bk3(:),wk
    INTEGER, INTENT(IN),OPTIONAL   :: n_start,n_end
268
    TYPE(t_zmat),OPTIONAL  :: zmat
269 270

#ifdef CPP_MPI
271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332
    INTEGER                   :: pe,tmp_size,e
    INTEGER(MPI_ADDRESS_KIND) :: slot
    INTEGER                   :: n1,n2,n3,n
    INTEGER,ALLOCATABLE       :: tmp_int(:)
    REAL,ALLOCATABLE          :: tmp_real(:)
    COMPLEX,ALLOCATABLE       :: tmp_cmplx(:)
    TYPE(t_data_MPI),POINTER :: d
    CALL priv_find_data(id,d)
    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)
    IF (PRESENT(neig))THEN
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%neig_handle,e)
       ! Get current values
       CALL  MPI_GET(neig,1,MPI_INTEGER,pe,slot,1,MPI_INTEGER,d%neig_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%neig_handle,e)

    ENDIF
    !read the integer values
    IF (ANY((/PRESENT(nv),PRESENT(nmat),PRESENT(k1),PRESENT(k2),PRESENT(k3),PRESENT(kveclo)/))) THEN
       tmp_size=4+3*d%size_k
       IF (PRESENT(kveclo)) tmp_size=tmp_size+SIZE(kveclo)
       ALLOCATE(tmp_int(tmp_size))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%int_handle,e)
       ! Get current values
       CALL  MPI_GET(tmp_int,tmp_size,MPI_INTEGER,pe,slot,tmp_size,MPI_INTEGER,d%int_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%int_handle,e)
       !IF (present(neig)) neig=tmp_int(1)
       IF (PRESENT(nv))   nv=tmp_int(2)
       IF (PRESENT(nmat)) nmat=tmp_int(3)
       IF (PRESENT(k1))   k1=tmp_int(4+1:4+SIZE(k1))
       IF (PRESENT(k2))   k2=tmp_int(4+d%size_k+1:4+d%size_k+SIZE(k2))
       IF (PRESENT(k3))   k3=tmp_int(4+2*d%size_k+1:4+2*d%size_k+SIZE(k3))
       IF (PRESENT(kveclo)) kveclo=tmp_int(4+3*d%size_k+1:4+3*d%size_k+SIZE(kveclo))

    ENDIF
    !read the real-values
    IF (ANY((/PRESENT(wk),PRESENT(bk3),PRESENT(el),PRESENT(ello),PRESENT(evac)/))) THEN
       tmp_size=6+d%size_el+d%size_ello
       ALLOCATE(tmp_real(tmp_size))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%real_handle,e)
       ! Get current values
       CALL  MPI_GET(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%real_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%real_handle,e)
       IF (PRESENT(wk))   wk=tmp_real(1)
       IF (PRESENT(bk3))  bk3=tmp_real(2:4)
       IF (PRESENT(evac)) evac=tmp_real(5:6)
       IF (PRESENT(el))   el=RESHAPE(tmp_real(6+1:6+SIZE(el)),SHAPE(el))
       IF (PRESENT(ello)) ello=RESHAPE(tmp_real(6+d%size_el+1:6+d%size_el+SIZE(ello)),SHAPE(ello))
       DEALLOCATE(tmp_real)
    ENDIF
    IF (PRESENT(eig)) THEN
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%eig_handle,e)
       ALLOCATE(tmp_real(d%size_eig))
       CALL MPI_GET(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,d%eig_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%eig_handle,e)
       n1=1;n3=1;n2=SIZE(eig)
       IF (PRESENT(n_start)) n1=n_start
       IF (PRESENT(n_end)) n2=n_end
       eig(:n2-n1+1)=tmp_real(n1:n2)
       DEALLOCATE(tmp_real)
    ENDIF

