mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-11-07 22:53:42 +01:00
5249 lines
188 KiB
Fortran
5249 lines
188 KiB
Fortran
module trexio
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use, intrinsic :: iso_c_binding
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implicit none
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integer, parameter :: trexio_exit_code = c_int32_t
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integer, parameter :: trexio_back_end_t = c_int32_t
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integer, parameter :: trexio_t = c_int64_t
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character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line
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integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1
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integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5
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integer(trexio_exit_code), parameter :: TREXIO_END = 6
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integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7
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integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9
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integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10
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integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12
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integer(trexio_exit_code), parameter :: TREXIO_ATTR_ALREADY_EXISTS = 13
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integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14
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integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15
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integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16
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integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17
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integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18
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integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19
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integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20
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integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21
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integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22
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integer(trexio_exit_code), parameter :: TREXIO_UNSAFE_ARRAY_DIM = 23
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integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24
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integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25
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integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_6 = 27
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_7 = 28
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_8 = 29
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30
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integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31
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integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34
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integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35
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integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36
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interface
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subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f')
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_exit_code), intent(in), value :: error
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character(kind=c_char), intent(out) :: string(128)
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end subroutine trexio_string_of_error
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end interface
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integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0
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integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1
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! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2
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integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2
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integer(trexio_back_end_t), parameter :: TREXIO_AUTO = TREXIO_INVALID_BACK_END
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interface
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logical(c_bool) function trexio_has_back_end (back_end) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_back_end_t), intent(in), value :: back_end
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end function trexio_has_back_end
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end interface
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interface
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logical(c_bool) function trexio_has_backend (back_end) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_back_end_t), intent(in), value :: back_end
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end function trexio_has_backend
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end interface
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interface
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integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open")
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use, intrinsic :: iso_c_binding
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import
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character(kind=c_char), dimension(*) :: filename
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character(kind=c_char), intent(in), value :: mode
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integer(trexio_back_end_t), intent(in), value :: back_end
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integer(trexio_exit_code), intent(out) :: rc_open
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end function trexio_open_c
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end interface
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interface
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integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_set_one_based
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end interface
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interface
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integer(trexio_exit_code) function trexio_close (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_close
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end interface
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interface
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integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire")
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use, intrinsic :: iso_c_binding
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import
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character(kind=c_char), dimension(*) :: filename
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end function trexio_inquire_c
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end interface
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interface
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integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(in), value :: state
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end function trexio_set_state
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end interface
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interface
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integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(out) :: state
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end function trexio_get_state
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end interface
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interface
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integer function trexio_info () bind(C)
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use, intrinsic :: iso_c_binding
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end function trexio_info
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end interface
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interface
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integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int32_t), intent(in), value :: N_int
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integer(c_int64_t), intent(in) :: d1(*)
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integer(c_int32_t), intent(out) :: list(*)
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integer(c_int32_t), intent(inout) :: occupied_num
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end function trexio_to_orbital_list
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end interface
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interface
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integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int32_t), intent(in), value :: N_int
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integer(c_int64_t), intent(in) :: d1(*)
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integer(c_int32_t), intent(out) :: list_up(*)
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integer(c_int32_t), intent(out) :: list_dn(*)
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integer(c_int32_t), intent(inout) :: occ_num_up
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integer(c_int32_t), intent(inout) :: occ_num_dn
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end function trexio_to_orbital_list_up_dn
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end interface
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character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0"
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integer :: TREXIO_VERSION_MAJOR = 2
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integer :: TREXIO_VERSION_MINOR = 2
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integer :: TREXIO_VERSION_PATCH = 0
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character(len = 64) :: TREXIO_GIT_HASH = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6"
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interface
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integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_metadata
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_electron (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_electron
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_nucleus (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_nucleus
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_ecp (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_ecp
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_basis (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_basis
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_ao (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_ao
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_ao_1e_int (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_ao_1e_int
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_ao_2e_int (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_ao_2e_int
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_mo (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_mo
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_mo_1e_int (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_mo_1e_int
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_mo_2e_int (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_mo_2e_int
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_determinant (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_determinant
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_state (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_state
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_rdm
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end interface
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interface
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integer(trexio_exit_code) function trexio_delete_qmc (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(trexio_t), intent(in), value :: trex_file
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end function trexio_delete_qmc
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_metadata_code_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_metadata_author_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_metadata_author_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_metadata_unsafe (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_metadata_unsafe
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_electron_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_electron_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_electron_up_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_electron_dn_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_electron_dn_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_nucleus_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_nucleus_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_nucleus_repulsion (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_nucleus_repulsion
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_ecp_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_ecp_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_basis_prim_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_basis_prim_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_basis_shell_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_basis_shell_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_ao_cartesian (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_ao_cartesian
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_ao_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_ao_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_mo_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_mo_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_determinant_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_determinant_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_state_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_state_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_qmc_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer(c_int64_t), intent(in), value :: trex_file
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end function trexio_has_qmc_num
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end interface
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interface
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integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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import
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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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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(in), value :: num
|
|
end function trexio_write_determinant_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_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_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(in), value :: num
|
|
end function trexio_write_determinant_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_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_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(in), value :: num
|
|
end function trexio_write_determinant_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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
|
|
|
|
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)
|
|
error 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)
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trexio_write_metadata_code = trexio_write_metadata_code_low(trex_file, str_compiled, max_str_len)
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endif
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end function trexio_write_metadata_code
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integer(trexio_exit_code) function trexio_write_metadata_author (trex_file, dset, max_str_len)
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implicit none
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integer(c_int64_t), intent(in), value :: trex_file
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integer(c_int32_t), intent(in), value :: max_str_len
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character(len=*), intent(in) :: dset(*)
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|
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character(len=:), allocatable :: str_compiled
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integer(c_int64_t) :: metadata_author_num
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integer(trexio_exit_code) :: rc
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|
|
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rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num)
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if (rc /= TREXIO_SUCCESS) then
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trexio_write_metadata_author = rc
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else
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call trexio_strarray2str(dset, metadata_author_num, max_str_len, str_compiled)
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trexio_write_metadata_author = trexio_write_metadata_author_low(trex_file, str_compiled, max_str_len)
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endif
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|
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end function trexio_write_metadata_author
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integer(trexio_exit_code) function trexio_write_nucleus_label (trex_file, dset, max_str_len)
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implicit none
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|
integer(c_int64_t), intent(in), value :: trex_file
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|
integer(c_int32_t), intent(in), value :: max_str_len
|
|
character(len=*), intent(in) :: dset(*)
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|
|
|
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
|
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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)
|
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endif
|
|
|
|
end function trexio_write_nucleus_label
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|
|
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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
|