elpa.F90 20.9 KB
Newer Older
Uliana Alekseeva's avatar
Uliana Alekseeva committed
1
!-------------------------------------------------------------------------------
2 3 4 5
! 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.
!--------------------------------------------------------------------------------
6

Uliana Alekseeva's avatar
Uliana Alekseeva committed
7
MODULE m_elpa
8
CONTAINS
Uliana Alekseeva's avatar
Uliana Alekseeva committed
9
  SUBROUTINE elpa_diag(hmat,smat,ne,eig,ev)
10
    !
11 12
    !----------------------------------------------------
    !- Parallel eigensystem solver - driver routine based on chani; dw'12
Uliana Alekseeva's avatar
Uliana Alekseeva committed
13
    !  Uses the ELPA for the actual diagonalization
14
    !
Uliana Alekseeva's avatar
Uliana Alekseeva committed
15 16 17 18
    !
    ! hmat ..... Hamiltonian matrix
    ! smat ..... overlap matrix
    ! ne ....... number of ev's searched (and found) on this node
19 20
    !            On input, overall number of ev's searched,
    !            On output, local number of ev's found
Uliana Alekseeva's avatar
Uliana Alekseeva committed
21 22
    ! eig ...... eigenvalues, output
    ! ev ....... eigenvectors, output
23 24 25
    !
    !----------------------------------------------------

Uliana Alekseeva's avatar
Uliana Alekseeva committed
26
#include"cpp_double.h"
27
    USE m_juDFT
Uliana Alekseeva's avatar
Uliana Alekseeva committed
28 29
    USE m_types_mpimat
    USE m_types
Uliana Alekseeva's avatar
bug fix  
Uliana Alekseeva committed
30
#ifdef CPP_ELPA  
31
    USE elpa1
Uliana Alekseeva's avatar
Uliana Alekseeva committed
32 33 34 35 36 37
#ifdef CPP_ELPA2
    USE elpa2
#endif
#ifdef CPP_ELPA_201705003    
    USE elpa
#endif
Uliana Alekseeva's avatar
bug fix  
Uliana Alekseeva committed
38
#endif
39
    IMPLICIT NONE
Uliana Alekseeva's avatar
Uliana Alekseeva committed
40 41 42 43 44 45 46

    CLASS(t_mat),INTENT(INOUT)    :: hmat,smat
    CLASS(t_mat),ALLOCATABLE,INTENT(OUT)::ev
    REAL,INTENT(out)              :: eig(:)
    INTEGER,INTENT(INOUT)         :: ne
    
#ifdef CPP_ELPA  
47
    INCLUDE 'mpif.h'
Uliana Alekseeva's avatar
Uliana Alekseeva committed
48 49 50 51 52 53 54 55 56
    !...  Local variables
    !
    INTEGER           :: num,num2,myrow,mycol
    INTEGER           :: nb, myid, np
    INTEGER           :: n_col, n_row
    LOGICAL           :: ok
    INTEGER           :: err
    INTEGER           :: mpi_comm_rows,mpi_comm_cols
    INTEGER           :: i,k
57

Uliana Alekseeva's avatar
Uliana Alekseeva committed
58 59 60 61 62 63 64 65 66
    ! large distributed Matrices
    REAL,ALLOCATABLE     :: eig2(:)
    TYPE(t_mpimat)       :: ev_dist
    REAL,ALLOCATABLE     :: tmp2_r(:,:)
    COMPLEX,ALLOCATABLE  :: tmp2_c(:,:)
    INTEGER, EXTERNAL    :: numroc, indxl2g  !SCALAPACK functions
#ifdef CPP_ELPA_201705003    
    INTEGER :: kernel
    CLASS(elpa_t),pointer :: elpa_obj
67

Uliana Alekseeva's avatar
Uliana Alekseeva committed
68 69 70
    err = elpa_init(20170403)
    elpa_obj => elpa_allocate()
#endif
71

Uliana Alekseeva's avatar
Uliana Alekseeva committed
72 73 74 75
    SELECT TYPE(hmat)
    TYPE IS (t_mpimat)
    SELECT TYPE(smat)
    TYPE IS (t_mpimat)
76