333 334
    IF (PRESENT(zmat)) THEN
       tmp_size=zmat%nbasfcn
335 336
       ALLOCATE(tmp_real(tmp_size))
       ALLOCATE(tmp_cmplx(tmp_size))
337
       DO n=1,zmat%nbands
338 339 340 341 342 343 344
          n1=n
          IF (PRESENT(n_start)) n1=n_start+n-1
          IF (PRESENT(n_end)) THEN
             IF (n1>n_end) CYCLE
          ENDIF
          slot=d%slot_ev(nk,jspin,n1)
          pe=d%pe_ev(nk,jspin,n1)
345 346
          
          if (zmat%l_real) THEN
347 348 349 350 351
             if (.not.d%l_real) THEN
                CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zc_handle,e)
                CALL MPI_GET(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
                !print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_cmplx(1)
352
                zmat%z_r(:,n)=REAL(tmp_cmplx)
353 354 355 356 357
             else
                CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zr_handle,e)
                CALL MPI_GET(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%zr_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zr_handle,e)
                !print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_real(1)
358
                zmat%z_r(:,n)=tmp_real
359
             endif
360
          ELSE
361
             if (d%l_real) call judft_error("Could not read complex data, only real data is stored",calledby="eig66_mpi%read_eig")
362 363 364 365
             CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zc_handle,e)
             CALL MPI_GET(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
             CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
             !print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_cmplx(1)
366
             zmat%z_c(:,n)=tmp_cmplx
Daniel Wortmann's avatar
Daniel Wortmann committed
367
          ENDIF
368 369
       ENDDO
    ENDIF
370 371

#endif
372 373 374 375
  END SUBROUTINE read_eig

  SUBROUTINE write_eig(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk3,wk, &
       eig,el,ello,evac,                     &
376
       nlotot,kveclo,n_size,n_rank,zmat)
377 378 379 380 381 382 383
    INTEGER, INTENT(IN)          :: id,nk,jspin
    INTEGER, INTENT(IN),OPTIONAL :: n_size,n_rank
    REAL,    INTENT(IN),OPTIONAL :: wk
    INTEGER, INTENT(IN),OPTIONAL :: neig,nv,nmat,nlotot,neig_total
    INTEGER, INTENT(IN),OPTIONAL :: k1(:),k2(:),k3(:),kveclo(:)
    REAL,    INTENT(IN),OPTIONAL :: bk3(3),eig(:),el(:,:)
    REAL,    INTENT(IN),OPTIONAL :: evac(:),ello(:,:)
384
    TYPE(t_zmat),INTENT(IN),OPTIONAL :: zmat
385 386

#ifdef CPP_MPI
387 388
    INTEGER                   :: pe,tmp_size,e
    INTEGER(MPI_ADDRESS_KIND) :: slot
389
    INTEGER                   :: n1,n2,n3,n,nn
390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449
    INTEGER,ALLOCATABLE       :: tmp_int(:)
    REAL,ALLOCATABLE          :: tmp_real(:)
    COMPLEX,ALLOCATABLE       :: tmp_cmplx(:)
    LOGICAL                   :: acc
    TYPE(t_data_MPI),POINTER :: d

    CALL priv_find_data(id,d)

    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)
    !write the number of eigenvalues values
    IF (PRESENT(neig_total)) THEN
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%neig_handle,e)
       ALLOCATE(tmp_int(1))
       tmp_int(1)=neig_total
       CALL MPI_PUT(tmp_int,1,MPI_INTEGER,pe,slot,1,MPI_INTEGER,d%neig_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%neig_handle,e)
       DEALLOCATE(tmp_int)
    ENDIF

    IF (ANY((/PRESENT(nv),PRESENT(nmat),PRESENT(nlotot),PRESENT(k1),PRESENT(k2),PRESENT(k3),PRESENT(kveclo)/))) THEN
       tmp_size=5+3*d%size_k
       IF (PRESENT(kveclo)) tmp_size=tmp_size+SIZE(kveclo)
       ALLOCATE(tmp_int(tmp_size))
       tmp_int=9999999
       tmp_int(1)=0
       IF (PRESENT(nv))   tmp_int(2)=nv
       IF (PRESENT(nmat)) tmp_int(3)=nmat
       IF (PRESENT(nlotot)) tmp_int(4)=nlotot
       IF (PRESENT(k1))   tmp_int(4+1:4+SIZE(k1))=k1
       IF (PRESENT(k2))   tmp_int(4+d%size_k+1:4+d%size_k+SIZE(k2))=k2
       IF (PRESENT(k3))   tmp_int(4+2*d%size_k+1:4+2*d%size_k+SIZE(k3))=k3
       IF (PRESENT(kveclo)) tmp_int(4+3*d%size_k+1:4+3*d%size_k+SIZE(kveclo))=kveclo
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%int_handle,e)
       CALL MPI_ACCUMULATE(tmp_int,tmp_size,MPI_INTEGER,pe,slot,tmp_size,MPI_INTEGER,MPI_MIN,d%int_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%int_handle,e)
    ENDIF
    !write the real-values
    IF (ANY((/PRESENT(wk),PRESENT(bk3),PRESENT(el),PRESENT(ello),PRESENT(evac)/))) THEN
       tmp_size=6+d%size_el+d%size_ello
       ALLOCATE(tmp_real(tmp_size))
       tmp_real=1E99
       IF (PRESENT(wk))   tmp_real(1)=wk
       IF (PRESENT(bk3))  tmp_real(2:4)=bk3
       IF (PRESENT(evac)) tmp_real(5:6)=evac
       IF (PRESENT(el))   tmp_real(6+1:6+SIZE(el))=RESHAPE(el,(/SIZE(el)/))
       IF (PRESENT(ello)) tmp_real(6+d%size_el+1:6+d%size_el+SIZE(ello))=RESHAPE(ello,(/SIZE(ello)/))

