diff --git a/devel/trexio/LIB b/devel/trexio/LIB index 9eb3e2e..70c4088 100644 --- a/devel/trexio/LIB +++ b/devel/trexio/LIB @@ -1 +1 @@ --L/lustre/home/scemama/qp2/lib -ltrexio +-L/home/scemama/qp2/lib -L/usr/lib/x86_64-linux-gnu/hdf5/serial -ltrexio -lhdf5 diff --git a/devel/trexio/NEED b/devel/trexio/NEED index 1d6fc39..625463a 100644 --- a/devel/trexio/NEED +++ b/devel/trexio/NEED @@ -5,3 +5,4 @@ mo_two_e_ints ao_two_e_ints ao_one_e_ints two_body_rdm +hartree_fock diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 703ecbf..b364d18 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -340,6 +340,11 @@ subroutine run rc = trexio_write_mo_coefficient(f, mo_coef) call trexio_assert(rc, TREXIO_SUCCESS) + if (trim(mo_label) == 'Canonical') then + rc = trexio_write_mo_energy(f, fock_matrix_diag_mo) + call trexio_assert(rc, TREXIO_SUCCESS) + endif + ! One-e MO integrals ! ------------------ @@ -399,7 +404,7 @@ subroutine run end do end do - if (icount >= 0_8) then + if (icount > 0_8) then rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) call trexio_assert(rc, TREXIO_SUCCESS) end if diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 deleted file mode 100644 index d99bd21..0000000 --- a/devel/trexio/trexio_f.f90 +++ /dev/null @@ -1,6286 +0,0 @@ -module trexio - - use, intrinsic :: iso_c_binding - implicit none - - integer, parameter :: trexio_exit_code = c_int32_t - integer, parameter :: trexio_back_end_t = c_int32_t - integer, parameter :: trexio_t = c_int64_t - - 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_ATTR_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_UNSAFE_ARRAY_DIM = 23 -integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24 -integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 -integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_6 = 27 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_7 = 28 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_8 = 29 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 -integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 -integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34 -integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35 -integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36 - -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(kind=c_char), intent(out) :: string(128) - end subroutine trexio_string_of_error -end interface - -integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0 - integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1 -! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2 - integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2 - integer(trexio_back_end_t), parameter :: TREXIO_AUTO = TREXIO_INVALID_BACK_END - -interface - logical(c_bool) function trexio_has_back_end (back_end) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_back_end_t), intent(in), value :: back_end - end function trexio_has_back_end -end interface - -interface - logical(c_bool) function trexio_has_backend (back_end) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_back_end_t), intent(in), value :: back_end - end function trexio_has_backend -end interface - -interface - integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open") - use, intrinsic :: iso_c_binding - import - character(kind=c_char), dimension(*) :: filename - character(kind=c_char), intent(in), value :: mode - integer(trexio_back_end_t), intent(in), value :: back_end - integer(trexio_exit_code), intent(out) :: rc_open - end function trexio_open_c -end interface - -interface - integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_set_one_based -end interface - -interface - integer(trexio_exit_code) function trexio_close (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_close -end interface - -interface - integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire") - use, intrinsic :: iso_c_binding - import - character(kind=c_char), dimension(*) :: filename - end function trexio_inquire_c -end interface - -interface - integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: state - end function trexio_set_state -end interface - -interface - integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: state - end function trexio_get_state -end interface - -interface - integer function trexio_info () bind(C) - use, intrinsic :: iso_c_binding - end function trexio_info -end interface - -interface - integer(trexio_exit_code) function trexio_to_orbital_list_c(N_int, d1, list, occupied_num) bind(C, name="trexio_to_orbital_list") - use, intrinsic :: iso_c_binding - import - integer(c_int32_t), intent(in), value :: N_int - integer(c_int64_t), intent(in) :: d1(*) - integer(c_int32_t), intent(inout) :: list(*) - integer(c_int32_t), intent(inout) :: occupied_num - end function trexio_to_orbital_list_c -end interface - -interface - integer(trexio_exit_code) function trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) & - bind(C, name="trexio_to_orbital_list_up_dn") - use, intrinsic :: iso_c_binding - import - integer(c_int32_t), intent(in), value :: N_int - integer(c_int64_t), intent(in) :: d1(*) - integer(c_int32_t), intent(inout) :: list_up(*) - integer(c_int32_t), intent(inout) :: list_dn(*) - integer(c_int32_t), intent(inout) :: occ_num_up - integer(c_int32_t), intent(inout) :: occ_num_dn - end function trexio_to_orbital_list_up_dn_c -end interface - -character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.3.0" -integer :: TREXIO_VERSION_MAJOR = 2 -integer :: TREXIO_VERSION_MINOR = 3 -integer :: TREXIO_VERSION_PATCH = 0 -character(len = 64) :: TREXIO_GIT_HASH = "189f6de6a9cd51d0be6c44be95deca045f97c555" - -interface - integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_metadata -end interface - -interface - integer(trexio_exit_code) function trexio_delete_electron (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_electron -end interface - -interface - integer(trexio_exit_code) function trexio_delete_nucleus (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_nucleus -end interface - -interface - integer(trexio_exit_code) function trexio_delete_ecp (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_delete_basis (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_basis -end interface - -interface - integer(trexio_exit_code) function trexio_delete_ao (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_ao -end interface - -interface - integer(trexio_exit_code) function trexio_delete_ao_1e_int (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_ao_1e_int -end interface - -interface - integer(trexio_exit_code) function trexio_delete_ao_2e_int (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_ao_2e_int -end interface - -interface - integer(trexio_exit_code) function trexio_delete_mo (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_mo -end interface - -interface - integer(trexio_exit_code) function trexio_delete_mo_1e_int (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_mo_1e_int -end interface - -interface - integer(trexio_exit_code) function trexio_delete_mo_2e_int (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_mo_2e_int -end interface - -interface - integer(trexio_exit_code) function trexio_delete_determinant (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_determinant -end interface - -interface - integer(trexio_exit_code) function trexio_delete_state (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_state -end interface - -interface - integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_rdm -end interface - -interface - integer(trexio_exit_code) function trexio_delete_cell (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_cell -end interface - -interface - integer(trexio_exit_code) function trexio_delete_pbc (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_pbc -end interface - -interface - integer(trexio_exit_code) function trexio_delete_qmc (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_delete_qmc -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_metadata_code_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_author_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_metadata_author_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_unsafe (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_metadata_unsafe -end interface - -interface - integer(trexio_exit_code) function