77 78 79 80 81
    CALL MPI_BARRIER(hmat%blacsdata%mpi_com,err)    
    CALL MPI_COMM_RANK(hmat%blacsdata%mpi_com,myid,err)
    CALL MPI_COMM_SIZE(hmat%blacsdata%mpi_com,np,err)
    myrow = myid/hmat%blacsdata%npcol
    mycol = myid -(myid/hmat%blacsdata%npcol)*hmat%blacsdata%npcol  
82 83


Uliana Alekseeva's avatar
Uliana Alekseeva committed
84 85 86 87 88
    !Create communicators for ELPA
#if defined (CPP_ELPA_201705003)
    mpi_comm_rows = -1
    mpi_comm_cols = -1
#elif defined (CPP_ELPA_201605004) || defined (CPP_ELPA_201605003)||defined(CPP_ELPA_NEW)
89
    err=get_elpa_row_col_comms(hmat%blacsdata%mpi_com, myrow, mycol,mpi_comm_rows, mpi_comm_cols)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
90
#else
91
    CALL get_elpa_row_col_comms(hmat%blacsdata%mpi_com, myrow, mycol,mpi_comm_rows, mpi_comm_cols)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
92 93 94 95 96 97 98 99
#endif
    !print *,"creating ELPA comms  --  done"

    num2=ne !no of states solved for
    
    ALLOCATE ( eig2(hmat%global_size1), stat=err ) ! The eigenvalue array for ScaLAPACK
    IF (err.NE.0) CALL juDFT_error('Failed to allocated "eig2"', calledby ='elpa')

100
    CALL ev_dist%init(hmat)! Eigenvectors for ScaLAPACK
Uliana Alekseeva's avatar
Uliana Alekseeva committed
101 102 103 104 105 106 107 108 109 110 111
    IF (err.NE.0) CALL juDFT_error('Failed to allocated "ev_dist"',calledby ='elpa')

    IF (hmat%l_real) THEN
       ALLOCATE ( tmp2_r(hmat%matsize1,hmat%matsize2), stat=err ) ! tmp_array
    ELSE
       ALLOCATE ( tmp2_c(hmat%matsize1,hmat%matsize2), stat=err ) ! tmp_array
    ENDIF
    IF (err.NE.0) CALL juDFT_error('Failed to allocated "tmp2"', calledby ='elpa')

    
    
112 113
    nb=hmat%blacsdata%blacs_desc(5)! Blocking factor
    IF (nb.NE.hmat%blacsdata%%blacs_desc(6)) CALL judft_error("Different block sizes for rows/columns not supported")
Uliana Alekseeva's avatar
Uliana Alekseeva committed
114 115 116 117 118 119 120

#ifdef CPP_ELPA_201705003    
    CALL elpa_obj%set("na", hmat%global_size1, err)
    CALL elpa_obj%set("nev", num2, err)
    CALL elpa_obj%set("local_nrows", hmat%matsize1, err)
    CALL elpa_obj%set("local_ncols", hmat%matsize2, err)
    CALL elpa_obj%set("nblk", nb, err)
121
    CALL elpa_obj%set("mpi_comm_parent", hmat%blacsdata%%mpi_com, err)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
122 123 124 125 126 127 128 129 130 131 132 133 134 135
    CALL elpa_obj%set("process_row", myrow, err)
    CALL elpa_obj%set("process_col", mycol, err)
#ifdef CPP_ELPA2
    CALL elpa_obj%set("solver", ELPA_SOLVER_2STAGE)
#else
    CALL elpa_obj%set("solver", ELPA_SOLVER_1STAGE)
#endif
    err = elpa_obj%setup()
    if (myid == 0) then
       call elpa_obj%get("complex_kernel", kernel)
        print *, "elpa uses " // elpa_int_value_to_string("complex_kernel", kernel) // " kernel"
    endif
#endif
    !print *,"Before elpa"
136

Uliana Alekseeva's avatar
Uliana Alekseeva committed
137 138
    !ELPA -start here
    ! Solive generalized preblem
139
    !
Uliana Alekseeva's avatar
Uliana Alekseeva committed
140 141
    ! 1. Calculate Cholesky factorization of Matrix S = U**T * U
    !    and invert triangular matrix U
142
    !
Uliana Alekseeva's avatar
Uliana Alekseeva committed
143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197
    ! Please note: cholesky_complex/invert_trm_complex are not trimmed for speed.
    ! The only reason having them is that the Scalapack counterpart
    ! PDPOTRF very often fails on higher processor numbers for unknown reasons!