       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%real_handle,e)
       CALL MPI_ACCUMULATE(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,MPI_MIN,d%real_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%real_handle,e)
       DEALLOCATE(tmp_real)
    ENDIF
    IF (PRESENT(eig)) THEN
       ALLOCATE(tmp_real(d%size_eig))
       tmp_real=1E99
       n1=1;n3=1
       IF (PRESENT(n_rank)) n1=n_rank+1
       IF (PRESENT(n_size)) n3=n_size
       n2=SIZE(eig)*n3+n1-1
450 451 452 453 454
       nn=1
       DO n=n1,min(n2,d%size_eig),n3
         tmp_real(n)=eig(nn)
         nn=nn+1
       ENDDO
455
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%eig_handle,e)
456 457 458 459 460
       IF (n3.ne.1) THEN
          CALL MPI_ACCUMULATE(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,MPI_MIN,d%eig_handle,e)
       ELSE
          CALL MPI_PUT(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,d%eig_handle,e)
       ENDIF
461 462 463
       CALL MPI_WIN_UNLOCK(pe,d%eig_handle,e)
       DEALLOCATE(tmp_real)
    ENDIF
464 465
    IF (PRESENT(zmat)) THEN
       tmp_size=zmat%nbasfcn
466 467
       ALLOCATE(tmp_real(tmp_size))
       ALLOCATE(tmp_cmplx(tmp_size))
468
       DO n=1,zmat%nbands
469 470 471
          n1=n-1
          IF (PRESENT(n_size)) n1=n_size*n1
          IF (PRESENT(n_rank)) n1=n1+n_rank
472
          IF (n1+1>size(d%slot_ev,3)) EXIT
473 474 475
          slot=d%slot_ev(nk,jspin,n1+1)
          pe=d%pe_ev(nk,jspin,n1+1)
          !print *, "PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_real(1)
476
          IF (zmat%l_real) THEN
477
             if (.not.d%l_real) THEN
478
                tmp_cmplx=zmat%z_r(:,n)
479 480 481 482
                CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%zc_handle,e)
                CALL MPI_PUT(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
             else
483
                tmp_real=zmat%z_r(:,n)
484 485 486 487
                CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%zr_handle,e)
                CALL MPI_PUT(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%zr_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zr_handle,e)
             endif
488
          ELSE
489
             if (d%l_real) CALL juDFT_error("Could not write complex data to file prepared for real data",calledby="eig66_mpi%write_eig")
490
             tmp_cmplx=zmat%z_c(:,n)
491 492 493
             CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%zc_handle,e)
             CALL MPI_PUT(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
             CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
494
          ENDIF
495 496
       ENDDO
    ENDIF
497 498

#endif
499 500
  END SUBROUTINE write_eig

501
#ifdef CPP_MPI
502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518
  SUBROUTINE priv_put_data(pe,slot,DATA,handle)
    IMPLICIT NONE
    INTEGER,INTENT(IN)  :: pe,slot
    CLASS(*),INTENT(IN) :: DATA(:)
    INTEGER,INTENT(IN)  :: handle

