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Fortran test determinants and minor changes
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q-posev
parent
c4177465bc
commit
f333c9a20f
153
tests/test_f.f90
153
tests/test_f.f90
@ -55,7 +55,7 @@ subroutine test_write(file_name, back_end)
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integer(trexio_exit_code) :: rc = 1
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integer :: num, basis_shell_num
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integer :: nucleus_num, mo_num, ao_num, basis_shell_num
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integer :: basis_nucleus_index(24)
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double precision :: charge(12)
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@ -65,23 +65,37 @@ subroutine test_write(file_name, back_end)
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character(len=:), allocatable :: label(:)
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! sparse data
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integer(4) :: index_sparse_mo_2e_int_eri(4,100)
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double precision :: value_sparse_mo_2e_int_eri(100)
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integer(4) :: index_sparse_ao_2e_int_eri(4,100)
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double precision :: value_sparse_ao_2e_int_eri(100)
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integer :: i, n_buffers = 5
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integer(8) :: buf_size, offset
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buf_size = 100/n_buffers
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! determinants
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integer*8 :: det_list(6, 50)
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integer*8 :: det_num
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integer :: i, j, n_buffers = 5
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integer(8) :: buf_size_sparse, buf_size_det, offset
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buf_size_sparse = 100/n_buffers
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buf_size_det = 50/n_buffers
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! fill sparse indices and values
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do i = 1, 100
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index_sparse_mo_2e_int_eri(1,i) = 4*i - 3
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index_sparse_mo_2e_int_eri(2,i) = 4*i+1 - 3
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index_sparse_mo_2e_int_eri(3,i) = 4*i+2 - 3
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index_sparse_mo_2e_int_eri(4,i) = 4*i+3 - 3
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value_sparse_mo_2e_int_eri(i) = 3.14 + float(i)
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index_sparse_ao_2e_int_eri(1,i) = 4*i - 3
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index_sparse_ao_2e_int_eri(2,i) = 4*i+1 - 3
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index_sparse_ao_2e_int_eri(3,i) = 4*i+2 - 3
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index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3
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value_sparse_ao_2e_int_eri(i) = 3.14 + float(i)
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enddo
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! fill determinant list
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do i = 1, 50
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do j = 1, 6
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det_list(j,i) = 6*i+(j-1) - 5
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enddo
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enddo
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! parameters to be written
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num = 12
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nucleus_num = 12
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charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
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coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
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-1.20594314d0, 0.69625160d0 , 0.00000000d0 , &
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@ -97,6 +111,10 @@ subroutine test_write(file_name, back_end)
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0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
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shape(coord) )
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! the first dimension of det_list (6) corresponds to mo_num=150; adapt the former if the latter is changed
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mo_num = 150
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ao_num = 1000
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basis_shell_num = 24
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basis_nucleus_index = (/ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 /)
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@ -118,10 +136,13 @@ subroutine test_write(file_name, back_end)
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rc = trexio_has_nucleus_charge(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2')
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rc = trexio_has_mo_2e_int_eri(trex_file)
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rc = trexio_has_ao_2e_int_eri(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3')
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rc = trexio_write_nucleus_num(trex_file, num)
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rc = trexio_has_determinant_list(trex_file)
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call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 4')
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rc = trexio_write_nucleus_num(trex_file, nucleus_num)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM')
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rc = trexio_write_nucleus_charge(trex_file, charge)
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@ -144,19 +165,33 @@ subroutine test_write(file_name, back_end)
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rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX')
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! write mo_num which will be used to determine the optimal size of int indices
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! write ao_num which will be used to determine the optimal size of int indices
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if (trexio_has_ao_num(trex_file) == TREXIO_HAS_NOT) then
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rc = trexio_write_ao_num(trex_file, ao_num)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE AO NUM')
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endif
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! write mo_num which will be used to determine the optimal size of the determinants bit fields
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if (trexio_has_mo_num(trex_file) == TREXIO_HAS_NOT) then
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rc = trexio_write_mo_num(trex_file, 1000)
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rc = trexio_write_mo_num(trex_file, mo_num)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM')
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endif
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offset = 0
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do i = 1,n_buffers
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rc = trexio_write_mo_2e_int_eri(trex_file, offset, buf_size, &
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index_sparse_mo_2e_int_eri(1,offset+1), &
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value_sparse_mo_2e_int_eri(offset+1))
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rc = trexio_write_ao_2e_int_eri(trex_file, offset, buf_size_sparse, &
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index_sparse_ao_2e_int_eri(1,offset+1), &
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value_sparse_ao_2e_int_eri(offset+1))
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE')
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offset = offset + buf_size
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offset = offset + buf_size_sparse
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enddo
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offset = 0
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do i = 1,n_buffers
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rc = trexio_write_determinant_list(trex_file, offset, buf_size_det, &
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det_list(1,offset+1))
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE DET LIST')
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offset = offset + buf_size_det
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enddo
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rc = trexio_has_nucleus_num(trex_file)
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@ -165,9 +200,12 @@ subroutine test_write(file_name, back_end)
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rc = trexio_has_nucleus_coord(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 2')
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rc = trexio_has_mo_2e_int_eri(trex_file)
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rc = trexio_has_ao_2e_int_eri(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 3')
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rc = trexio_has_determinant_list(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 4')
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rc = trexio_close(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE')
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@ -203,8 +241,8 @@ subroutine test_read(file_name, back_end)
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character(len=32) :: sym_str
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! sparse data
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integer(4) :: index_sparse_mo_2e_int_eri(4,20)
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double precision :: value_sparse_mo_2e_int_eri(20)
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integer(4) :: index_sparse_ao_2e_int_eri(4,20)
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double precision :: value_sparse_ao_2e_int_eri(20)
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integer(8) :: read_buf_size = 10
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integer(8) :: read_buf_size_save = 10
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integer(8) :: offset_read = 40
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@ -213,13 +251,22 @@ subroutine test_read(file_name, back_end)
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integer(8) :: offset_data_eof = 1
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integer(8) :: size_toread = 0
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! determinant data
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integer*8 :: det_list(6,50)
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integer*8 :: read_buf_det_size = 20
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integer*8 :: offset_det_read = 10
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integer*8 :: offset_det_data_read = 5
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integer*8 :: determinant_num
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character*(128) :: str
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num = 12
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basis_shell_num = 24
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index_sparse_mo_2e_int_eri = 0
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value_sparse_mo_2e_int_eri = 0.0d0
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index_sparse_ao_2e_int_eri = 0
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value_sparse_ao_2e_int_eri = 0.0d0
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det_list = 0_8
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! ================= START OF TEST ===================== !