#if defined(CPP_ELPA_201705003)
    IF (hmat%l_real) THEN
       CALL elpa_obj%cholesky(smat%data_r, err)
       CALL elpa_obj%invert_triangular(smat%data_r, err)
    ELSE
       CALL elpa_obj%cholesky(smat%data_c, err)
       CALL elpa_obj%invert_triangular(smat%data_c, err)
    ENDIF
#elif defined(CPP_ELPA_201605003) || defined(CPP_ELPA_201605004)
    IF (hmat%l_real) THEN
       ok=cholesky_real(smat%global_size1,smat%data_r,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.)
       ok=invert_trm_real(smat%global_size1,smat%data_r,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.)
    ELSE
       ok=cholesky_complex(smat%global_size1,smat%data_c,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.)
       ok=invert_trm_complex(smat%global_size1,smat%data_c,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.)
    ENDIF
#elif defined CPP_ELPA_NEW
    IF (hmat%l_real) THEN
       CALL cholesky_real(smat%global_size1,smat%data_r,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false., ok)
       CALL invert_trm_real(smat%global_size1,smat%data_r,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false., ok)
    ELSE
       CALL cholesky_complex(smat%global_size1,smat%data_c,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.,ok)
       CALL invert_trm_complex(smat%global_size1,smat%data_c,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.,ok)
    ENDIF
#else
    IF (hmat%l_real) THEN
       CALL cholesky_real(smat%global_size1,smat%data_r,smat%matsize1,nb,mpi_comm_rows,mpi_comm_cols,.false.)
       CALL invert_trm_real(smat%global_size1,smat%data_r,smat%matsize1,nb,mpi_comm_rows,mpi_comm_cols,.false.)
    ELSE
       CALL cholesky_complex(smat%global_size1,smat%data_c,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.)
       CALL invert_trm_complex(smat%global_size1,smat%data_c,smat%matsize1,nb,smat%matsize2,mpi_comm_rows,mpi_comm_cols,.false.)
    ENDIF
#endif

    ! 2. Calculate U**-T * H * U**-1

    ! 2a. ev_dist = U**-T * H

    ! H is only set in the upper half, solve_evp_real needs a full matrix
    ! Set lower half from upper half

    DO i=1,hmat%matsize2
       ! Get global column corresponding to i and number of local rows up to
       ! and including the diagonal, these are unchanged in H
       n_col = indxl2g(i,     nb, mycol, 0, hmat%npcol)
       n_row = numroc (n_col, nb, myrow, 0, hmat%nprow)
       IF (hmat%l_real) THEN
          hmat%data_r(n_row+1:hmat%matsize1,i) = 0.d0 
       ELSE
          hmat%data_c(n_row+1:hmat%matsize1,i) = 0.d0
       ENDIF
198
    ENDDO
Uliana Alekseeva's avatar
Uliana Alekseeva committed
199 200 201 202
 

    IF (hmat%l_real) THEN
       CALL pdtran(hmat%global_size1,hmat%global_size1,1.d0,hmat%data_r,1,1,&
203
                         hmat%blacs_desc,0.d0,ev_dist%data_r,1,1,ev_dist%blacsdata%%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
204 205
    ELSE
       CALL pztranc(hmat%global_size1,hmat%global_size2,cmplx(1.d0,0.d0),hmat%data_c,1,1,&
206
                         hmat%blacs_desc,cmplx(0.d0,0.d0),ev_dist%data_c,1,1,ev_dist%blacsdata%%blacs_desc)
207 208
    ENDIF

