diff --git a/tests/test_f.f90 b/tests/test_f.f90 index 421ed0b..db550ed 100644 --- a/tests/test_f.f90 +++ b/tests/test_f.f90 @@ -55,7 +55,7 @@ subroutine test_write(file_name, back_end) integer(trexio_exit_code) :: rc = 1 - integer :: num, basis_shell_num + integer :: nucleus_num, mo_num, ao_num, basis_shell_num integer :: basis_nucleus_index(24) double precision :: charge(12) @@ -65,23 +65,37 @@ subroutine test_write(file_name, back_end) character(len=:), allocatable :: label(:) ! sparse data - integer(4) :: index_sparse_mo_2e_int_eri(4,100) - double precision :: value_sparse_mo_2e_int_eri(100) + integer(4) :: index_sparse_ao_2e_int_eri(4,100) + double precision :: value_sparse_ao_2e_int_eri(100) - integer :: i, n_buffers = 5 - integer(8) :: buf_size, offset - buf_size = 100/n_buffers + ! determinants + integer*8 :: det_list(6, 50) + integer*8 :: det_num + integer :: i, j, n_buffers = 5 + integer(8) :: buf_size_sparse, buf_size_det, offset + + buf_size_sparse = 100/n_buffers + buf_size_det = 50/n_buffers + + ! fill sparse indices and values do i = 1, 100 - index_sparse_mo_2e_int_eri(1,i) = 4*i - 3 - index_sparse_mo_2e_int_eri(2,i) = 4*i+1 - 3 - index_sparse_mo_2e_int_eri(3,i) = 4*i+2 - 3 - index_sparse_mo_2e_int_eri(4,i) = 4*i+3 - 3 - value_sparse_mo_2e_int_eri(i) = 3.14 + float(i) + index_sparse_ao_2e_int_eri(1,i) = 4*i - 3 + index_sparse_ao_2e_int_eri(2,i) = 4*i+1 - 3 + index_sparse_ao_2e_int_eri(3,i) = 4*i+2 - 3 + index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3 + value_sparse_ao_2e_int_eri(i) = 3.14 + float(i) + enddo + + ! fill determinant list + do i = 1, 50 + do j = 1, 6 + det_list(j,i) = 6*i+(j-1) - 5 + enddo enddo ! parameters to be written - num = 12 + nucleus_num = 12 charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /) coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , & -1.20594314d0, 0.69625160d0 , 0.00000000d0 , & @@ -97,6 +111,10 @@ subroutine test_write(file_name, back_end) 0.00000000d0, 2.47304151d0 , 0.00000000d0 /), & shape(coord) ) + ! the first dimension of det_list (6) corresponds to mo_num=150; adapt the former if the latter is changed + mo_num = 150 + ao_num = 1000 + basis_shell_num = 24 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 /) @@ -118,10 +136,13 @@ subroutine test_write(file_name, back_end) rc = trexio_has_nucleus_charge(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2') - rc = trexio_has_mo_2e_int_eri(trex_file) + rc = trexio_has_ao_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 3') - rc = trexio_write_nucleus_num(trex_file, num) + rc = trexio_has_determinant_list(trex_file) + call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 4') + + rc = trexio_write_nucleus_num(trex_file, nucleus_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM') rc = trexio_write_nucleus_charge(trex_file, charge) @@ -144,19 +165,33 @@ subroutine test_write(file_name, back_end) rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE INDEX') - ! write mo_num which will be used to determine the optimal size of int indices + ! write ao_num which will be used to determine the optimal size of int indices + if (trexio_has_ao_num(trex_file) == TREXIO_HAS_NOT) then + rc = trexio_write_ao_num(trex_file, ao_num) + call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE AO NUM') + endif + ! write mo_num which will be used to determine the optimal size of the determinants bit fields if (trexio_has_mo_num(trex_file) == TREXIO_HAS_NOT) then - rc = trexio_write_mo_num(trex_file, 1000) + rc = trexio_write_mo_num(trex_file, mo_num) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM') endif + offset = 0 do i = 1,n_buffers - rc = trexio_write_mo_2e_int_eri(trex_file, offset, buf_size, & - index_sparse_mo_2e_int_eri(1,offset+1), & - value_sparse_mo_2e_int_eri(offset+1)) + rc = trexio_write_ao_2e_int_eri(trex_file, offset, buf_size_sparse, & + index_sparse_ao_2e_int_eri(1,offset+1), & + value_sparse_ao_2e_int_eri(offset+1)) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE SPARSE') - offset = offset + buf_size + offset = offset + buf_size_sparse + enddo + + offset = 0 + do i = 1,n_buffers + rc = trexio_write_determinant_list(trex_file, offset, buf_size_det, & + det_list(1,offset+1)) + call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE DET LIST') + offset = offset + buf_size_det enddo rc = trexio_has_nucleus_num(trex_file) @@ -165,9 +200,12 @@ subroutine test_write(file_name, back_end) rc = trexio_has_nucleus_coord(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 2') - rc = trexio_has_mo_2e_int_eri(trex_file) + rc = trexio_has_ao_2e_int_eri(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 3') + rc = trexio_has_determinant_list(trex_file) + call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 4') + rc = trexio_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE') @@ -203,8 +241,8 @@ subroutine test_read(file_name, back_end) character(len=32) :: sym_str ! sparse data - integer(4) :: index_sparse_mo_2e_int_eri(4,20) - double precision :: value_sparse_mo_2e_int_eri(20) + integer(4) :: index_sparse_ao_2e_int_eri(4,20) + double precision :: value_sparse_ao_2e_int_eri(20) integer(8) :: read_buf_size = 10 integer(8) :: read_buf_size_save = 10 integer(8) :: offset_read = 40 @@ -213,13 +251,22 @@ subroutine test_read(file_name, back_end) integer(8) :: offset_data_eof = 1 integer(8) :: size_toread = 0 + ! determinant data + integer*8 :: det_list(6,50) + integer*8 :: read_buf_det_size = 20 + integer*8 :: offset_det_read = 10 + integer*8 :: offset_det_data_read = 5 + integer*8 :: determinant_num + character*(128) :: str num = 12 basis_shell_num = 24 - index_sparse_mo_2e_int_eri = 0 - value_sparse_mo_2e_int_eri = 0.0d0 + index_sparse_ao_2e_int_eri = 0 + value_sparse_ao_2e_int_eri = 0.0d0 + + det_list = 0_8 ! ================= START OF TEST ===================== ! @@ -289,15 +336,15 @@ subroutine test_read(file_name, back_end) endif - rc = trexio_read_mo_2e_int_eri(trex_file, offset_read, read_buf_size, & - index_sparse_mo_2e_int_eri(1, offset_data_read + 1), & - value_sparse_mo_2e_int_eri(offset_data_read + 1)) + rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, & + index_sparse_ao_2e_int_eri(1, offset_data_read + 1), & + value_sparse_ao_2e_int_eri(offset_data_read + 1)) !do i = 1,20 - ! write(*,*) index_sparse_mo_2e_int_eri(1,i) + ! write(*,*) index_sparse_ao_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_SUCCESS) - if (index_sparse_mo_2e_int_eri(1, 1) == 0 .and. & - index_sparse_mo_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then + if (index_sparse_ao_2e_int_eri(1, 1) == 0 .and. & + index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then write(*,*) 'SUCCESS READ SPARSE DATA' else print *, 'FAILURE SPARSE DATA CHECK' @@ -307,17 +354,17 @@ subroutine test_read(file_name, back_end) ! attempt to read reaching EOF: should return TREXIO_END and ! NOT increment the existing values in the buffer (only upd with what has been read) - rc = trexio_read_mo_2e_int_eri(trex_file, offset_eof, read_buf_size, & - index_sparse_mo_2e_int_eri(1, offset_data_eof + 1), & - value_sparse_mo_2e_int_eri(offset_data_eof + 1)) + rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, & + index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), & + value_sparse_ao_2e_int_eri(offset_data_eof + 1)) !do i = 1,20 - ! write(*,*) index_sparse_mo_2e_int_eri(1,i) + ! write(*,*) index_sparse_ao_2e_int_eri(1,i) !enddo call trexio_assert(rc, TREXIO_END) if (read_buf_size == 3 .and. & - index_sparse_mo_2e_int_eri(1, 1) == 0 .and. & - index_sparse_mo_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. & - index_sparse_mo_2e_int_eri(1, offset_data_eof + 1) == offset_eof*4 + 1) then + index_sparse_ao_2e_int_eri(1, 1) == 0 .and. & + index_sparse_ao_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1 .and. & + index_sparse_ao_2e_int_eri(1, offset_data_eof + 1) == offset_eof*4 + 1) then write(*,*) 'SUCCESS READ SPARSE DATA EOF' read_buf_size = read_buf_size_save else @@ -325,7 +372,8 @@ subroutine test_read(file_name, back_end) call exit(-1) endif - rc = trexio_read_mo_2e_int_eri_size(trex_file, size_toread) + ! read the size (number of integrals) of the sparse dataset + rc = trexio_read_ao_2e_int_eri_size(trex_file, size_toread) call trexio_assert(rc, TREXIO_SUCCESS) if (size_toread == 100) then write(*,*) 'SUCCESS READ SPARSE SIZE' @@ -334,7 +382,32 @@ subroutine test_read(file_name, back_end) call exit(-1) endif + ! read a chunk of determinants + rc = trexio_read_determinant_list(trex_file, offset_det_read, read_buf_det_size, & + det_list(1, offset_det_data_read + 1)) + !do i = 1,50 + ! write(*,*) det_list(1,i) + !enddo + call trexio_assert(rc, TREXIO_SUCCESS) + if (det_list(1, 1) == 0 .and. & + det_list(1, offset_det_data_read + 1) == offset_det_read*6 + 1) then + write(*,*) 'SUCCESS READ DET LIST' + else + print *, 'FAILURE DET LIST CHECK' + call exit(-1) + endif + ! read the total number of stored determinants + rc = trexio_read_determinant_num_64(trex_file, determinant_num) + call trexio_assert(rc, TREXIO_SUCCESS) + if (determinant_num == 50_8) then + write(*,*) 'SUCCESS READ DET NUM' + else + print *, 'FAILURE DET NUM CHECK' + call exit(-1) + endif + + ! close the file rc = trexio_close(trex_file) call trexio_assert(rc, TREXIO_SUCCESS) @@ -365,7 +438,7 @@ subroutine test_read_void(file_name, back_end) call trexio_assert(rc, TREXIO_OPEN_ERROR) call trexio_string_of_error(rc, str) - print *, trim(str) + print *, 'Test error message: ', trim(str) ! ================= END OF TEST ===================== !