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@ -289,15 +336,15 @@ subroutine test_read(file_name, back_end)
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endif
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rc = trexio_read_mo_2e_int_eri(trex_file, offset_read, read_buf_size, &
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index_sparse_mo_2e_int_eri(1, offset_data_read + 1), &
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value_sparse_mo_2e_int_eri(offset_data_read + 1))
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rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, &
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index_sparse_ao_2e_int_eri(1, offset_data_read + 1), &
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value_sparse_ao_2e_int_eri(offset_data_read + 1))
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!do i = 1,20
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! write(*,*) index_sparse_mo_2e_int_eri(1,i)
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! write(*,*) index_sparse_ao_2e_int_eri(1,i)
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!enddo
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (index_sparse_mo_2e_int_eri(1, 1) == 0 .and. &
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index_sparse_mo_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then
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if (index_sparse_ao_2e_int_eri(1, 1) == 0 .and. &
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index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then
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write(*,*) 'SUCCESS READ SPARSE DATA'
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else
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print *, 'FAILURE SPARSE DATA CHECK'
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@ -307,17 +354,17 @@ subroutine test_read(file_name, back_end)
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! attempt to read reaching EOF: should return TREXIO_END and
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! NOT increment the existing values in the buffer (only upd with what has been read)
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rc = trexio_read_mo_2e_int_eri(trex_file, offset_eof, read_buf_size, &
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index_sparse_mo_2e_int_eri(1, offset_data_eof + 1), &
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value_sparse_mo_2e_int_eri(offset_data_eof + 1))
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rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, &
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index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), &
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value_sparse_ao_2e_int_eri(offset_data_eof + 1))
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!do i = 1,20
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! write(*,*) index_sparse_mo_2e_int_eri(1,i)
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! write(*,*) index_sparse_ao_2e_int_eri(1,i)
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!enddo
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call trexio_assert(rc, TREXIO_END)
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if (read_buf_size == 3 .and. &
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index_sparse_mo_2e_int_eri(1, 1) == 0 .and. &
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index_sparse_mo_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. &
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index_sparse_mo_2e_int_eri(1, offset_data_eof + 1) == offset_eof*4 + 1) then
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index_sparse_ao_2e_int_eri(1, 1) == 0 .and. &
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index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. &
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index_sparse_ao_2e_int_eri(1, offset_data_eof + 1) == offset_eof*4 + 1) then
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write(*,*) 'SUCCESS READ SPARSE DATA EOF'
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read_buf_size = read_buf_size_save
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else
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@ -325,7 +372,8 @@ subroutine test_read(file_name, back_end)
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call exit(-1)
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endif
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rc = trexio_read_mo_2e_int_eri_size(trex_file, size_toread)
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! read the size (number of integrals) of the sparse dataset
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rc = trexio_read_ao_2e_int_eri_size(trex_file, size_toread)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (size_toread == 100) then
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write(*,*) 'SUCCESS READ SPARSE SIZE'
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@ -334,7 +382,32 @@ subroutine test_read(file_name, back_end)
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call exit(-1)
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endif
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! read a chunk of determinants
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rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, &
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det_list(1, offset_det_data_read + 1))
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!do i = 1,50
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! write(*,*) det_list(1,i)
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!enddo
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (det_list(1, 1) == 0 .and. &
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det_list(1, offset_det_data_read + 1) == offset_det_read*6 + 1) then
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write(*,*) 'SUCCESS READ DET LIST'
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else
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print *, 'FAILURE DET LIST CHECK'
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call exit(-1)
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endif
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! read the total number of stored determinants
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rc = trexio_read_determinant_num_64(trex_file, determinant_num)
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call trexio_assert(rc, TREXIO_SUCCESS)
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if (determinant_num == 50_8) then
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write(*,*) 'SUCCESS READ DET NUM'
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else
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print *, 'FAILURE DET NUM CHECK'
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call exit(-1)
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endif
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! close the file
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rc = trexio_close(trex_file)
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call trexio_assert(rc, TREXIO_SUCCESS)
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@ -365,7 +438,7 @@ subroutine test_read_void(file_name, back_end)
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call trexio_assert(rc, TREXIO_OPEN_ERROR)
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call trexio_string_of_error(rc, str)
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print *, trim(str)
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print *, 'Test error message: ', trim(str)
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! ================= END OF TEST ===================== !
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