Uliana Alekseeva's avatar
Uliana Alekseeva committed
209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247
    
    DO i=1,hmat%matsize2
       ! Get global column corresponding to i and number of local rows up to
       ! and including the diagonal, these are unchanged in H
       n_col = indxl2g(i,     nb, mycol, 0, hmat%npcol)
       n_row = numroc (n_col, nb, myrow, 0, hmat%nprow)
       IF (hmat%l_real) THEN
          hmat%data_r(n_row+1:hmat%matsize1,i) = ev_dist%data_r(n_row+1:ev_dist%matsize1,i)
       ELSE
          hmat%data_c(n_row+1:hmat%matsize1,i) = ev_dist%data_c(n_row+1:ev_dist%matsize1,i)
       ENDIF
    ENDDO
 

#if defined (CPP_ELPA_201705003)
    IF (hmat%l_real) THEN
       CALL elpa_obj%hermitian_multiply('U','L',hmat%global_size1,smat%data_r,hmat%data_r,&
                     smat%matsize1,smat%matsize2,ev_dist%data_r,hmat%matsize1,hmat%matsize2,err)
    ELSE
       CALL elpa_obj%hermitian_multiply('U','L',hmat%global_size1,smat%data_c,hmat%data_c,&
                     smat%matsize1,smat%matsize2,ev_dist%data_c,hmat%matsize1,hmat%matsize2,err)
    ENDIF
#elif defined (CPP_ELPA_201605004)
    IF (hmat%l_real) THEN
       ok=elpa_mult_at_b_real('U', 'L',hmat%global_size1,hmat%global_size1,smat%data_r,smat%matsize1,smat%matsize2,&
                     hmat%data_r,hmat%matsize1,hmat%matsize2,nb,mpi_comm_rows, mpi_comm_cols,&
                     ev_dist%data_r,ev_dist%matsize1,ev_dist%matsize2)
    ELSE
       ok=mult_ah_b_complex('U', 'L',hmat%global_size1,hmat%global_size1,smat%data_c,smat%matsize1,smat%matsize2,&
                     hmat%data_c,hmat%matsize1,hmat%matsize2,nb,mpi_comm_rows, mpi_comm_cols,&
                     ev_dist%data_c,ev_dist%matsize1,ev_dist%matsize2)
    ENDIF
#elif defined (CPP_ELPA_201605003)
    IF (hmat%l_real) THEN
       ok=mult_at_b_real('U', 'L',hmat%global_size1,hmat%global_size1,smat%data_r,smat%matsize1,&
                     hmat%data_r,hmat%matsize1,nb,mpi_comm_rows, mpi_comm_cols,ev_dist%data_r,ev_dist%matsize1)
    ELSE
       ok=mult_ah_b_complex('U', 'L',hmat%global_size1,hmat%global_size1,smat%data_c,smat%matsize1,&
                     hmat%data_c,hmat%matsize1,nb,mpi_comm_rows, mpi_comm_cols,ev_dist%data_c,ev_dist%matsize1)
248
    ENDIF
Uliana Alekseeva's avatar
Uliana Alekseeva committed
249 250 251 252 253 254 255 256 257
#else
    IF (hmat%l_real) THEN
       CALL mult_at_b_real('U', 'L',hmat%global_size1,hmat%global_size1,smat%data_r,smat%matsize1,&
                     hmat%data_r,hmat%matsize1,nb,mpi_comm_rows, mpi_comm_cols,ev_dist%data_r,ev_dist%matsize1)
    ELSE
       CALL mult_ah_b_complex('U', 'L',hmat%global_size1,hmat%global_size1,smat%data_c,smat%matsize1,&
                     hmat%data_c,hmat%matsize1,nb,mpi_comm_rows, mpi_comm_cols,ev_dist%data_c,ev_dist%matsize1)
    ENDIF
#endif
258