trexio_has_electron_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_electron_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_electron_up_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_electron_dn_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_electron_dn_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_nucleus_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_nucleus_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_nucleus_repulsion (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_nucleus_repulsion -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_prim_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_prim_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_shell_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_shell_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_cartesian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_cartesian -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_determinant_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_determinant_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_state_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_state_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_pbc_periodic (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_pbc_periodic -end interface - -interface - integer(trexio_exit_code) function trexio_has_qmc_num (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_qmc_num -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_has_metadata_package_version -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_description (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_has_metadata_description -end interface - -interface - integer(trexio_exit_code) function trexio_has_nucleus_point_group (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_has_nucleus_point_group -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_type (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_has_basis_type -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_type (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - end function trexio_has_mo_type -end interface - -interface - integer(trexio_exit_code) function trexio_has_nucleus_charge (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_nucleus_charge -end interface - -interface - integer(trexio_exit_code) function trexio_has_nucleus_coord (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_nucleus_coord -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_max_ang_mom_plus_1 (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_max_ang_mom_plus_1 -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_z_core (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_z_core -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_ang_mom (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_ang_mom -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_nucleus_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_nucleus_index -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_exponent -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_has_ecp_power (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ecp_power -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_nucleus_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_nucleus_index -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_shell_ang_mom (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_shell_ang_mom -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_shell_factor (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_shell_factor -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_shell_index (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_shell_index -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_exponent (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_exponent -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_has_basis_prim_factor (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_basis_prim_factor -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_shell (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_shell -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_normalization (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_normalization -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_overlap -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_kinetic -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_potential_n_e -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_core_hamiltonian -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_overlap_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_kinetic_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_potential_n_e_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_potential_n_e_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_core_hamiltonian_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_coefficient_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_coefficient_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_occupation (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_occupation -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_overlap -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_kinetic -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_potential_n_e -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_core_hamiltonian -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_overlap_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_kinetic_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_potential_n_e_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_potential_n_e_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian_im (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_core_hamiltonian_im -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_1e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_1e -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_1e_up (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_1e_up -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_1e_dn (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_1e_dn -end interface - -interface - integer(trexio_exit_code) function trexio_has_cell_a (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_cell_a -end interface - -interface - integer(trexio_exit_code) function trexio_has_cell_b (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_cell_b -end interface - -interface - integer(trexio_exit_code) function trexio_has_cell_c (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_cell_c -end interface - -interface - integer(trexio_exit_code) function trexio_has_pbc_k_point (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_pbc_k_point -end interface - -interface - integer(trexio_exit_code) function trexio_has_qmc_point (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_qmc_point -end interface - -interface - integer(trexio_exit_code) function trexio_has_qmc_psi (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_qmc_psi -end interface - -interface - integer(trexio_exit_code) function trexio_has_qmc_e_loc (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_qmc_e_loc -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_2e_int_eri (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_2e_int_eri (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_2e (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_2e -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_2e_upup (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_2e_upup -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_2e_dndn (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_2e_dndn -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_2e_updn (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_2e_updn -end interface - -interface - integer(trexio_exit_code) function trexio_has_rdm_2e_dnup (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_rdm_2e_dnup -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_code (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_metadata_code -end interface - -interface - integer(trexio_exit_code) function trexio_has_metadata_author (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_metadata_author -end interface - -interface - integer(trexio_exit_code) function trexio_has_nucleus_label (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_nucleus_label -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_class (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_class -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_symmetry (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_symmetry -end interface - -interface - integer(trexio_exit_code) function trexio_has_state_label (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_state_label -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_metadata_code_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_metadata_author_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_unsafe_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_metadata_unsafe_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_electron_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_up_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_electron_up_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_dn_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_electron_dn_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_nucleus_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_repulsion_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: num - end function trexio_read_nucleus_repulsion_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_ecp_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_prim_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_basis_prim_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_basis_shell_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_ao_cartesian_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_ao_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_mo_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_determinant_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_determinant_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_state_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_state_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_pbc_periodic_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_pbc_periodic_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_qmc_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_metadata_code_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_metadata_author_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_unsafe_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_metadata_unsafe_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_electron_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_up_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_electron_up_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_dn_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_electron_dn_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_nucleus_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_repulsion_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: num - end function trexio_read_nucleus_repulsion_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_ecp_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_prim_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_basis_prim_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_basis_shell_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_ao_cartesian_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_ao_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_mo_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_determinant_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_determinant_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_state_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_state_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_pbc_periodic_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_pbc_periodic_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: num - end function trexio_read_qmc_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_code_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_metadata_code_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_author_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_metadata_author_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_unsafe (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_metadata_unsafe -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_electron_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_up_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_electron_up_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_electron_dn_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_electron_dn_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_nucleus_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_repulsion (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: num - end function trexio_read_nucleus_repulsion -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_ecp_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_prim_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_basis_prim_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_basis_shell_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_cartesian (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_ao_cartesian -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_ao_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_mo_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_determinant_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_determinant_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_state_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_state_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_pbc_periodic (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_pbc_periodic -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_read_qmc_num -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_metadata_package_version") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_metadata_package_version_c -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_description_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_metadata_description") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_metadata_description_c -end interface - -interface - integer(trexio_exit_code) 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 - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_nucleus_point_group_c -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_basis_type") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_basis_type_c -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_read_mo_type") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_mo_type_c -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_nucleus_charge_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_nucleus_coord_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_max_ang_mom_plus_1_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_z_core_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_ang_mom_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_ang_mom_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_nucleus_index_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ecp_exponent_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ecp_coefficient_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_power_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_power_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_index_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_basis_shell_ang_mom_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_basis_shell_factor_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_basis_shell_index_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_basis_exponent_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_basis_coefficient_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_basis_prim_factor_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_shell_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ao_shell_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_normalization_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_normalization_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_coefficient_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_occupation_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_occupation_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_rdm_1e_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_up_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_rdm_1e_up_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_dn_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_rdm_1e_dn_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_a_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_cell_a_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_b