    INTEGER             :: len,e
    INTEGER,ALLOCATABLE :: int_tmp(:)
    REAL,ALLOCATABLE    :: real_tmp(:)
    COMPLEX,ALLOCATABLE:: cmplx_tmp(:)
    INCLUDE 'mpif.h'
    len=SIZE(DATA)
    SELECT TYPE(DATA)
    TYPE IS (INTEGER)
       ALLOCATE(int_tmp(len))
       int_tmp=DATA
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,handle,e)
519
       CALL MPI_PUT(int_tmp,len,MPI_INTEGER,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_INTEGER,handle,e)
520 521 522 523 524
       CALL MPI_WIN_UNLOCK(pe,handle,e)
    TYPE is (REAL)
       ALLOCATE(real_tmp(len))
       real_tmp=DATA
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,handle,e)
525
       CALL MPI_PUT(real_tmp,len,MPI_DOUBLE_PRECISION,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_PRECISION,handle,e)
526 527 528 529 530
       CALL MPI_WIN_UNLOCK(pe,handle,e)
    TYPE is (COMPLEX)
       ALLOCATE(cmplx_tmp(len))
       cmplx_tmp=DATA
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,handle,e)
531
       CALL MPI_PUT(cmplx_tmp,len,MPI_DOUBLE_COMPLEX,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_COMPLEX,handle,e)
532 533 534 535
       CALL MPI_WIN_UNLOCK(pe,handle,e)
    END SELECT
  END SUBROUTINE priv_put_data

536
  SUBROUTINE priv_get_data(pe,slot,len,handle,idata,rdata,cdata)
537 538
    IMPLICIT NONE
    INTEGER,INTENT(IN)  :: pe,slot,len
539 540 541
    INTEGER,INTENT(OUT),optional :: iDATA(len)
    REAL,INTENT(OUT),optional    :: rDATA(len)
    COMPLEX,INTENT(OUT),optional :: cDATA(len)
542 543 544 545 546 547 548 549
    INTEGER,INTENT(IN)  :: handle

    INTEGER             :: e
    INTEGER,ALLOCATABLE :: int_tmp(:)
    REAL,ALLOCATABLE    :: real_tmp(:)
    COMPLEX,ALLOCATABLE:: cmplx_tmp(:)
    INCLUDE 'mpif.h'

550
    IF (present(idata)) THEN
551 552
       ALLOCATE(int_tmp(len))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,handle,e)
553
       CALL MPI_GET(int_tmp,len,MPI_INTEGER,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_INTEGER,handle,e)
554
       CALL MPI_WIN_UNLOCK(pe,handle,e)
555 556
       iDATA=int_tmp
    ELSE IF (PRESENT(rdata)) THEN
557 558
       ALLOCATE(real_tmp(len))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,handle,e)
559
       CALL MPI_GET(real_tmp,len,MPI_DOUBLE_PRECISION,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_PRECISION,handle,e)
560
       CALL MPI_WIN_UNLOCK(pe,handle,e)
561 562
       rDATA=real_tmp
    ELSE IF (PRESENT(cdata)) THEN
563 564
       ALLOCATE(cmplx_tmp(len))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,handle,e)
565
       CALL MPI_GET(cmplx_tmp,len,MPI_DOUBLE_COMPLEX,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_COMPLEX,handle,e)
566
       CALL MPI_WIN_UNLOCK(pe,handle,e)
567 568 569 570 571
       cDATA=cmplx_tmp
    ELSE
       call judft_error("BUG in priv_get_data")
    ENDIF

572
  END SUBROUTINE priv_get_data
573
#endif
574 575 576 577 578 579 580 581 582

  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(:,:,:)
583
#ifdef CPP_MPI
584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604
    TYPE(t_data_MPI),POINTER :: d
    INTEGER:: pe,slot

    CALL priv_find_data(id,d)
    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)

