diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 6b24da9..ef47fcf 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -11,13 +11,17 @@ program export_trexio print *, 'TREXIO file : '//trim(trexio_filename) print *, '' + call system('rm -rf '//trim(trexio_filename)//'.bak') + call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak') +! call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak) if (backend == 0) then - f = trexio_open(trexio_filename, 'w', TREXIO_HDF5) + f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc) else if (backend == 1) then - f = trexio_open(trexio_filename, 'w', TREXIO_TEXT) + f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc) endif if (f == 0) then print *, 'Unable to open TREXIO file for writing' + print *, 'rc = ', rc stop -1 endif diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 deleted file mode 100644 index 42153e6..0000000 --- a/devel/trexio/trexio_f.f90 +++ /dev/null @@ -1,3232 +0,0 @@ -module trexio - - use, intrinsic :: iso_c_binding - implicit none - - integer, parameter :: trexio_exit_code = 4 - integer, parameter :: trexio_backend = 4 - - integer(trexio_backend), parameter :: TREXIO_HDF5 = 0 - integer(trexio_backend), parameter :: TREXIO_TEXT = 1 -! integer(trexio_backend), parameter :: TREXIO_JSON = 2 - integer(trexio_backend), parameter :: TREXIO_INVALID_BACK_END = 2 - - character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line - -integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1 -integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5 -integer(trexio_exit_code), parameter :: TREXIO_END = 6 -integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7 -integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9 -integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 -integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 -integer(trexio_exit_code), parameter :: TREXIO_NUM_ALREADY_EXISTS = 13 -integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14 -integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15 -integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16 -integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17 -integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18 -integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19 -integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20 -integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21 -integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 - -interface - subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') - use, intrinsic :: iso_c_binding - import - integer (trexio_exit_code), intent(in), value :: error - character, intent(out) :: string(128) - end subroutine trexio_string_of_error -end interface - -interface - integer(8) function trexio_open_c (filename, mode, backend) bind(C, name="trexio_open") - use, intrinsic :: iso_c_binding - import - character(kind=c_char), dimension(*) :: filename - character, intent(in), value :: mode - integer(trexio_backend), intent(in), value :: backend - end function trexio_open_c -end interface - -interface - integer function trexio_set_one_based(trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_set_one_based -end interface - -interface - integer function trexio_close (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_close -end interface -interface - integer function trexio_has_metadata_description (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_description -end interface -interface - integer function trexio_has_nucleus_point_group (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_point_group -end interface -interface - integer function trexio_has_basis_type (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_type -end interface -interface - integer function trexio_has_mo_type (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_type -end interface -interface - integer function trexio_has_nucleus_charge (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_charge -end interface -interface - integer function trexio_has_nucleus_coord (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_coord -end interface -interface - integer function trexio_has_ecp_lmax_plus_1 (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_lmax_plus_1 -end interface -interface - integer function trexio_has_ecp_z_core (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_z_core -end interface -interface - integer function trexio_has_ecp_local_n (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_n -end interface -interface - integer function trexio_has_ecp_local_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_exponent -end interface -interface - integer function trexio_has_ecp_local_coef (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_coef -end interface -interface - integer function trexio_has_ecp_local_power (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_power -end interface -interface - integer function trexio_has_ecp_non_local_n (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_n -end interface -interface - integer function trexio_has_ecp_non_local_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_exponent -end interface -interface - integer function trexio_has_ecp_non_local_coef (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_coef -end interface -interface - integer function trexio_has_ecp_non_local_power (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_power -end interface -interface - integer function trexio_has_basis_nucleus_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_nucleus_index -end interface -interface - integer function trexio_has_basis_nucleus_shell_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_nucleus_shell_num -end interface -interface - integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_ang_mom -end interface -interface - integer function trexio_has_basis_shell_prim_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_prim_num -end interface -interface - integer function trexio_has_basis_shell_factor (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_factor -end interface -interface - integer function trexio_has_basis_shell_prim_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_shell_prim_index -end interface -interface - integer function trexio_has_basis_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_exponent -end interface -interface - integer function trexio_has_basis_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_coefficient -end interface -interface - integer function trexio_has_basis_prim_factor (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_prim_factor -end interface -interface - integer function trexio_has_ao_shell (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_shell -end interface -interface - integer function trexio_has_ao_normalization (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_normalization -end interface -interface - integer function trexio_has_ao_1e_int_overlap (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_overlap -end interface -interface - integer function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_kinetic -end interface -interface - integer function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_potential_n_e -end interface -interface - integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_local -end interface -interface - integer function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_non_local -end interface -interface - integer function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_core_hamiltonian -end interface -interface - integer function trexio_has_ao_2e_int_eri (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_2e_int_eri -end interface -interface - integer function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_2e_int_eri_lr -end interface -interface - integer function