_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_cell_b_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_c_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_cell_c_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_pbc_k_point_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_pbc_k_point_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_point_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_qmc_point_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_psi_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_qmc_psi_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_e_loc_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_qmc_e_loc_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_nucleus_charge_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_nucleus_coord_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_ecp_max_ang_mom_plus_1_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_ecp_z_core_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_ang_mom_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_ecp_ang_mom_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_ecp_nucleus_index_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ecp_exponent_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ecp_coefficient_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_power_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_ecp_power_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_index_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_basis_shell_ang_mom_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_shell_factor_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_basis_shell_index_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_exponent_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_coefficient_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_prim_factor_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_shell_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: dset(*) - end function trexio_read_ao_shell_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_normalization_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_normalization_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_coefficient_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_occupation_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_occupation_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_rdm_1e_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_up_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_rdm_1e_up_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_dn_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_rdm_1e_dn_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_a_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_cell_a_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_b_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_cell_b_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_c_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_cell_c_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_pbc_k_point_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_pbc_k_point_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_point_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_qmc_point_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_psi_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_qmc_psi_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_e_loc_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_qmc_e_loc_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_charge (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_nucleus_charge -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_coord (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_nucleus_coord -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_max_ang_mom_plus_1 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_z_core (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_z_core -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_ang_mom (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_ang_mom -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_nucleus_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_nucleus_index -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ecp_exponent -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ecp_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_read_ecp_power (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ecp_power -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_basis_nucleus_index -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_basis_shell_ang_mom -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_shell_factor -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_shell_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_basis_shell_index -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_exponent -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_read_basis_prim_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_basis_prim_factor -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_shell (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: dset(*) - end function trexio_read_ao_shell -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_normalization (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_normalization -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_overlap_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_overlap_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_kinetic_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_kinetic_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_potential_n_e_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_potential_n_e_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_core_hamiltonian_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_coefficient_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_coefficient_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_occupation (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_occupation -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_overlap_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_overlap_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_kinetic_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_kinetic_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_potential_n_e_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_potential_n_e_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_core_hamiltonian_im -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_rdm_1e -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_up (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_rdm_1e_up -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_1e_dn (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_rdm_1e_dn -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_a (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_cell_a -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_b (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_cell_b -end interface - -interface - integer(trexio_exit_code) function trexio_read_cell_c (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_cell_c -end interface - -interface - integer(trexio_exit_code) function trexio_read_pbc_k_point (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_pbc_k_point -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_point (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_qmc_point -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_psi (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_qmc_psi -end interface - -interface - integer(trexio_exit_code) function trexio_read_qmc_e_loc (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_qmc_e_loc -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_ao_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_ao_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_ao_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_ao_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_mo_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_mo_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_mo_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_mo_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_rdm_2e (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_rdm_2e -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_upup (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_upup -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_rdm_2e_upup (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_rdm_2e_upup -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_dndn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_dndn -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dndn (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_rdm_2e_dndn -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_updn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_updn -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_rdm_2e_updn (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_rdm_2e_updn -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_dnup (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - real(c_double), intent(out) :: value_sparse(*) - end function trexio_read_rdm_2e_dnup -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dnup (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int32_t), intent(out) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(out) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_read_safe_rdm_2e_dnup -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_ao_2e_int_eri_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_ao_2e_int_eri_lr_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_mo_2e_int_eri_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_mo_2e_int_eri_lr_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_rdm_2e_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_upup_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_rdm_2e_upup_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_dndn_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_rdm_2e_dndn_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_updn_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_rdm_2e_updn_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_rdm_2e_dnup_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_rdm_2e_dnup_size -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_metadata_code_low -end interface - -interface - integer(trexio_exit_code) function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_metadata_author_low -end interface - -interface - integer(trexio_exit_code) function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_nucleus_label_low -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_mo_class_low -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_mo_symmetry_low -end interface - -interface - integer(trexio_exit_code) function trexio_read_state_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(out) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_read_state_label_low -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_metadata_code_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_author_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_metadata_author_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_unsafe_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_metadata_unsafe_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_electron_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_up_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_electron_up_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_dn_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_electron_dn_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_nucleus_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_repulsion_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in), value :: num - end function trexio_write_nucleus_repulsion_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_ecp_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_prim_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_basis_prim_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_basis_shell_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_ao_cartesian_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_ao_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_mo_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_state_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_pbc_periodic_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_pbc_periodic_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_num_32 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_qmc_num_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_metadata_code_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_author_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_metadata_author_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_unsafe_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_metadata_unsafe_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_electron_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_up_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_electron_up_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_dn_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_electron_dn_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_nucleus_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_repulsion_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in), value :: num - end function trexio_write_nucleus_repulsion_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_ecp_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_prim_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_basis_prim_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_basis_shell_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_ao_cartesian_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_ao_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_mo_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_state_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_pbc_periodic_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_pbc_periodic_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_num_64 (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: num - end function trexio_write_qmc_num_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_code_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_metadata_code_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_author_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_metadata_author_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_unsafe (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_metadata_unsafe -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_electron_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_up_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_electron_up_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_electron_dn_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_electron_dn_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_nucleus_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_repulsion (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in), value :: num - end function trexio_write_nucleus_repulsion -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_ecp_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_prim_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_basis_prim_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_basis_shell_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_cartesian (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_ao_cartesian -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_ao_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_mo_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_state_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_pbc_periodic (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_pbc_periodic -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: num - end function trexio_write_qmc_num -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_metadata_package_version") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_metadata_package_version_c -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_description_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_metadata_description") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_metadata_description_c -end interface - -interface - integer(trexio_exit_code) 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 - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_nucleus_point_group_c -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_basis_type") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_basis_type_c -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_type_c (trex_file, str, max_str_len) & - bind(C, name="trexio_write_mo_type") - use, intrinsic :: iso_c_binding - import - integer(trexio_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: str(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_mo_type_c -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_nucleus_charge_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_nucleus_coord_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_max_ang_mom_plus_1_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_z_core_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_ang_mom_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_ang_mom_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_nucleus_index_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ecp_exponent_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ecp_coefficient_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_power_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_power_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_index_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_basis_shell_ang_mom_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_basis_shell_factor_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_index_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_basis_shell_index_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_exponent_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_basis_exponent_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_basis_coefficient_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_basis_prim_factor_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_shell_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ao_shell_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_normalization_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_normalization_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_coefficient_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_occupation_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_occupation_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_im_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_rdm_1e_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_up_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_rdm_1e_up_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_dn_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_rdm_1e_dn_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_a_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_cell_a_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_b_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_cell_b_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_c_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_cell_c_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_pbc_k_point_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_pbc_k_point_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_point_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_qmc_point_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_psi_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_qmc_psi_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_e_loc_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_qmc_e_loc_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_nucleus_charge_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_nucleus_coord_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_ecp_max_ang_mom_plus_1_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_ecp_z_core_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_ang_mom_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_ecp_ang_mom_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_ecp_nucleus_index_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ecp_exponent_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ecp_coefficient_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_power_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_ecp_power_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_index_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_basis_shell_ang_mom_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_shell_factor_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_index_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_basis_shell_index_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_exponent_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_exponent_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_coefficient_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_prim_factor_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_shell_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in) :: dset(*) - end function trexio_write_ao_shell_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_normalization_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_normalization_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_coefficient_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_occupation_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_occupation_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_im_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_rdm_1e_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_up_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_rdm_1e_up_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_dn_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_rdm_1e_dn_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_a_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_cell_a_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_b_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_cell_b_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_c_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_cell_c_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_pbc_k_point_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_pbc_k_point_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_point_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_qmc_point_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_psi_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_qmc_psi_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_e_loc_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_qmc_e_loc_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_charge (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_nucleus_charge -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_coord (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_nucleus_coord -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_max_ang_mom_plus_1 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_z_core (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_z_core -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_ang_mom (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_ang_mom -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_nucleus_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_nucleus_index -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ecp_exponent -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ecp_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_write_ecp_power (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ecp_power -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_basis_nucleus_index -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_basis_shell_ang_mom -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_shell_factor -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_shell_index (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_basis_shell_index -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_exponent (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_exponent -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_write_basis_prim_factor (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_basis_prim_factor -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_shell (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in) :: dset(*) - end function trexio_write_ao_shell -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_normalization (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_normalization -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_overlap_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_overlap_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_kinetic_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_kinetic_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_potential_n_e_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_potential_n_e_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_core_hamiltonian_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_coefficient (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_coefficient_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_coefficient_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_occupation (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_occupation -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_overlap_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_overlap_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_kinetic_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_kinetic_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_potential_n_e_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_potential_n_e_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_core_hamiltonian_im (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_core_hamiltonian_im -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_rdm_1e -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_up (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_rdm_1e_up -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_1e_dn (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_rdm_1e_dn -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_a (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_cell_a -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_b (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_cell_b -end interface - -interface - integer(trexio_exit_code) function trexio_write_cell_c (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_cell_c -end interface - -interface - integer(trexio_exit_code) function trexio_write_pbc_k_point (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_pbc_k_point -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_point (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_qmc_point -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_psi (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_qmc_psi -end interface - -interface - integer(trexio_exit_code) function trexio_write_qmc_e_loc (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_qmc_e_loc -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_ao_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_ao_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_ao_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_ao_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_mo_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_mo_2e_int_eri -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_mo_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri_lr (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_mo_2e_int_eri_lr -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_2e (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_rdm_2e (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_rdm_2e -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_2e_upup (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_upup -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_rdm_2e_upup (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_rdm_2e_upup -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_2e_dndn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_dndn -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dndn (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_rdm_2e_dndn -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_2e_updn (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_updn -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_rdm_2e_updn (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_rdm_2e_updn -end interface - -interface - integer(trexio_exit_code) function trexio_write_rdm_2e_dnup (trex_file, & - offset_file, buffer_size, & - index_sparse, value_sparse) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - real(c_double), intent(in) :: value_sparse(*) - end function trexio_write_rdm_2e_dnup -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dnup (trex_file, & - offset_file, buffer_size, & - index_sparse, index_size, & - value_sparse, value_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int32_t), intent(in) :: index_sparse(*) - integer(c_int64_t), intent(in), value :: index_size - real(c_double), intent(in) :: value_sparse(*) - integer(c_int64_t), intent(in), value :: value_size - end function trexio_write_safe_rdm_2e_dnup -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_metadata_code_low -end interface - -interface - integer(trexio_exit_code) function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_metadata_author_low -end interface - -interface - integer(trexio_exit_code) function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_nucleus_label_low -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_mo_class_low -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_mo_symmetry_low -end interface - -interface - integer(trexio_exit_code) function trexio_write_state_label_low (trex_file, dset, max_str_len) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - character(kind=c_char), intent(in) :: dset(*) - integer(c_int32_t), intent(in), value :: max_str_len - end function trexio_write_state_label_low -end interface - -interface - integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_determinant_list -end interface - -interface - integer(trexio_exit_code) function trexio_has_determinant_coefficient (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_determinant_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_get_int64_num (trex_file, num) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(out) :: num - end function trexio_get_int64_num -end interface -interface - integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, & - offset_file, buffer_size, list) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int64_t), intent(out) :: list(*) - end function trexio_read_determinant_list -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, & - offset_file, buffer_size, & - list, list_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - integer(c_int64_t), intent(out) :: list(*) - integer(c_int64_t), intent(in), value :: list_size - end function trexio_read_safe_determinant_list -end interface - -interface - integer(trexio_exit_code) function trexio_read_safe_determinant_coefficient (trex_file, & - offset_file, buffer_size, & - coefficient, coefficient_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - real(c_double), intent(out) :: coefficient(*) - integer(c_int64_t), intent(in), value :: coefficient_size - end function trexio_read_safe_determinant_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_read_determinant_coefficient(trex_file, & - offset_file, buffer_size, coefficient) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(inout) :: buffer_size - real(c_double), intent(out) :: coefficient(*) - end function trexio_read_determinant_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_read_determinant_coefficient_size (trex_file, & - size_max) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(out) :: size_max - end function trexio_read_determinant_coefficient_size -end interface -interface - integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, & - offset_file, buffer_size, list) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int64_t), intent(in) :: list(*) - end function trexio_write_determinant_list -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, & - offset_file, buffer_size, & - list, list_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - integer(c_int64_t), intent(in) :: list(*) - integer(c_int64_t), intent(in), value :: list_size - end function trexio_write_safe_determinant_list -end interface - -interface - integer(trexio_exit_code) function trexio_write_determinant_coefficient(trex_file, & - offset_file, buffer_size, coefficient) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - real(c_double), intent(in) :: coefficient(*) - end function trexio_write_determinant_coefficient -end interface - -interface - integer(trexio_exit_code) function trexio_write_safe_determinant_coefficient (trex_file, & - offset_file, buffer_size, & - coefficient, coefficient_size) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int64_t), intent(in), value :: offset_file - integer(c_int64_t), intent(in), value :: buffer_size - real(c_double), intent(in) :: coefficient(*) - integer(c_int64_t), intent(in), value :: coefficient_size - end function trexio_write_safe_determinant_coefficient -end interface -contains - integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - character(len=*), intent(in) :: filename - character, intent(in), value :: mode - integer(trexio_back_end_t), intent(in), value :: back_end - integer(trexio_exit_code), intent(out) :: rc_open - character(len=len_trim(filename)+1) :: filename_c - integer(trexio_exit_code) :: rc - - filename_c = trim(filename) // c_null_char - trexio_open = trexio_open_c(filename_c, mode, back_end, rc_open) - if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) 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 - -integer(trexio_exit_code) function trexio_inquire (filename) - use, intrinsic :: iso_c_binding - implicit none - character(len=*), intent(in) :: filename - character(len=len_trim(filename)+1) :: filename_c - - filename_c = trim(filename) // c_null_char - trexio_inquire = trexio_inquire_c(filename_c) -end function trexio_inquire - -integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num) - use, intrinsic :: iso_c_binding - implicit none - - integer(c_int32_t), intent(in), value :: N_int - integer(c_int64_t), intent(in) :: d1(*) - integer(c_int32_t), intent(out) :: list(*) - integer(c_int32_t), intent(out) :: occupied_num - - integer :: i - - trexio_to_orbital_list = trexio_to_orbital_list_c(N_int, d1, list, occupied_num) - if (trexio_to_orbital_list /= TREXIO_SUCCESS) then - return - endif - - do i = 1,occupied_num - list(i) = list(i) + 1 - enddo -end function trexio_to_orbital_list - - -integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) - use, intrinsic :: iso_c_binding - implicit none - integer(c_int32_t), intent(in), value :: N_int - integer(c_int64_t), intent(in) :: d1(*) - integer(c_int32_t), intent(out) :: list_up(*) - integer(c_int32_t), intent(out) :: list_dn(*) - integer(c_int32_t), intent(out) :: occ_num_up - integer(c_int32_t), intent(out) :: occ_num_dn - - integer :: i - - trexio_to_orbital_list_up_dn = trexio_to_orbital_list_up_dn_c(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) - if (trexio_to_orbital_list_up_dn /= TREXIO_SUCCESS) then - return - endif - - do i = 1,occ_num_up - list_up(i) = list_up(i) + 1 - enddo - do i = 1,occ_num_dn - list_dn(i) = list_dn(i) + 1 - enddo -end function trexio_to_orbital_list_up_dn - -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(c_int64_t), 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(c_int64_t) :: 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(c_int64_t), 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(kind=c_char), intent(in) :: str_flat(*) - character(len=*), intent(inout) :: str_array(*) - - character(len=max_len_str) :: tmp_str - integer(c_int64_t) :: i, j, k, ind, len_flat - - len_flat = (max_len_str+1)*max_num_str + 1 - - ind=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 - 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) - stop 1 - endif - -end subroutine trexio_assert -integer(trexio_exit_code) function trexio_read_metadata_package_version (trex_file, str, max_str_len) - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character, intent(out) :: str(*) - - trexio_read_metadata_package_version = trexio_read_metadata_package_version_c(trex_file, str, max_str_len) - -end function trexio_read_metadata_package_version - -integer(trexio_exit_code) function trexio_read_metadata_description (trex_file, str, max_str_len) - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_read_nucleus_point_group (trex_file, str, max_str_len) - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_read_basis_type (trex_file, str, max_str_len) - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_read_mo_type (trex_file, str, max_str_len) - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_read_metadata_code (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(c_int64_t) :: metadata_code_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_read_metadata_author (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(c_int64_t) :: metadata_author_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_read_nucleus_label (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(c_int64_t) :: nucleus_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_read_mo_class (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(c_int64_t) :: mo_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_read_mo_symmetry (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(c_int64_t) :: mo_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_read_state_label (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(inout) :: dset(*) - - character, allocatable :: str_compiled(:) - integer(c_int64_t) :: state_num - integer(trexio_exit_code) :: rc - - rc = trexio_read_state_num_64(trex_file, state_num) - if (rc /= TREXIO_SUCCESS) trexio_read_state_label = rc - - allocate(str_compiled(state_num*(max_str_len+1)+1)) - - rc = trexio_read_state_label_low(trex_file, str_compiled, max_str_len) - if (rc /= TREXIO_SUCCESS) then - deallocate(str_compiled) - trexio_read_state_label = rc - else - call trexio_str2strarray(str_compiled, state_num, max_str_len, dset) - deallocate(str_compiled) - trexio_read_state_label = TREXIO_SUCCESS - endif - -end function trexio_read_state_label - -integer(trexio_exit_code) function trexio_write_metadata_package_version (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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_package_version = trexio_write_metadata_package_version_c(trex_file, str_c, max_str_len) - -end function trexio_write_metadata_package_version - -integer(trexio_exit_code) function trexio_write_metadata_description (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_write_nucleus_point_group (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_write_basis_type (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_write_mo_type (trex_file, str, max_str_len) - use, intrinsic :: iso_c_binding, only : c_null_char - implicit none - integer(trexio_t), intent(in), value :: trex_file - integer(c_int32_t), 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(trexio_exit_code) function trexio_write_metadata_code (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(c_int64_t) :: metadata_code_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_write_metadata_author (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(c_int64_t) :: metadata_author_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_write_nucleus_label (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(c_int64_t) :: nucleus_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_write_mo_class (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(c_int64_t) :: mo_num - integer(trexio_exit_code) :: 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(trexio_exit_code) function trexio_write_mo_symmetry (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(c_int64_t) :: mo_num - integer(trexio_exit_code) :: 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 - -integer(trexio_exit_code) function trexio_write_state_label (trex_file, dset, max_str_len) - implicit none - integer(c_int64_t), intent(in), value :: trex_file - integer(c_int32_t), intent(in), value :: max_str_len - character(len=*), intent(in) :: dset(*) - - character(len=:), allocatable :: str_compiled - integer(c_int64_t) :: state_num - integer(trexio_exit_code) :: rc - - rc = trexio_read_state_num_64(trex_file, state_num) - if (rc /= TREXIO_SUCCESS) then - trexio_write_state_label = rc - else - call trexio_strarray2str(dset, state_num, max_str_len, str_compiled) - trexio_write_state_label = trexio_write_state_label_low(trex_file, str_compiled, max_str_len) - endif - -end function trexio_write_state_label - -end module trexio diff --git a/devel/trexio/trexio_module.F90 b/devel/trexio/trexio_module.F90 new file mode 100644 index 0000000..acd0849 --- /dev/null +++ b/devel/trexio/trexio_module.F90 @@ -0,0 +1 @@ +#include "trexio_f.f90" diff --git a/devel/trexio/uninstall b/devel/trexio/uninstall index 51d6759..ab20729 100755 --- a/devel/trexio/uninstall +++ b/devel/trexio/uninstall @@ -12,9 +12,9 @@ scripts_list="qp_import_trexio.py " # Destroy ONLY the symbolic link for the scripts to be used in the # ${QP_ROOT}/scripts/ directory. - for i in $scripts_list - do +for i in $scripts_list +do find ${QP_ROOT}/scripts/$i -type l -delete - done +done