    CALL priv_put_data(pe,slot,RESHAPE(qal,(/SIZE(qal)/)),d%qal_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qvac,(/SIZE(qvac)/)),d%qvac_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qis,(/SIZE(qis)/)),d%qis_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qvlay,(/SIZE(qvlay)/)),d%qvlay_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qstars,(/SIZE(qstars)/)),d%qstars_handle)
    CALL priv_put_data(pe,slot,RESHAPE(ksym,(/SIZE(ksym)/)),d%ksym_handle)
    CALL priv_put_data(pe,slot,RESHAPE(jsym,(/SIZE(jsym)/)),d%jsym_handle)
    IF (d%l_mcd.AND.PRESENT(mcd))  CALL priv_put_data(pe,slot,RESHAPE(mcd,(/SIZE(mcd)/)),d%mcd_handle)
    IF (d%l_orb.AND.PRESENT(qintsl)) THEN
       CALL priv_put_data(pe,slot,RESHAPE(qintsl,(/SIZE(qintsl)/)),d%qintsl_handle)
       CALL priv_put_data(pe,slot,RESHAPE(qmtsl,(/SIZE(qmtsl)/)),d%qmtsl_handle)
       CALL priv_put_data(pe,slot,RESHAPE(qmtp,(/SIZE(qmtp)/)),d%qmtp_handle)
       CALL priv_put_data(pe,slot,RESHAPE(orbcomp,(/SIZE(orbcomp)/)),d%orbcomp_handle)
    ENDIF
605
#endif
606 607 608 609 610 611 612 613 614 615
  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(:,:,:)
616
#ifdef CPP_MPI
617 618 619 620 621 622 623
    TYPE(t_data_MPI),POINTER :: d
    INTEGER:: pe,slot

    CALL priv_find_data(id,d)
    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)

624 625 626 627 628 629 630 631
    CALL priv_get_data(pe,slot,SIZE(qal),d%qal_handle,rdata=qal)
    CALL priv_get_data(pe,slot,SIZE(qvac),d%qvac_handle,rdata=qvac)
    CALL priv_get_data(pe,slot,SIZE(qis),d%qis_handle,rdata=qis)
    CALL priv_get_data(pe,slot,SIZE(qvlay),d%qvlay_handle,rdata=qvlay)
    CALL priv_get_data(pe,slot,SIZE(qstars),d%qstars_handle,cdata=qstars)
    CALL priv_get_data(pe,slot,SIZE(ksym),d%ksym_handle,idata=ksym)
    CALL priv_get_data(pe,slot,SIZE(jsym),d%jsym_handle,idata=jsym)
    IF (d%l_mcd.AND.PRESENT(mcd))  CALL priv_get_data(pe,slot,SIZE(mcd),d%mcd_handle,rdata=mcd)
632
    IF (d%l_orb.AND.PRESENT(qintsl)) THEN
633 634 635 636
       CALL priv_get_data(pe,slot,SIZE(qintsl),d%qintsl_handle,rdata=qintsl)
       CALL priv_get_data(pe,slot,SIZE(qmtsl),d%qmtsl_handle,rdata=qmtsl)
       CALL priv_get_data(pe,slot,SIZE(qmtp),d%qmtp_handle,rdata=qmtp)
       CALL priv_get_data(pe,slot,SIZE(orbcomp),d%orbcomp_handle,rdata=orbcomp)
637
    ENDIF
638
#endif
639 640
  END SUBROUTINE read_dos

641 642

#ifdef CPP_MPI
643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680
  SUBROUTINE create_maps(d,isize,nkpts,jspins,neig,n_size)
    IMPLICIT NONE
    TYPE(t_data_MPI),INTENT(INOUT):: d
    INTEGER,INTENT(IN):: isize,nkpts,jspins,neig,n_size

    INTEGER:: nk,j,n1,n2,n,pe,n_members
    INTEGER::used(0:isize)

    ALLOCATE(d%pe_basis(nkpts,jspins),d%slot_basis(nkpts,jspins))
    ALLOCATE(d%pe_ev(nkpts,jspins,neig),d%slot_ev(nkpts,jspins,neig))

    !basis contains a total of nkpts*jspins entries
    d%pe_basis=-1
    d%pe_ev=-1
    used=0
    n_members=isize/n_size !no of k-points in parallel
    DO j=1,jspins
       DO nk=1,nkpts
          n1=nk+(j-1)*nkpts-1
          pe=MOD(n1,n_members)*n_size
          d%pe_basis(nk,j)=pe
          d%slot_basis(nk,j)=used(pe)
          used(pe)=used(pe)+1
       ENDDO
    ENDDO
    used=0
    DO n=1,neig
       DO j=1,jspins
          DO nk=1,nkpts
             n1=nk+(j-1)*nkpts-1
             !eigenvectors have more entries
             pe=MOD(n1,n_members)*n_size+MOD(n,n_size)
             d%pe_ev(nk,j,n)=pe
             d%slot_ev(nk,j,n)=used(pe)
             used(pe)=used(pe)+1
          ENDDO
       ENDDO
    ENDDO
681

682
  END SUBROUTINE create_maps
683 684 685 686


#endif
END MODULE m_eig66_mpi