Uliana Alekseeva's avatar
Uliana Alekseeva committed
259 260 261
    ! 2b. tmp2 = eigvec**T
    IF (hmat%l_real) THEN
       CALL pdtran(ev_dist%global_size1,ev_dist%global_size1,1.d0,ev_dist%data_r,1,1,&
262
                          ev_dist%blacsdata%blacs_desc,0.d0,tmp2_r,1,1,ev_dist%blacsdata%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
263 264
    ELSE
       CALL pztranc(ev_dist%global_size1,ev_dist%global_size1,cmplx(1.0,0.0),ev_dist%data_c,1,1,&
265
                          ev_dist%blacsdata%blacs_desc,cmplx(0.d0,0.d0),tmp2_c,1,1,ev_dist%blacsdata%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
266 267 268
    ENDIF

    ! 2c. A =  U**-T * tmp2 ( = U**-T * Aorig * U**-1 )
269
#if defined (CPP_ELPA_201705003)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294
    IF (hmat%l_real) THEN
       CALL elpa_obj%hermitian_multiply('U','U',smat%global_size1,smat%data_r,tmp2_r,&
                     smat%matsize1,smat%matsize2,hmat%data_r,hmat%matsize1,hmat%matsize2,err)
    ELSE
       CALL elpa_obj%hermitian_multiply('U','U',smat%global_size1,smat%data_c,tmp2_c,&
                     smat%matsize1,smat%matsize2,hmat%data_c,hmat%matsize1,hmat%matsize2,err)
    ENDIF
#elif defined (CPP_ELPA_201605004)
    IF (hmat%l_real) THEN
       ok=elpa_mult_at_b_real('U', 'U',smat%global_size1,smat%global_size1,smat%data_r,smat%matsize1,smat%matsize2,&
                     tmp2_r,SIZE(tmp2_r,1),SIZE(tmp2_r,2),nb,mpi_comm_rows, mpi_comm_cols,&
                     hmat%data_r,hmat%matsize1,hmat%matsize2)
    ELSE
       ok=mult_ah_b_complex('U', 'U',smat%global_size1,smat%global_size1,smat%data_c,smat%matsize1,smat%matsize2,&
                     tmp2_c,SIZE(tmp2_c,1),SIZE(tmp2_c,2),nb,mpi_comm_rows, mpi_comm_cols,&
                     hmat%data_c,hmat%matsize1,hmat%matsize2)
    ENDIF
#elif defined (CPP_ELPA_201605003)
    IF (hmat%l_real) THEN
       ok=mult_at_b_real('U', 'U',smat%global_size1,smat%global_size1,smat%data_r,smat%matsize1,&
                     tmp2_r,SIZE(tmp2_r,1),nb,mpi_comm_rows, mpi_comm_cols,hmat%data_r,hmat%matsize1)
    ELSE
       ok=mult_ah_b_complex('U', 'U',smat%global_size1,smat%global_size1,smat%data_c,smat%matsize1,&
                     tmp2_c,SIZE(tmp2_c,1),nb,mpi_comm_rows, mpi_comm_cols,hmat%data_c,hmat%matsize1)
    ENDIF
295
#else
Uliana Alekseeva's avatar
Uliana Alekseeva committed
296 297 298 299 300 301 302
    IF (hmat%l_real) THEN
       CALL mult_at_b_real('U', 'U',smat%global_size1,smat%global_size1,smat%data_r,smat%matsize1,&
                     tmp2_r,SIZE(tmp2_r,1),nb,mpi_comm_rows, mpi_comm_cols,hmat%data_r,hmat%matsize1)
    ELSE
       CALL mult_ah_b_complex('U', 'U',smat%global_size1,smat%global_size1,smat%data_c,smat%matsize1,&
                     tmp2_c,SIZE(tmp2_c,1),nb,mpi_comm_rows, mpi_comm_cols,hmat%data_c,hmat%matsize1)
    ENDIF
303
#endif
304

Uliana Alekseeva's avatar
Uliana Alekseeva committed
305 306 307 308 309
    ! A is only set in the upper half, solve_evp_real needs a full matrix
    ! Set lower half from upper half

