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https://gitlab.com/scemama/qp_plugins_scemama.git
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2130 lines
80 KiB
Fortran
2130 lines
80 KiB
Fortran
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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 = 4
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integer, parameter :: TREXIO_HDF5 = 0
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integer, parameter :: TREXIO_TEXT = 1
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! integer, parameter :: TREXIO_JSON = 2
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integer, parameter :: TREXIO_INVALID_BACK_END = 2
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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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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, intent(out) :: string(128)
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end subroutine trexio_string_of_error
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end interface
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interface
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integer(8) function trexio_open_c (filename, mode, backend) bind(C, name="trexio_open")
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use, intrinsic :: iso_c_binding
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character(kind=c_char), dimension(*) :: filename
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character, intent(in), value :: mode
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integer, intent(in), value :: backend
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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 function trexio_close (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), 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 function trexio_has_nucleus_charge (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_nucleus_charge
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end interface
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interface
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integer function trexio_has_nucleus_coord (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_nucleus_coord
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end interface
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interface
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integer function trexio_has_ecp_lmax_plus_1 (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_lmax_plus_1
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end interface
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interface
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integer function trexio_has_ecp_z_core (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_z_core
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end interface
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interface
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integer function trexio_has_ecp_local_n (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_local_n
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end interface
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interface
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integer function trexio_has_ecp_local_exponent (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_local_exponent
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end interface
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interface
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integer function trexio_has_ecp_local_coef (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_local_coef
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end interface
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interface
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integer function trexio_has_ecp_local_power (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_local_power
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end interface
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interface
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integer function trexio_has_ecp_non_local_n (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_non_local_n
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end interface
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interface
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integer function trexio_has_ecp_non_local_exponent (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_non_local_exponent
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end interface
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interface
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integer function trexio_has_ecp_non_local_coef (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_non_local_coef
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end interface
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interface
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integer function trexio_has_ecp_non_local_power (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_non_local_power
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end interface
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interface
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integer function trexio_has_basis_shell_factor (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_shell_factor
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end interface
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interface
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integer function trexio_has_basis_shell_center (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_shell_center
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end interface
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interface
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integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_shell_ang_mom
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end interface
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interface
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integer function trexio_has_basis_shell_prim_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_shell_prim_num
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end interface
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interface
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integer function trexio_has_basis_prim_index (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_prim_index
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end interface
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interface
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integer function trexio_has_basis_exponent (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_exponent
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end interface
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interface
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integer function trexio_has_basis_coefficient (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_basis_coefficient
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end interface
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interface
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integer function trexio_has_ao_shell (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_shell
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end interface
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interface
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integer function trexio_has_ao_normalization (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_normalization
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end interface
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interface
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integer function trexio_has_ao_1e_int_overlap (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_1e_int_overlap
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end interface
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interface
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integer function trexio_has_ao_1e_int_kinetic (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_1e_int_kinetic
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end interface
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interface
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integer function trexio_has_ao_1e_int_potential (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_1e_int_potential
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end interface
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interface
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integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_1e_int_ecp_local
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end interface
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interface
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integer function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_1e_int_ecp_non_local
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end interface
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interface
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integer function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_1e_int_core_hamiltonian
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end interface
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interface
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integer function trexio_has_ao_2e_int_eri (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ao_2e_int_eri
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end interface
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interface
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integer function trexio_has_mo_coef (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_coef
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end interface
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interface
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integer function trexio_has_mo_occupation (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_occupation
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end interface
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interface
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integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_1e_int_kinetic
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end interface
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interface
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integer function trexio_has_mo_1e_int_potential (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_1e_int_potential
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end interface
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interface
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integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_1e_int_ecp_local
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end interface
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interface
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integer function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_1e_int_ecp_non_local
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end interface
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interface
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integer function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_1e_int_core_hamiltonian
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end interface
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interface
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integer function trexio_has_mo_2e_int_eri (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_mo_2e_int_eri
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end interface
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interface
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integer function trexio_has_nucleus_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), 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 function trexio_has_ecp_local_num_n_max (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_local_num_n_max
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end interface
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interface
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integer function trexio_has_ecp_non_local_num_n_max (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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end function trexio_has_ecp_non_local_num_n_max
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end interface
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interface
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integer function trexio_has_basis_shell_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), 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 function trexio_has_basis_prim_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), 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 function trexio_has_ao_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), 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 function trexio_has_mo_num (trex_file) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), 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 function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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real(4), intent(out) :: dset(*)
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end function trexio_read_nucleus_charge_32
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end interface
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interface
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integer function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C)
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use, intrinsic :: iso_c_binding
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integer(8), intent(in), value :: trex_file
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real(4), intent(out) :: dset(*)
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|
|
