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Merge pull request #399 from OrderN/f-proj_ELPA
Implementing ELPA
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| Original file line number | Diff line number | Diff line change |
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| module ELPA_module | ||
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| use datatypes | ||
| use mpi | ||
| !!$ use omp | ||
| use elpa | ||
| use GenComms, ONLY: cq_abort, cq_warn, myid | ||
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| implicit none | ||
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| logical :: flag_elpa_dummy = .false. ! A marker to show ELPA in compilation | ||
| logical :: flag_use_elpa = .false. ! whether we use ELPA or not | ||
| character(len=16) :: elpa_solver = "ELPA1" ! ELPA1 or ELPA2 | ||
| character(len=16) :: elpa_kernel = "GENERIC" | ||
| integer :: elpa_API = 20241105 | ||
| integer :: merow, mecol | ||
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| class(elpa_t), pointer :: elp | ||
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| private | ||
| public :: flag_use_elpa, elpa_solver, elpa_kernel, elpa_API, flag_elpa_dummy | ||
| public :: init_ELPA, end_ELPA, ELPA_zhegv | ||
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| contains | ||
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| subroutine init_ELPA (matrix_size, row_size, col_size, desc, info) | ||
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| implicit none | ||
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| integer, intent(in) :: matrix_size, row_size, col_size | ||
| integer, intent(in) :: desc(9) | ||
| integer, intent(out) :: info | ||
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| integer :: context, block_size_r, block_size_c | ||
| integer :: numrows, numcols, merow, mecol ! numrows= proc_rows, numcols=proc_cols | ||
| character(len=12) :: subname = "init_ELPA: " | ||
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| context = desc(2) | ||
| block_size_r = desc(5) | ||
| block_size_c = desc(6) | ||
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| if( block_size_r /= block_size_c ) then ! restriction for ELPA | ||
| call cq_abort("Diag.BlockSizeR and Diag.BlockSizeC not same !", & | ||
| block_size_r, block_size_c ) | ||
| end if | ||
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| !To get the information of blacs grid | ||
| call blacs_gridinfo( context, numrows, numcols, merow, mecol ) | ||
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| if( mod(numcols,numrows) /= 0 ) then ! restriction for ELPA | ||
| call cq_warn(subname,"Diag.ProcRows is not a factor of Diag.ProcCols !",numrows,numcols) | ||
| end if | ||
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| if( matrix_size <= block_size_r*numrows ) then ! restriction for ELPA | ||
| call cq_abort("Diag.BlockSizeR should be less than or equal to", (matrix_size-1)/numrows ) | ||
| end if | ||
| if( matrix_size <= block_size_c*numcols ) then ! restriction for ELPA | ||
| call cq_abort("Diag.BlockSizeC should be less than or rqual to", (matrix_size-1)/numcols ) | ||
| end if | ||
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| info = elpa_init(elpa_API) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: ELPA API version not supported") | ||
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| elp => elpa_allocate(info) | ||
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| call elp%set( "na", matrix_size, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter na") | ||
| call elp%set( "nev", matrix_size, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter nev") | ||
| call elp%set( "local_nrows", row_size, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter local_nrows") | ||
| call elp%set( "local_ncols", col_size, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter local_ncols") | ||
| call elp%set( "nblk", block_size_r, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter nblk") | ||
| call elp%set( "mpi_comm_parent", MPI_COMM_WORLD, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter mpi_comm_parent") | ||
| call elp%set( "process_row", merow, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter process_row") | ||
| call elp%set( "process_col", mecol, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter process_col") | ||
| call elp%set( "blacs_context", context, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("ELPA_Init: Could not set parameter blacs_cotext") | ||
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| select case( elpa_solver ) | ||
| case("ELPA1") | ||
| call elp%set( "solver", ELPA_SOLVER_1STAGE, info ) ! ELPA1 | ||
| case("ELPA2") | ||
| call elp%set( "solver", ELPA_SOLVER_2STAGE, info ) ! ELPA2 | ||
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| select case( elpa_kernel ) | ||
| case("GENERIC") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_GENERIC, info ) | ||
| case("GENERIC_SIMPLE") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_GENERIC_SIMPLE, info ) | ||
| case("SSE_ASSEMBLY") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_SSE_ASSEMBLY, info ) | ||
| case("SSE_BLOCK1") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_SSE_BLOCK1, info ) | ||
| case("SSE_BLOCK2") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_SSE_BLOCK2, info ) | ||
| case("AVX_BLOCK1") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_AVX_BLOCK1, info ) | ||
| case("AVX_BLOCK2") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_AVX_BLOCK2, info ) | ||
| case("AVX2_BLOCK1") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_AVX2_BLOCK1, info ) | ||