    IF (hmat%l_real) THEN
       CALL pdtran(hmat%global_size1,hmat%global_size1,1.d0,hmat%data_r,1,1,&
310
                          hmat%blacsdata%blacs_desc,0.d0,ev_dist%data_r,1,1,ev_dist%blacsdata%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
311 312
    ELSE
       CALL pztranc(hmat%global_size1,hmat%global_size1,cmplx(1.0,0.0),hmat%data_c,1,1,&
313
                          hmat%blacsdata%blacs_desc,cmplx(0.d0,0.d0),ev_dist%data_c,1,1,ev_dist%blacsdata%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
314 315 316 317 318 319
    ENDIF


    DO i=1,hmat%matsize2
       ! Get global column corresponding to i and number of local rows up to
       ! and including the diagonal, these are unchanged in A
320 321
       n_col = indxl2g(i,     nb, mycol, 0, hmat%blacsdata%npcol)
       n_row = numroc (n_col, nb, myrow, 0, hmat%blacsdata%nprow)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
322 323 324 325 326 327
       IF (hmat%l_real) THEN
          hmat%data_r(n_row+1:hmat%matsize1,i) = ev_dist%data_r(n_row+1:ev_dist%matsize1,i)
       ELSE
          hmat%data_c(n_row+1:hmat%matsize1,i) = ev_dist%data_c(n_row+1:ev_dist%matsize1,i)
       ENDIF
    ENDDO
Uliana Alekseeva's avatar
Uliana Alekseeva committed
328

Uliana Alekseeva's avatar
Uliana Alekseeva committed
329 330 331 332 333 334 335 336 337 338 339 340
    ! 3. Calculate eigenvalues/eigenvectors of U**-T * A * U**-1
    !    Eigenvectors go to eigvec
#if defined (CPP_ELPA_201705003)
    IF (hmat%l_real) THEN
       CALL elpa_obj%eigenvectors(hmat%data_r, eig2, ev_dist%data_r, err)
    ELSE
       CALL elpa_obj%eigenvectors(hmat%data_c, eig2, ev_dist%data_c, err)
    ENDIF
#elif defined(CPP_ELPA_201605003) || defined(CPP_ELPA_201605004)
#ifdef CPP_ELPA2
    IF (hmat%l_real) THEN
       ok=solve_evp_real_2stage(hmat%global_size1,num2,hmat%data_r,hmat%matsize1,&
341
             eig2,ev_dist%data_r,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols,hmat%blacsdata%mpi_com)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
342 343
    ELSE
       ok=solve_evp_complex_2stage(hmat%global_size1,num2,hmat%data_c,hmat%matsize1,&
344
             eig2,ev_dist%data_c,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols,hmat%blacsdata%mpi_com)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
345
    ENDIF
346
#else
Uliana Alekseeva's avatar
Uliana Alekseeva committed
347 348 349 350 351 352 353
    IF (hmat%l_real) THEN
       ok=solve_evp_real_1stage(hmat%global_size1,num2,hmat%data_r,hmat%matsize1,&
             eig2,ev_dist%data_r,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols)
    ELSE
       ok=solve_evp_complex_1stage(hmat%global_size1,num2,hmat%data_c,hmat%matsize1,&
             eig2,ev_dist%data_c,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols)
    ENDIF
354
#endif
Uliana Alekseeva's avatar
Uliana Alekseeva committed
355 356 357 358
#elif defined CPP_ELPA_NEW
#ifdef CPP_ELPA2
    IF (hmat%l_real) THEN
       err=solve_evp_real_2stage(hmat%global_size1,num2,hmat%data_r,hmat%matsize1,&
359
             eig2,ev_dist%data_r,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols,hmat%blacsdata%mpi_com)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
360 361
    ELSE
       err=solve_evp_complex_2stage(hmat%global_size1,num2,hmat%data_c,hmat%matsize1,&
362
             eig2,ev_dist%data_c,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols,hmat%blacsdata%mpi_com)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
363 364 365 366 367 368 369 370 371 372 373 374 375 376
    ENDIF
#else
    IF (hmat%l_real) THEN
       err=solve_evp_real_1stage(hmat%global_size1,num2,hmat%data_r,hmat%matsize1,&
             eig2,ev_dist%data_r,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols)
    ELSE
       err=solve_evp_complex_1stage(hmat%global_size1,num2,hmat%data_c,hmat%matsize1,&
             eig2,ev_dist%data_c,ev_dist%matsize1, nb,ev_dist%matsize2, mpi_comm_rows, mpi_comm_cols)
    ENDIF
#endif
#else
#ifdef CPP_ELPA2
    IF (hmat%l_real) THEN
       CALL solve_evp_real_2stage(hmat%global_size1,num2,hmat%data_r,hmat%matsize1,&
377
             eig2,ev_dist%data_r,ev_dist%matsize1, nb, mpi_comm_rows, mpi_comm_cols,hmat%blacsdata%mpi_com)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
378 379
    ELSE
       CALL solve_evp_complex_2stage(hmat%global_size1,num2,hmat%data_c,hmat%matsize1,&
380
             eig2,ev_dist%data_c,ev_dist%matsize1, nb, mpi_comm_rows, mpi_comm_cols,hmat%blacsdata%mpi_com)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
381 382 383 384 385 386 387 388 389 390 391 392
    ENDIF
#else
    IF (hmat%l_real) THEN
       CALL solve_evp_real(hmat%global_size1,num2,hmat%data_r,hmat%matsize1,&
             eig2,ev_dist%data_r,ev_dist%matsize1, nb,mpi_comm_rows, mpi_comm_cols)
    ELSE
       CALL solve_evp_complex(hmat%global_size1,num2,hmat%data_c,hmat%matsize1,&
             eig2,ev_dist%data_c,ev_dist%matsize1, nb,mpi_comm_rows, mpi_comm_cols)
    ENDIF
#endif
#endif

