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adapt Fortran test to proper indices for sparse data

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q-posev 2021-12-07 14:43:42 +01:00
parent bf5c651220
commit 46a381550e
1 changed files with 9 additions and 9 deletions
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18
tests/test_f.f90
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@ -62,7 +62,7 @@ subroutine test_write(file_name, back_end)
character(len=:), allocatable :: label(:) character(len=:), allocatable :: label(:)
! sparse data ! sparse data
integer(4) :: index_sparse_mo_2e_int_eri(400) integer(4) :: index_sparse_mo_2e_int_eri(4,100)
double precision :: value_sparse_mo_2e_int_eri(100) double precision :: value_sparse_mo_2e_int_eri(100)
integer :: i, n_buffers = 5 integer :: i, n_buffers = 5
@ -70,10 +70,10 @@ subroutine test_write(file_name, back_end)
buf_size = 100/n_buffers buf_size = 100/n_buffers
do i = 1, 100 do i = 1, 100
index_sparse_mo_2e_int_eri(4*i-3) = 4*i - 3 index_sparse_mo_2e_int_eri(1,i) = 4*i - 3
index_sparse_mo_2e_int_eri(4*i+1-3) = 4*i+1 - 3 index_sparse_mo_2e_int_eri(2,i) = 4*i+1 - 3
index_sparse_mo_2e_int_eri(4*i+2-3) = 4*i+2 - 3 index_sparse_mo_2e_int_eri(3,i) = 4*i+2 - 3
index_sparse_mo_2e_int_eri(4*i+3-3) = 4*i+3 - 3 index_sparse_mo_2e_int_eri(4,i) = 4*i+3 - 3
value_sparse_mo_2e_int_eri(i) = 3.14 + float(i) value_sparse_mo_2e_int_eri(i) = 3.14 + float(i)
enddo enddo
@ -140,7 +140,7 @@ subroutine test_write(file_name, back_end)
do i = 1, n_buffers do i = 1, n_buffers
rc = trexio_write_mo_2e_int_eri(trex_file, offset, buf_size, & rc = trexio_write_mo_2e_int_eri(trex_file, offset, buf_size, &
index_sparse_mo_2e_int_eri(4*offset+1), & index_sparse_mo_2e_int_eri(1,offset+1), &
value_sparse_mo_2e_int_eri(offset+1)) value_sparse_mo_2e_int_eri(offset+1))
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE')
offset = offset + buf_size offset = offset + buf_size
@ -190,7 +190,7 @@ subroutine test_read(file_name, back_end)
character(len=32) :: sym_str character(len=32) :: sym_str
! sparse data ! sparse data
integer(4) :: index_sparse_mo_2e_int_eri(80) integer(4) :: index_sparse_mo_2e_int_eri(4,20)
double precision :: value_sparse_mo_2e_int_eri(20) double precision :: value_sparse_mo_2e_int_eri(20)
integer(8) :: read_buf_size = 10 integer(8) :: read_buf_size = 10
integer(8) :: offset_read = 40 integer(8) :: offset_read = 40
@ -270,10 +270,10 @@ subroutine test_read(file_name, back_end)
rc = trexio_read_mo_2e_int_eri(trex_file, offset_read, read_buf_size, & rc = trexio_read_mo_2e_int_eri(trex_file, offset_read, read_buf_size, &
index_sparse_mo_2e_int_eri(4*5+1), & index_sparse_mo_2e_int_eri(1,5+1), &
value_sparse_mo_2e_int_eri(5+1)) value_sparse_mo_2e_int_eri(5+1))
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
if (index_sparse_mo_2e_int_eri(1) == 0 .and. index_sparse_mo_2e_int_eri(5*4+1) == offset_read*4+1) then if (index_sparse_mo_2e_int_eri(1,1) == 0 .and. index_sparse_mo_2e_int_eri(1,5+1) == offset_read*4+1) then
write(*,*) 'SUCCESS READ SPARSE DATA' write(*,*) 'SUCCESS READ SPARSE DATA'
else else
print *, 'FAILURE SPARSE DATA CHECK' print *, 'FAILURE SPARSE DATA CHECK'