| case("AVX2_BLOCK2") | ||
| call elp%set( "complex_kernel", ELPA_2STAGE_COMPLEX_AVX2_BLOCK2, info ) | ||
| case default | ||
| call cq_abort("Invalid Diag.ELPA2Kernal " // trim(elpa_kernel) ) | ||
| end select | ||
| case default | ||
| call cq_abort("Invalid Diag.ELPASolver " // trim(elpa_solver) ) | ||
| end select | ||
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| !!$ call elp%set( "omp_threads", omp_get_max_threads(), info ) | ||
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| info = elp%setup() | ||
| if( info /= ELPA_OK ) call cq_abort("something wrong in ELPA !") | ||
| end subroutine init_ELPA | ||
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| subroutine end_ELPA( info ) | ||
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| implicit none | ||
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| integer, intent(out) :: info | ||
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| call elpa_deallocate( elp, info ) | ||
| if( info /= ELPA_OK ) call cq_abort("end_ELPA: deallocation error") | ||
| call elpa_uninit( info ) | ||
| if( info /= ELPA_OK ) call cq_abort("end_ELPA: uninit error") | ||
| return | ||
| end subroutine end_ELPA | ||
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| subroutine ELPA_zhegv( mode, matrix_size, row_size, col_size, & | ||
| Hmat, Smat, Wvec, Zmat, info ) | ||
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| implicit none | ||
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| character(len=1), intent(in) :: mode | ||
| integer, intent(in) :: matrix_size, row_size, col_size | ||
| complex(double_cplx), intent(inout) :: Hmat(row_size,col_size) | ||
| complex(double_cplx), intent(inout) :: Smat(row_size,col_size) | ||
| real(double), intent(out) :: Wvec(matrix_size) | ||
| complex(double_cplx), intent(out) :: Zmat(row_size,col_size) | ||
| integer, intent(out) :: info | ||
| integer :: i, j | ||
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| if( mode =='N' ) then | ||
| call elp%generalized_eigenvalues( & | ||
| Hmat, Smat, Wvec, .false., info ) | ||
| end if | ||
| if( mode =='V' ) then | ||
| call elp%generalized_eigenvectors( & | ||
| Hmat, Smat, Wvec, Zmat, .false., info ) | ||
| end if | ||
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| end subroutine ELPA_zhegv | ||
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| end module ELPA_module |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,67 @@ | ||
| module ELPA_module | ||
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| use datatypes | ||
| use mpi | ||
| use GenComms, ONLY: cq_abort, myid | ||
| implicit none | ||
|
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| logical :: flag_elpa_dummy = .true. ! A marker to show no ELPA in compilation | ||
| logical :: flag_use_elpa = .false. ! This should be false for ELPAModuleDummy | ||
| character(len=16) :: elpa_solver = "ELPA1" ! ELPA1 or ELPA2 | ||
| character(len=16) :: elpa_kernel = "GENERIC" | ||
| integer :: elpa_API = 20241105 | ||
| integer :: merow, mecol | ||
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| private | ||
| public :: flag_use_elpa, elpa_solver, elpa_kernel, elpa_API, flag_elpa_dummy | ||
| public :: init_ELPA, end_ELPA, ELPA_zhegv | ||
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| contains | ||
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| subroutine init_ELPA (matrix_size, row_size, col_size, desc, info) | ||
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| implicit none | ||
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| integer, intent(in) :: matrix_size, row_size, col_size | ||
| integer, intent(in) :: desc(9) | ||
| integer, intent(out) :: info | ||
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| if(flag_use_elpa) then | ||
| call cq_abort("init_ELPA: init_ELPA is called though ELPA_module is not compiled") | ||
| else | ||
| call cq_abort("init_ELPA: init_ELPA is called even though use_elpa is false") | ||
| endif | ||
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| return | ||
| end subroutine init_ELPA | ||
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| subroutine end_ELPA( info ) | ||
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| implicit none | ||
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| integer, intent(out) :: info | ||
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| call cq_abort("end_ELPA: end_ELPA should not be called") | ||
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| return | ||
| end subroutine end_ELPA | ||
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| subroutine ELPA_zhegv( mode, matrix_size, row_size, col_size, & | ||
| Hmat, Smat, Wvec, Zmat, info ) | ||
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| implicit none | ||
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| character(len=1), intent(in) :: mode | ||
| integer, intent(in) :: matrix_size, row_size, col_size | ||
| complex(double_cplx), intent(inout) :: Hmat(row_size,col_size) | ||
| complex(double_cplx), intent(inout) :: Smat(row_size,col_size) | ||
| real(double), intent(out) :: Wvec(matrix_size) | ||
| complex(double_cplx), intent(out) :: Zmat(row_size,col_size) | ||
| integer, intent(out) :: info | ||
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| call cq_abort("ELPA_zhev: CONQUEST should be compiled with ELPA") | ||
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| return | ||
| end subroutine ELPA_zhegv | ||
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| end module ELPA_module |
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