393

Uliana Alekseeva's avatar
Uliana Alekseeva committed
394 395 396 397 398
    ! 4. Backtransform eigenvectors: Z = U**-1 * eigvec

    ! mult_ah_b_complex needs the transpose of U**-1, thus tmp2 = (U**-1)**T
    IF (hmat%l_real) THEN
       CALL pdtran(smat%global_size1,smat%global_size1,1.d0,smat%data_r,1,1,&
399
                         smat%blacsdata%blacs_desc,0.d0,tmp2_r,1,1,smat%blacsdata%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
400 401
    ELSE
       CALL pztranc(smat%global_size1,smat%global_size1,cmplx(1.d0,0.d0),smat%data_c,1,1,&
402
                         smat%blacsdata%blacs_desc,cmplx(0.d0,0.d0),tmp2_c,1,1,smat%blacsdata%blacs_desc)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
403 404 405 406 407 408 409 410 411 412 413 414
    ENDIF

#if defined (CPP_ELPA_201705003)
    IF (hmat%l_real) THEN
       CALL elpa_obj%hermitian_multiply('L','N',num2,tmp2_r,ev_dist%data_r,&
                     ev_dist%matsize1,ev_dist%matsize2,hmat%data_r,hmat%matsize1,hmat%matsize2,err)
    ELSE
       CALL elpa_obj%hermitian_multiply('L','N',num2,tmp2_c,ev_dist%data_c,&
                     ev_dist%matsize1,ev_dist%matsize2,hmat%data_c,hmat%matsize1,hmat%matsize2,err)
    ENDIF
#elif defined (CPP_ELPA_201605004)
    IF (hmat%l_real) THEN
Uliana Alekseeva's avatar
Uliana Alekseeva committed
415 416
       ok=elpa_mult_at_b_real('L', 'N',hmat%global_size1,num2,tmp2_r,hmat%matsize1,hmat%matsize2,&
                     ev_dist%data_r,ev_dist%matsize1,ev_dist%matsize2,nb,mpi_comm_rows, mpi_comm_cols,&
Uliana Alekseeva's avatar
Uliana Alekseeva committed
417 418
                     hmat%data_r,hmat%matsize1,hmat%matsize2)
    ELSE
Uliana Alekseeva's avatar
Uliana Alekseeva committed
419 420
       ok=mult_ah_b_complex('L', 'N',hmat%global_size1,num2,tmp2_c,hmat%matsize1,hmat%matsize2,&
                     ev_dist%data_c,ev_dist%matsize1,ev_dist%matsize2,nb,mpi_comm_rows, mpi_comm_cols,&
Uliana Alekseeva's avatar
Uliana Alekseeva committed
421 422 423 424
                     hmat%data_c,hmat%matsize1,hmat%matsize2)
    ENDIF
#elif defined (CPP_ELPA_201605003)
    IF (hmat%l_real) THEN
Uliana Alekseeva's avatar
Uliana Alekseeva committed
425 426 427
       ok=elpa_mult_at_b_real('L', 'N',hmat%global_size1,num2,tmp2_r,hmat%matsize1,&
                     ev_dist%data_r,ev_dist%matsize1,nb,mpi_comm_rows, mpi_comm_cols,&
                     hmat%data_r,hmat%matsize1)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
428
    ELSE
Uliana Alekseeva's avatar
Uliana Alekseeva committed
429 430 431