trexio_has_mo_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_coefficient -end interface -interface - integer function trexio_has_mo_occupation (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_occupation -end interface -interface - integer function trexio_has_mo_1e_int_overlap (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_overlap -end interface -interface - integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_kinetic -end interface -interface - integer function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_potential_n_e -end interface -interface - integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_local -end interface -interface - integer function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_non_local -end interface -interface - integer function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_core_hamiltonian -end interface -interface - integer function trexio_has_mo_2e_int_eri (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_2e_int_eri -end interface -interface - integer function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_2e_int_eri_lr -end interface -interface - integer function trexio_has_metadata_code (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_code -end interface -interface - integer function trexio_has_metadata_author (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_author -end interface -interface - integer function trexio_has_nucleus_label (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_label -end interface -interface - integer function trexio_has_mo_class (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_class -end interface -interface - integer function trexio_has_mo_symmetry (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_symmetry -end interface -interface - integer function trexio_has_metadata_code_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_code_num -end interface -interface - integer function trexio_has_metadata_author_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_metadata_author_num -end interface -interface - integer function trexio_has_electron_up_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_electron_up_num -end interface -interface - integer function trexio_has_electron_dn_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_electron_dn_num -end interface -interface - integer function trexio_has_nucleus_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_nucleus_num -end interface -interface - integer function trexio_has_ecp_local_num_n_max (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_local_num_n_max -end interface -interface - integer function trexio_has_ecp_non_local_num_n_max (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ecp_non_local_num_n_max -end interface -interface - integer function trexio_has_basis_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_num -end interface -interface - integer function trexio_has_basis_prim_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_basis_prim_num -end interface -interface - integer function trexio_has_ao_cartesian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_cartesian -end interface -interface - integer function trexio_has_ao_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_ao_num -end interface -interface - integer function trexio_has_mo_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - end function trexio_has_mo_num -end interface -interface - integer function trexio_read_metadata_description_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_metadata_description") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_description_c -end interface -interface - integer function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_nucleus_point_group") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_nucleus_point_group_c -end interface -interface - integer function trexio_read_basis_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_basis_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_basis_type_c -end interface -interface - integer function trexio_read_mo_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_mo_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_mo_type_c -end interface -interface - integer function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_nucleus_charge_32 -end interface -interface - integer function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_nucleus_coord_32 -end interface -interface - integer function trexio_read_ecp_lmax_plus_1_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_lmax_plus_1_32 -end interface -interface - integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ecp_z_core_32 -end interface -interface - integer function trexio_read_ecp_local_n_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_local_n_32 -end interface -interface - integer function trexio_read_ecp_local_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ecp_local_exponent_32 -end interface -interface - integer function trexio_read_ecp_local_coef_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ecp_local_coef_32 -end interface -interface - integer function trexio_read_ecp_local_power_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_local_power_32 -end interface -interface - integer function trexio_read_ecp_non_local_n_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_n_32 -end interface -interface - integer function trexio_read_ecp_non_local_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_exponent_32 -end interface -interface - integer function trexio_read_ecp_non_local_coef_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_coef_32 -end interface -interface - integer function trexio_read_ecp_non_local_power_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_power_32 -end interface -interface - integer function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_index_32 -end interface -interface - integer function trexio_read_basis_nucleus_shell_num_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_shell_num_32 -end interface -interface - integer function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_ang_mom_32 -end interface -interface - integer function trexio_read_basis_shell_prim_num_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_prim_num_32 -end interface -interface - integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_factor_32 -end interface -interface - integer function trexio_read_basis_shell_prim_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_prim_index_32 -end interface -interface - integer function trexio_read_basis_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_basis_exponent_32 -end interface -interface - integer function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_basis_coefficient_32 -end interface -interface - integer function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_basis_prim_factor_32 -end interface -interface - integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ao_shell_32 -end interface -interface - integer function trexio_read_ao_normalization_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_normalization_32 -end interface -interface - integer function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_32 -end interface -interface - integer function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_32 -end interface -interface - integer function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_32 -end interface -interface - integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_local_32 -end interface -interface - integer function trexio_read_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_non_local_32 -end interface -interface - integer function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_32 -end interface -interface - integer function trexio_read_ao_2e_int_eri_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_2e_int_eri_32 -end interface -interface - integer function trexio_read_ao_2e_int_eri_lr_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_ao_2e_int_eri_lr_32 -end interface -interface - integer function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_32 -end interface -interface - integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_occupation_32 -end interface -interface - integer function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_32 -end interface -interface - integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_32 -end interface -interface - integer function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_32 -end interface -interface - integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_local_32 -end interface -interface - integer function trexio_read_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_non_local_32 -end interface -interface - integer function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_32 -end interface -interface - integer function trexio_read_mo_2e_int_eri_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_2e_int_eri_32 -end interface -interface - integer function trexio_read_mo_2e_int_eri_lr_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) - end function trexio_read_mo_2e_int_eri_lr_32 -end interface -interface - integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_nucleus_charge_64 -end interface -interface - integer function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_nucleus_coord_64 -end interface -interface - integer function trexio_read_ecp_lmax_plus_1_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ecp_lmax_plus_1_64 -end interface -interface - integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_z_core_64 -end interface -interface - integer function trexio_read_ecp_local_n_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ecp_local_n_64 -end interface -interface - integer function trexio_read_ecp_local_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_local_exponent_64 -end interface -interface - integer function trexio_read_ecp_local_coef_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_local_coef_64 -end interface -interface - integer function trexio_read_ecp_local_power_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ecp_local_power_64 -end interface -interface - integer function trexio_read_ecp_non_local_n_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_n_64 -end interface -interface - integer function trexio_read_ecp_non_local_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_exponent_64 -end interface -interface - integer function trexio_read_ecp_non_local_coef_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_coef_64 -end interface -interface - integer function trexio_read_ecp_non_local_power_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_power_64 -end interface -interface - integer function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_index_64 -end interface -interface - integer function trexio_read_basis_nucleus_shell_num_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_shell_num_64 -end interface -interface - integer function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_basis_shell_ang_mom_64 -end interface -interface - integer function trexio_read_basis_shell_prim_num_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_basis_shell_prim_num_64 -end interface -interface - integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_shell_factor_64 -end interface -interface - integer function trexio_read_basis_shell_prim_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_basis_shell_prim_index_64 -end interface -interface - integer function trexio_read_basis_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_exponent_64 -end interface -interface - integer function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_coefficient_64 -end interface -interface - integer function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_prim_factor_64 -end interface -interface - integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) - end function trexio_read_ao_shell_64 -end interface -interface - integer function trexio_read_ao_normalization_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_normalization_64 -end interface -interface - integer function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_64 -end interface -interface - integer function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_64 -end interface -interface - integer function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_64 -end interface -interface - integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_local_64 -end interface -interface - integer function trexio_read_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_non_local_64 -end interface -interface - integer function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_64 -end interface -interface - integer function trexio_read_ao_2e_int_eri_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_2e_int_eri_64 -end interface -interface - integer function trexio_read_ao_2e_int_eri_lr_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_2e_int_eri_lr_64 -end interface -interface - integer function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_64 -end interface -interface - integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_occupation_64 -end interface -interface - integer function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_64 -end interface -interface - integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_64 -end interface -interface - integer function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_64 -end interface -interface - integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_local_64 -end interface -interface - integer function trexio_read_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_non_local_64 -end interface -interface - integer function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_64 -end interface -interface - integer function trexio_read_mo_2e_int_eri_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_2e_int_eri_64 -end interface -interface - integer function trexio_read_mo_2e_int_eri_lr_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_2e_int_eri_lr_64 -end interface -interface - integer function trexio_read_nucleus_charge (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_nucleus_charge -end interface -interface - integer function trexio_read_nucleus_coord (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_nucleus_coord -end interface -interface - integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_lmax_plus_1 -end interface -interface - integer function trexio_read_ecp_z_core (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_z_core -end interface -interface - integer function trexio_read_ecp_local_n (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_local_n -end interface -interface - integer function trexio_read_ecp_local_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_local_exponent -end interface -interface - integer function trexio_read_ecp_local_coef (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_local_coef -end interface -interface - integer function trexio_read_ecp_local_power (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_local_power -end interface -interface - integer function trexio_read_ecp_non_local_n (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_n -end interface -interface - integer function trexio_read_ecp_non_local_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_exponent -end interface -interface - integer function trexio_read_ecp_non_local_coef (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_coef -end interface -interface - integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ecp_non_local_power -end interface -interface - integer function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_index -end interface -interface - integer function trexio_read_basis_nucleus_shell_num (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_shell_num -end interface -interface - integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_ang_mom -end interface -interface - integer function trexio_read_basis_shell_prim_num (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_prim_num -end interface -interface - integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_shell_factor -end interface -interface - integer function trexio_read_basis_shell_prim_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_basis_shell_prim_index -end interface -interface - integer function trexio_read_basis_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_exponent -end interface -interface - integer function trexio_read_basis_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_coefficient -end interface -interface - integer function trexio_read_basis_prim_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_basis_prim_factor -end interface -interface - integer function trexio_read_ao_shell (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) - end function trexio_read_ao_shell -end interface -interface - integer function trexio_read_ao_normalization (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_normalization -end interface -interface - integer function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap -end interface -interface - integer function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic -end interface -interface - integer function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e -end interface -interface - integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_local -end interface -interface - integer function trexio_read_ao_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_non_local -end interface -interface - integer function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian -end interface -interface - integer function trexio_read_ao_2e_int_eri (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_2e_int_eri -end interface -interface - integer function trexio_read_ao_2e_int_eri_lr (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_ao_2e_int_eri_lr -end interface -interface - integer function trexio_read_mo_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_coefficient -end interface -interface - integer function trexio_read_mo_occupation (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_occupation -end interface -interface - integer function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap -end interface -interface - integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic -end interface -interface - integer function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e -end interface -interface - integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_local -end interface -interface - integer function trexio_read_mo_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_non_local -end interface -interface - integer function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian -end interface -interface - integer function trexio_read_mo_2e_int_eri (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_2e_int_eri -end interface -interface - integer function trexio_read_mo_2e_int_eri_lr (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) - end function trexio_read_mo_2e_int_eri_lr -end interface -interface - integer function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_code_low -end interface -interface - integer function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_metadata_author_low -end interface -interface - integer function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_nucleus_label_low -end interface -interface - integer function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_mo_class_low -end interface -interface - integer function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_read_mo_symmetry_low -end interface -interface - integer function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_metadata_code_num_32 -end interface -interface - integer function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_metadata_author_num_32 -end interface -interface - integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_electron_up_num_32 -end interface -interface - integer function trexio_read_electron_dn_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_electron_dn_num_32 -end interface -interface - integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_nucleus_num_32 -end interface -interface - integer function trexio_read_ecp_local_num_n_max_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ecp_local_num_n_max_32 -end interface -interface - integer function trexio_read_ecp_non_local_num_n_max_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ecp_non_local_num_n_max_32 -end interface -interface - integer function trexio_read_basis_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_basis_num_32 -end interface -interface - integer function trexio_read_basis_prim_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_basis_prim_num_32 -end interface -interface - integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ao_cartesian_32 -end interface -interface - integer function trexio_read_ao_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ao_num_32 -end interface -interface - integer function trexio_read_mo_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_mo_num_32 -end interface -interface - integer function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_metadata_code_num_64 -end interface -interface - integer function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_metadata_author_num_64 -end interface -interface - integer function trexio_read_electron_up_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_electron_up_num_64 -end interface -interface - integer function trexio_read_electron_dn_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_electron_dn_num_64 -end interface -interface - integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_nucleus_num_64 -end interface -interface - integer function trexio_read_ecp_local_num_n_max_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_ecp_local_num_n_max_64 -end interface -interface - integer function trexio_read_ecp_non_local_num_n_max_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_ecp_non_local_num_n_max_64 -end interface -interface - integer function trexio_read_basis_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_basis_num_64 -end interface -interface - integer function trexio_read_basis_prim_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_basis_prim_num_64 -end interface -interface - integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_ao_cartesian_64 -end interface -interface - integer function trexio_read_ao_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_ao_num_64 -end interface -interface - integer function trexio_read_mo_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num - end function trexio_read_mo_num_64 -end interface -interface - integer function trexio_read_metadata_code_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_metadata_code_num -end interface -interface - integer function trexio_read_metadata_author_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_metadata_author_num -end interface -interface - integer function trexio_read_electron_up_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_electron_up_num -end interface -interface - integer function trexio_read_electron_dn_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_electron_dn_num -end interface -interface - integer function trexio_read_nucleus_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_nucleus_num -end interface -interface - integer function trexio_read_ecp_local_num_n_max (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ecp_local_num_n_max -end interface -interface - integer function trexio_read_ecp_non_local_num_n_max (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ecp_non_local_num_n_max -end interface -interface - integer function trexio_read_basis_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_basis_num -end interface -interface - integer function trexio_read_basis_prim_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_basis_prim_num -end interface -interface - integer function trexio_read_ao_cartesian (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ao_cartesian -end interface -interface - integer function trexio_read_ao_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_ao_num -end interface -interface - integer function trexio_read_mo_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num - end function trexio_read_mo_num -end interface -interface - integer function trexio_write_metadata_description_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_metadata_description") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_description_c -end interface -interface - integer function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_nucleus_point_group") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_nucleus_point_group_c -end interface -interface - integer function trexio_write_basis_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_basis_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_basis_type_c -end interface -interface - integer function trexio_write_mo_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_mo_type") - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_mo_type_c -end interface -interface - integer function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_nucleus_charge_32 -end interface -interface - integer function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_nucleus_coord_32 -end interface -interface - integer function trexio_write_ecp_lmax_plus_1_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_lmax_plus_1_32 -end interface -interface - integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ecp_z_core_32 -end interface -interface - integer function trexio_write_ecp_local_n_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_local_n_32 -end interface -interface - integer function trexio_write_ecp_local_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ecp_local_exponent_32 -end interface -interface - integer function trexio_write_ecp_local_coef_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ecp_local_coef_32 -end interface -interface - integer function trexio_write_ecp_local_power_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_local_power_32 -end interface -interface - integer function trexio_write_ecp_non_local_n_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_n_32 -end interface -interface - integer function trexio_write_ecp_non_local_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_exponent_32 -end interface -interface - integer function trexio_write_ecp_non_local_coef_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_coef_32 -end interface -interface - integer function trexio_write_ecp_non_local_power_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_power_32 -end interface -interface - integer function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_index_32 -end interface -interface - integer function trexio_write_basis_nucleus_shell_num_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_shell_num_32 -end interface -interface - integer function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_ang_mom_32 -end interface -interface - integer function trexio_write_basis_shell_prim_num_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_prim_num_32 -end interface -interface - integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_factor_32 -end interface -interface - integer function trexio_write_basis_shell_prim_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_prim_index_32 -end interface -interface - integer function trexio_write_basis_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_basis_exponent_32 -end interface -interface - integer function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_basis_coefficient_32 -end interface -interface - integer function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_basis_prim_factor_32 -end interface -interface - integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ao_shell_32 -end interface -interface - integer function trexio_write_ao_normalization_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_normalization_32 -end interface -interface - integer function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_32 -end interface -interface - integer function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_32 -end interface -interface - integer function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_32 -end interface -interface - integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_local_32 -end interface -interface - integer function trexio_write_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_non_local_32 -end interface -interface - integer function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_32 -end interface -interface - integer function trexio_write_ao_2e_int_eri_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_2e_int_eri_32 -end interface -interface - integer function trexio_write_ao_2e_int_eri_lr_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_ao_2e_int_eri_lr_32 -end interface -interface - integer function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_32 -end interface -interface - integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_occupation_32 -end interface -interface - integer function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_32 -end interface -interface - integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_32 -end interface -interface - integer function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_32 -end interface -interface - integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_local_32 -end interface -interface - integer function trexio_write_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_non_local_32 -end interface -interface - integer function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_32 -end interface -interface - integer function trexio_write_mo_2e_int_eri_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_2e_int_eri_32 -end interface -interface - integer function trexio_write_mo_2e_int_eri_lr_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) - end function trexio_write_mo_2e_int_eri_lr_32 -end interface -interface - integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_nucleus_charge_64 -end interface -interface - integer function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_nucleus_coord_64 -end interface -interface - integer function trexio_write_ecp_lmax_plus_1_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ecp_lmax_plus_1_64 -end interface -interface - integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_z_core_64 -end interface -interface - integer function trexio_write_ecp_local_n_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ecp_local_n_64 -end interface -interface - integer function trexio_write_ecp_local_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_local_exponent_64 -end interface -interface - integer function trexio_write_ecp_local_coef_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_local_coef_64 -end interface -interface - integer function trexio_write_ecp_local_power_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ecp_local_power_64 -end interface -interface - integer function trexio_write_ecp_non_local_n_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_n_64 -end interface -interface - integer function trexio_write_ecp_non_local_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_exponent_64 -end interface -interface - integer function trexio_write_ecp_non_local_coef_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_coef_64 -end interface -interface - integer function trexio_write_ecp_non_local_power_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_power_64 -end interface -interface - integer function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_index_64 -end interface -interface - integer function trexio_write_basis_nucleus_shell_num_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_shell_num_64 -end interface -interface - integer function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_basis_shell_ang_mom_64 -end interface -interface - integer function trexio_write_basis_shell_prim_num_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_basis_shell_prim_num_64 -end interface -interface - integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_shell_factor_64 -end interface -interface - integer function trexio_write_basis_shell_prim_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_basis_shell_prim_index_64 -end interface -interface - integer function trexio_write_basis_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_exponent_64 -end interface -interface - integer function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_coefficient_64 -end interface -interface - integer function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_prim_factor_64 -end interface -interface - integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) - end function trexio_write_ao_shell_64 -end interface -interface - integer function trexio_write_ao_normalization_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_normalization_64 -end interface -interface - integer function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_64 -end interface -interface - integer function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_64 -end interface -interface - integer function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_64 -end interface -interface - integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_local_64 -end interface -interface - integer function trexio_write_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_non_local_64 -end interface -interface - integer function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_64 -end interface -interface - integer function trexio_write_ao_2e_int_eri_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_2e_int_eri_64 -end interface -interface - integer function trexio_write_ao_2e_int_eri_lr_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_2e_int_eri_lr_64 -end interface -interface - integer function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_64 -end interface -interface - integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_occupation_64 -end interface -interface - integer function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_64 -end interface -interface - integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_64 -end interface -interface - integer function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_64 -end interface -interface - integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_local_64 -end interface -interface - integer function trexio_write_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_non_local_64 -end interface -interface - integer function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_64 -end interface -interface - integer function trexio_write_mo_2e_int_eri_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_2e_int_eri_64 -end interface -interface - integer function trexio_write_mo_2e_int_eri_lr_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_2e_int_eri_lr_64 -end interface -interface - integer function trexio_write_nucleus_charge (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_nucleus_charge -end interface -interface - integer function trexio_write_nucleus_coord (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_nucleus_coord -end interface -interface - integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_lmax_plus_1 -end interface -interface - integer function trexio_write_ecp_z_core (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_z_core -end interface -interface - integer function trexio_write_ecp_local_n (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_local_n -end interface -interface - integer function trexio_write_ecp_local_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_local_exponent -end interface -interface - integer function trexio_write_ecp_local_coef (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_local_coef -end interface -interface - integer function trexio_write_ecp_local_power (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_local_power -end interface -interface - integer function trexio_write_ecp_non_local_n (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_n -end interface -interface - integer function trexio_write_ecp_non_local_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_exponent -end interface -interface - integer function trexio_write_ecp_non_local_coef (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_coef -end interface -interface - integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ecp_non_local_power -end interface -interface - integer function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_index -end interface -interface - integer function trexio_write_basis_nucleus_shell_num (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_shell_num -end interface -interface - integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_ang_mom -end interface -interface - integer function trexio_write_basis_shell_prim_num (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_prim_num -end interface -interface - integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_shell_factor -end interface -interface - integer function trexio_write_basis_shell_prim_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_basis_shell_prim_index -end interface -interface - integer function trexio_write_basis_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_exponent -end interface -interface - integer function trexio_write_basis_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_coefficient -end interface -interface - integer function trexio_write_basis_prim_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_basis_prim_factor -end interface -interface - integer function trexio_write_ao_shell (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) - end function trexio_write_ao_shell -end interface -interface - integer function trexio_write_ao_normalization (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_normalization -end interface -interface - integer function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap -end interface -interface - integer function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic -end interface -interface - integer function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e -end interface -interface - integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_local -end interface -interface - integer function trexio_write_ao_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_non_local -end interface -interface - integer function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian -end interface -interface - integer function trexio_write_ao_2e_int_eri (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_2e_int_eri -end interface -interface - integer function trexio_write_ao_2e_int_eri_lr (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_ao_2e_int_eri_lr -end interface -interface - integer function trexio_write_mo_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_coefficient -end interface -interface - integer function trexio_write_mo_occupation (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_occupation -end interface -interface - integer function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap -end interface -interface - integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic -end interface -interface - integer function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e -end interface -interface - integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_local -end interface -interface - integer function trexio_write_mo_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_non_local -end interface -interface - integer function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian -end interface -interface - integer function trexio_write_mo_2e_int_eri (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_2e_int_eri -end interface -interface - integer function trexio_write_mo_2e_int_eri_lr (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) - end function trexio_write_mo_2e_int_eri_lr -end interface -interface - integer function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_code_low -end interface -interface - integer function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_metadata_author_low -end interface -interface - integer function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_nucleus_label_low -end interface -interface - integer function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_mo_class_low -end interface -interface - integer function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len - end function trexio_write_mo_symmetry_low -end interface -interface - integer function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_metadata_code_num_32 -end interface -interface - integer function trexio_write_metadata_author_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_metadata_author_num_32 -end interface -interface - integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_electron_up_num_32 -end interface -interface - integer function trexio_write_electron_dn_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_electron_dn_num_32 -end interface -interface - integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_nucleus_num_32 -end interface -interface - integer function trexio_write_ecp_local_num_n_max_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ecp_local_num_n_max_32 -end interface -interface - integer function trexio_write_ecp_non_local_num_n_max_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ecp_non_local_num_n_max_32 -end interface -interface - integer function trexio_write_basis_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_basis_num_32 -end interface -interface - integer function trexio_write_basis_prim_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_basis_prim_num_32 -end interface -interface - integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ao_cartesian_32 -end interface -interface - integer function trexio_write_ao_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ao_num_32 -end interface -interface - integer function trexio_write_mo_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_mo_num_32 -end interface -interface - integer function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_metadata_code_num_64 -end interface -interface - integer function trexio_write_metadata_author_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_metadata_author_num_64 -end interface -interface - integer function trexio_write_electron_up_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_electron_up_num_64 -end interface -interface - integer function trexio_write_electron_dn_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_electron_dn_num_64 -end interface -interface - integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_nucleus_num_64 -end interface -interface - integer function trexio_write_ecp_local_num_n_max_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_ecp_local_num_n_max_64 -end interface -interface - integer function trexio_write_ecp_non_local_num_n_max_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_ecp_non_local_num_n_max_64 -end interface -interface - integer function trexio_write_basis_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_basis_num_64 -end interface -interface - integer function trexio_write_basis_prim_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_basis_prim_num_64 -end interface -interface - integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_ao_cartesian_64 -end interface -interface - integer function trexio_write_ao_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_ao_num_64 -end interface -interface - integer function trexio_write_mo_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num - end function trexio_write_mo_num_64 -end interface -interface - integer function trexio_write_metadata_code_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_metadata_code_num -end interface -interface - integer function trexio_write_metadata_author_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_metadata_author_num -end interface -interface - integer function trexio_write_electron_up_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_electron_up_num -end interface -interface - integer function trexio_write_electron_dn_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_electron_dn_num -end interface -interface - integer function trexio_write_nucleus_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_nucleus_num -end interface -interface - integer function trexio_write_ecp_local_num_n_max (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ecp_local_num_n_max -end interface -interface - integer function trexio_write_ecp_non_local_num_n_max (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ecp_non_local_num_n_max -end interface -interface - integer function trexio_write_basis_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_basis_num -end interface -interface - integer function trexio_write_basis_prim_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_basis_prim_num -end interface -interface - integer function trexio_write_ao_cartesian (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ao_cartesian -end interface -interface - integer function trexio_write_ao_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_ao_num -end interface -interface - integer function trexio_write_mo_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num - end function trexio_write_mo_num -end interface -contains - integer(8) function trexio_open (filename, mode, backend) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - character(len=*), intent(in) :: filename - character, intent(in), value :: mode - integer(trexio_backend), intent(in), value :: backend - character(len=len_trim(filename)+1) :: filename_c - integer :: rc - - filename_c = trim(filename) // c_null_char - trexio_open = trexio_open_c(filename_c, mode, backend) - if (trexio_open == 0_8) then - return - endif - rc = trexio_set_one_based(trexio_open) - if (rc /= TREXIO_SUCCESS) then - rc = trexio_close(trexio_open) - trexio_open = 0_8 - endif - end function trexio_open - -subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - - integer(8), intent(in), value :: max_num_str ! number of elements in strign array - integer, intent(in), value :: max_len_str ! maximum length of a string in an array - character(len=*), intent(in) :: str_array(*) - character(len=:), allocatable, intent(out) :: str_res - integer :: i - - str_res = '' - do i = 1, max_num_str - str_res = str_res // trim(str_array(i)) // TREXIO_DELIM - enddo - str_res = str_res // c_null_char - -end subroutine trexio_strarray2str - -subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) - implicit none - - integer(8), intent(in), value :: max_num_str ! number of elements in strign array - integer, intent(in), value :: max_len_str ! maximum length of a string in an array - character, intent(in) :: str_flat(*) - character(len=*), intent(inout) :: str_array(*) - - character(len=max_len_str) :: tmp_str - integer :: i, j, k, ind, offset - integer(8) :: len_flat - - len_flat = (max_len_str+1)*max_num_str + 1 - - ind=1 - offset=1 - do i=1,max_num_str - k = 1 - tmp_str='' - do j=ind,len_flat - if (str_flat(j) == TREXIO_DELIM) then - ind=j+1 - exit - endif - tmp_str(k:k) = str_flat(j) - k = k + 1 - enddo - str_array(i)=tmp_str - offset=ind - enddo - -end subroutine trexio_str2strarray - -subroutine trexio_assert(trexio_rc, check_rc, success_message) - implicit none - - integer, intent(in), value :: trexio_rc - integer, intent(in), value :: check_rc - character(len=*), intent(in), optional :: success_message - - character*(128) :: str - - if (trexio_rc == check_rc) then - if (present(success_message)) write(*,*) success_message - else - call trexio_string_of_error(trexio_rc, str) - print *, trim(str) - call exit(1) - endif - -end subroutine trexio_assert -integer function trexio_read_metadata_description (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_metadata_description = trexio_read_metadata_description_c(trex_file, str, max_str_len) - -end function trexio_read_metadata_description -integer function trexio_read_nucleus_point_group (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_nucleus_point_group = trexio_read_nucleus_point_group_c(trex_file, str, max_str_len) - -end function trexio_read_nucleus_point_group -integer function trexio_read_basis_type (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_basis_type = trexio_read_basis_type_c(trex_file, str, max_str_len) - -end function trexio_read_basis_type -integer function trexio_read_mo_type (trex_file, str, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_mo_type = trexio_read_mo_type_c(trex_file, str, max_str_len) - -end function trexio_read_mo_type -integer function trexio_read_metadata_code (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: metadata_code_num - integer :: rc - - rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) - if (rc /= TREXIO_SUCCESS) trexio_read_metadata_code = rc - - allocate(str_compiled(metadata_code_num*(max_str_len+1)+1)) - - rc = trexio_read_metadata_code_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_metadata_code = rc - else - call trexio_str2strarray(str_compiled, metadata_code_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_metadata_code = TREXIO_SUCCESS - endif - -end function trexio_read_metadata_code -integer function trexio_read_metadata_author (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: metadata_author_num - integer :: rc - - rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) - if (rc /= TREXIO_SUCCESS) trexio_read_metadata_author = rc - - allocate(str_compiled(metadata_author_num*(max_str_len+1)+1)) - - rc = trexio_read_metadata_author_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_metadata_author = rc - else - call trexio_str2strarray(str_compiled, metadata_author_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_metadata_author = TREXIO_SUCCESS - endif - -end function trexio_read_metadata_author -integer function trexio_read_nucleus_label (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: nucleus_num - integer :: rc - - rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) - if (rc /= TREXIO_SUCCESS) trexio_read_nucleus_label = rc - - allocate(str_compiled(nucleus_num*(max_str_len+1)+1)) - - rc = trexio_read_nucleus_label_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_nucleus_label = rc - else - call trexio_str2strarray(str_compiled, nucleus_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_nucleus_label = TREXIO_SUCCESS - endif - -end function trexio_read_nucleus_label -integer function trexio_read_mo_class (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) trexio_read_mo_class = rc - - allocate(str_compiled(mo_num*(max_str_len+1)+1)) - - rc = trexio_read_mo_class_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_mo_class = rc - else - call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_mo_class = TREXIO_SUCCESS - endif - -end function trexio_read_mo_class -integer function trexio_read_mo_symmetry (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) trexio_read_mo_symmetry = rc - - allocate(str_compiled(mo_num*(max_str_len+1)+1)) - - rc = trexio_read_mo_symmetry_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_mo_symmetry = rc - else - call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_mo_symmetry = TREXIO_SUCCESS - endif - -end function trexio_read_mo_symmetry -integer function trexio_write_metadata_description (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_metadata_description = trexio_write_metadata_description_c(trex_file, str_c, max_str_len) - -end function trexio_write_metadata_description -integer function trexio_write_nucleus_point_group (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_nucleus_point_group = trexio_write_nucleus_point_group_c(trex_file, str_c, max_str_len) - -end function trexio_write_nucleus_point_group -integer function trexio_write_basis_type (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_basis_type = trexio_write_basis_type_c(trex_file, str_c, max_str_len) - -end function trexio_write_basis_type -integer function trexio_write_mo_type (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: str - - character(len=len_trim(str)+1) :: str_c - - str_c = trim(str) // c_null_char - - trexio_write_mo_type = trexio_write_mo_type_c(trex_file, str_c, max_str_len) - -end function trexio_write_mo_type -integer function trexio_write_metadata_code (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: metadata_code_num - integer :: rc - - rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_metadata_code = rc - else - call trexio_strarray2str(dset, metadata_code_num, max_str_len, str_compiled) - trexio_write_metadata_code = trexio_write_metadata_code_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_metadata_code -integer function trexio_write_metadata_author (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: metadata_author_num - integer :: rc - - rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_metadata_author = rc - else - call trexio_strarray2str(dset, metadata_author_num, max_str_len, str_compiled) - trexio_write_metadata_author = trexio_write_metadata_author_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_metadata_author -integer function trexio_write_nucleus_label (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: nucleus_num - integer :: rc - - rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_nucleus_label = rc - else - call trexio_strarray2str(dset, nucleus_num, max_str_len, str_compiled) - trexio_write_nucleus_label = trexio_write_nucleus_label_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_nucleus_label -integer function trexio_write_mo_class (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_mo_class = rc - else - call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) - trexio_write_mo_class = trexio_write_mo_class_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_mo_class -integer function trexio_write_mo_symmetry (trex_file, dset, max_str_len) - implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(8) :: mo_num - integer :: rc - - rc = trexio_read_mo_num_64(trex_file, mo_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_mo_symmetry = rc - else - call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) - trexio_write_mo_symmetry = trexio_write_mo_symmetry_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_mo_symmetry -end module trexio