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Fortran test determinants and minor changes

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q-posev 2022-04-12 16:36:04 +02:00
parent c4177465bc
commit f333c9a20f
1 changed files with 113 additions and 40 deletions
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153
tests/test_f.f90
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@ -55,7 +55,7 @@ subroutine test_write(file_name, back_end)
integer(trexio_exit_code) :: rc = 1 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) integer :: basis_nucleus_index(24)
double precision :: charge(12) double precision :: charge(12)
@ -65,23 +65,37 @@ 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(4,100) integer(4) :: index_sparse_ao_2e_int_eri(4,100)
double precision :: value_sparse_mo_2e_int_eri(100) double precision :: value_sparse_ao_2e_int_eri(100)
integer :: i, n_buffers = 5 ! determinants
integer(8) :: buf_size, offset integer*8 :: det_list(6, 50)
buf_size = 100/n_buffers 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 do i = 1, 100
index_sparse_mo_2e_int_eri(1,i) = 4*i - 3 index_sparse_ao_2e_int_eri(1,i) = 4*i - 3
index_sparse_mo_2e_int_eri(2,i) = 4*i+1 - 3 index_sparse_ao_2e_int_eri(2,i) = 4*i+1 - 3
index_sparse_mo_2e_int_eri(3,i) = 4*i+2 - 3 index_sparse_ao_2e_int_eri(3,i) = 4*i+2 - 3
index_sparse_mo_2e_int_eri(4,i) = 4*i+3 - 3 index_sparse_ao_2e_int_eri(4,i) = 4*i+3 - 3
value_sparse_mo_2e_int_eri(i) = 3.14 + float(i) 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 enddo
! parameters to be written ! parameters to be written
num = 12 nucleus_num = 12
charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /) charge = (/ 6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1. /)
coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , & coord = reshape( (/ 0.00000000d0, 1.39250319d0 , 0.00000000d0 , &
-1.20594314d0, 0.69625160d0 , 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 /), & 0.00000000d0, 2.47304151d0 , 0.00000000d0 /), &
shape(coord) ) 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_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 /) 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) rc = trexio_has_nucleus_charge(trex_file)
call trexio_assert(rc, TREXIO_HAS_NOT, 'SUCCESS HAS NOT 2') 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') 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') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE NUM')
rc = trexio_write_nucleus_charge(trex_file, charge) 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) rc = trexio_write_basis_nucleus_index(trex_file, basis_nucleus_index)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE 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 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') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS WRITE MO NUM')
endif endif
offset = 0 offset = 0
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_ao_2e_int_eri(trex_file, offset, buf_size_sparse, &
index_sparse_mo_2e_int_eri(1,offset+1), & index_sparse_ao_2e_int_eri(1,offset+1), &
value_sparse_mo_2e_int_eri(offset+1)) value_sparse_ao_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_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 enddo
rc = trexio_has_nucleus_num(trex_file) 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) rc = trexio_has_nucleus_coord(trex_file)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS HAS 2') 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') 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) rc = trexio_close(trex_file)
call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE') call trexio_assert(rc, TREXIO_SUCCESS, 'SUCCESS CLOSE')
@ -203,8 +241,8 @@ 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(4,20) integer(4) :: index_sparse_ao_2e_int_eri(4,20)
double precision :: value_sparse_mo_2e_int_eri(20) double precision :: value_sparse_ao_2e_int_eri(20)
integer(8) :: read_buf_size = 10 integer(8) :: read_buf_size = 10
integer(8) :: read_buf_size_save = 10 integer(8) :: read_buf_size_save = 10
integer(8) :: offset_read = 40 integer(8) :: offset_read = 40
@ -213,13 +251,22 @@ subroutine test_read(file_name, back_end)
integer(8) :: offset_data_eof = 1 integer(8) :: offset_data_eof = 1
integer(8) :: size_toread = 0 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 character*(128) :: str
num = 12 num = 12
basis_shell_num = 24 basis_shell_num = 24
index_sparse_mo_2e_int_eri = 0 index_sparse_ao_2e_int_eri = 0
value_sparse_mo_2e_int_eri = 0.0d0 value_sparse_ao_2e_int_eri = 0.0d0
det_list = 0_8
! ================= START OF TEST ===================== ! ! ================= START OF TEST ===================== !
@ -289,15 +336,15 @@ subroutine test_read(file_name, back_end)
endif endif
rc = trexio_read_mo_2e_int_eri(trex_file, offset_read, read_buf_size, & rc = trexio_read_ao_2e_int_eri(trex_file, offset_read, read_buf_size, &
index_sparse_mo_2e_int_eri(1, offset_data_read + 1), & index_sparse_ao_2e_int_eri(1, offset_data_read + 1), &
value_sparse_mo_2e_int_eri(offset_data_read + 1)) value_sparse_ao_2e_int_eri(offset_data_read + 1))
!do i = 1,20 !do i = 1,20
! write(*,*) index_sparse_mo_2e_int_eri(1,i) ! write(*,*) index_sparse_ao_2e_int_eri(1,i)
!enddo !enddo
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
if (index_sparse_mo_2e_int_eri(1, 1) == 0 .and. & if (index_sparse_ao_2e_int_eri(1, 1) == 0 .and. &
index_sparse_mo_2e_int_eri(1, offset_data_read + 1) == offset_read*4 + 1) then index_sparse_ao_2e_int_eri(1, offset_data_read + 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'
@ -307,17 +354,17 @@ subroutine test_read(file_name, back_end)
! attempt to read reaching EOF: should return TREXIO_END and ! 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) ! 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, & rc = trexio_read_ao_2e_int_eri(trex_file, offset_eof, read_buf_size, &
index_sparse_mo_2e_int_eri(1, offset_data_eof + 1), & index_sparse_ao_2e_int_eri(1, offset_data_eof + 1), &
value_sparse_mo_2e_int_eri(offset_data_eof + 1)) value_sparse_ao_2e_int_eri(offset_data_eof + 1))
!do i = 1,20 !do i = 1,20
! write(*,*) index_sparse_mo_2e_int_eri(1,i) ! write(*,*) index_sparse_ao_2e_int_eri(1,i)
!enddo !enddo
call trexio_assert(rc, TREXIO_END) call trexio_assert(rc, TREXIO_END)
if (read_buf_size == 3 .and. & if (read_buf_size == 3 .and. &
index_sparse_mo_2e_int_eri(1, 1) == 0 .and. & index_sparse_ao_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_ao_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, offset_data_eof + 1) == offset_eof*4 + 1) then
write(*,*) 'SUCCESS READ SPARSE DATA EOF' write(*,*) 'SUCCESS READ SPARSE DATA EOF'
read_buf_size = read_buf_size_save read_buf_size = read_buf_size_save
else else
@ -325,7 +372,8 @@ subroutine test_read(file_name, back_end)
call exit(-1) call exit(-1)
endif 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) call trexio_assert(rc, TREXIO_SUCCESS)
if (size_toread == 100) then if (size_toread == 100) then
write(*,*) 'SUCCESS READ SPARSE SIZE' write(*,*) 'SUCCESS READ SPARSE SIZE'
@ -334,7 +382,32 @@ subroutine test_read(file_name, back_end)
call exit(-1) call exit(-1)
endif 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) rc = trexio_close(trex_file)
call trexio_assert(rc, TREXIO_SUCCESS) 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_assert(rc, TREXIO_OPEN_ERROR)
call trexio_string_of_error(rc, str) call trexio_string_of_error(rc, str)
print *, trim(str) print *, 'Test error message: ', trim(str)
! ================= END OF TEST ===================== ! ! ================= END OF TEST ===================== !