       ok=mult_ah_b_complex('L', 'N',hmat%global_size1,num2,tmp2_c,hmat%matsize1,&
                     ev_dist%data_c,ev_dist%matsize1,nb,mpi_comm_rows, mpi_comm_cols,&
                     hmat%data_c,hmat%matsize1)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
432 433 434
    ENDIF
#else
    IF (hmat%l_real) THEN
Uliana Alekseeva's avatar
Uliana Alekseeva committed
435 436 437
       CALL mult_at_b_real('L', 'N',hmat%global_size1,num2,tmp2_r,hmat%matsize1,&
                     ev_dist%data_r,ev_dist%matsize1,nb,mpi_comm_rows, mpi_comm_cols,&
                     hmat%data_r,hmat%matsize1)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
438
    ELSE
Uliana Alekseeva's avatar
Uliana Alekseeva committed
439 440 441
       CALL mult_ah_b_complex('L', 'N',hmat%global_size1,num2,tmp2_c,hmat%matsize1,&
                     ev_dist%data_c,ev_dist%matsize1,nb,mpi_comm_rows, mpi_comm_cols,&
                     hmat%data_c,hmat%matsize1)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
442 443 444 445 446 447 448 449 450
    ENDIF
#endif

#if defined (CPP_ELPA_201705003)
    CALL elpa_deallocate(elpa_obj)
    CALL elpa_uninit()
#endif
    ! END of ELPA stuff
#if ( !defined (CPP_ELPA_201705003))
Uliana Alekseeva's avatar
Uliana Alekseeva committed
451 452
    CALL MPI_COMM_FREE(mpi_comm_rows,err)
    CALL MPI_COMM_FREE(mpi_comm_cols,err)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471
#endif
    !
    !     Put those eigenvalues expected by chani to eig, i.e. for
    !     process i these are eigenvalues i+1, np+i+1, 2*np+i+1...
    !     Only num=num2/np eigenvalues per process
    !
    num=FLOOR(REAL(num2)/np)
    IF (myid.LT.num2-(num2/np)*np) num=num+1
    ne=0
    DO i=myid+1,num2,np
       ne=ne+1
       eig(ne)=eig2(i)
    ENDDO
    DEALLOCATE(eig2)
    !
    !     Redistribute eigvec from ScaLAPACK distribution to each process
    !     having all eigenvectors corresponding to his eigenvalues as above
    !
    ALLOCATE(t_mpimat::ev)
472
    CALL ev%init(hmat%l_real,hmat%global_size1,hmat%global_size1,hmat%blacsdata%mpi_com,.FALSE.)
Uliana Alekseeva's avatar
Uliana Alekseeva committed
473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489
    CALL ev%copy(hmat,1,1)
    CLASS DEFAULT
      call judft_error("Wrong type (1) in scalapack")
    END SELECT
    CLASS DEFAULT
      call judft_error("Wrong type (2) in scalapack")
    END SELECT

    IF (hmat%l_real) THEN
        DEALLOCATE (tmp2_r)
    ELSE
        DEALLOCATE (tmp2_c)
    ENDIF

#endif
  END SUBROUTINE elpa_diag 
END MODULE m_elpa