end function trexio_read_nucleus_coord_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_lmax_plus_1_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_lmax_plus_1_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_z_core_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_n_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_n_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_exponent_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_exponent_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_coef_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_coef_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_power_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_power_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_n_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_n_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_exponent_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_exponent_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_coef_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_coef_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_power_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_power_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_factor_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_center_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_center_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_ang_mom_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_prim_num_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_prim_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_prim_index_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_prim_index_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_exponent_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_exponent_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_coefficient_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_shell_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_normalization_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_normalization_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_overlap_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_kinetic_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_potential_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_potential_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_ecp_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_ecp_non_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_core_hamiltonian_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_2e_int_eri_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_2e_int_eri_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_coef_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_coef_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_occupation_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_kinetic_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_potential_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_potential_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_ecp_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_ecp_non_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_core_hamiltonian_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_2e_int_eri_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_2e_int_eri_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_nucleus_charge_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_nucleus_coord_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_lmax_plus_1_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_lmax_plus_1_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_z_core_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_n_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_n_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_exponent_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_exponent_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_coef_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_coef_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_power_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_power_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_n_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_n_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_exponent_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_exponent_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_coef_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_coef_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_power_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_power_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_factor_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_center_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_center_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_ang_mom_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_prim_num_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_prim_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_prim_index_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_prim_index_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_exponent_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_exponent_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_coefficient_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_shell_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_normalization_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_normalization_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_overlap_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_kinetic_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_potential_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_potential_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_ecp_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_ecp_non_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_core_hamiltonian_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_2e_int_eri_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_2e_int_eri_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_coef_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_coef_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_occupation_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_kinetic_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_potential_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_potential_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_ecp_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_ecp_non_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_core_hamiltonian_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_2e_int_eri_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_2e_int_eri_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_charge (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_nucleus_charge
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_coord (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_nucleus_coord
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_lmax_plus_1
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_z_core (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_z_core
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_n (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_n
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_exponent (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_exponent
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_coef (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_coef
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_power (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_local_power
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_n (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_n
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_exponent (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_exponent
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_coef (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_coef
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ecp_non_local_power
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_factor
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_center (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_center
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_ang_mom
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_prim_num (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_shell_prim_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_prim_index (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_prim_index
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_exponent (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_exponent
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_coefficient (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_basis_coefficient
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_shell (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_shell
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_normalization (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_normalization
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_overlap
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_kinetic
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_potential (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_potential
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_ecp_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_ecp_non_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_ecp_non_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_1e_int_core_hamiltonian
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_2e_int_eri (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_ao_2e_int_eri
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_coef (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_coef
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_occupation (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_occupation
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_kinetic
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_potential (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_potential
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_ecp_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_ecp_non_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_ecp_non_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_1e_int_core_hamiltonian
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_2e_int_eri (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(out) :: dset(*)
|
||
|
|
end function trexio_read_mo_2e_int_eri
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_nucleus_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_num_n_max_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_ecp_local_num_n_max_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_num_n_max_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_ecp_non_local_num_n_max_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_basis_shell_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_prim_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_basis_prim_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_ao_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_mo_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_nucleus_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_num_n_max_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_ecp_local_num_n_max_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_num_n_max_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_ecp_non_local_num_n_max_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_basis_shell_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_prim_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_basis_prim_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_ao_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(out) :: num
|
||
|
|
end function trexio_read_mo_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_nucleus_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_nucleus_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_local_num_n_max (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_ecp_local_num_n_max
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ecp_non_local_num_n_max (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_ecp_non_local_num_n_max
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_shell_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_basis_shell_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_basis_prim_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_basis_prim_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_ao_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_ao_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_read_mo_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(out) :: num
|
||
|
|
end function trexio_read_mo_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_nucleus_charge_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_nucleus_coord_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_lmax_plus_1_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_lmax_plus_1_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_z_core_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_n_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_n_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_exponent_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_exponent_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_coef_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_coef_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_power_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_power_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_n_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_n_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_exponent_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_exponent_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_coef_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_coef_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_power_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_power_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_factor_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_center_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_center_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_ang_mom_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_prim_num_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_prim_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_prim_index_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_prim_index_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_exponent_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_exponent_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_coefficient_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_shell_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_normalization_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_normalization_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_overlap_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_kinetic_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_potential_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_potential_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_ecp_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_ecp_non_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_core_hamiltonian_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_2e_int_eri_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_2e_int_eri_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_coef_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_coef_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_occupation_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_kinetic_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_potential_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_potential_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_ecp_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_ecp_non_local_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_core_hamiltonian_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_2e_int_eri_32 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(4), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_2e_int_eri_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_nucleus_charge_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_nucleus_coord_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_lmax_plus_1_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_lmax_plus_1_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_z_core_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_n_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_n_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_exponent_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_exponent_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_coef_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_coef_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_power_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_power_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_n_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_n_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_exponent_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_exponent_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_coef_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_coef_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_power_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_power_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_factor_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_center_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_center_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_ang_mom_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_prim_num_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_prim_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_prim_index_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_prim_index_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_exponent_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_exponent_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_coefficient_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_shell_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_normalization_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_normalization_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_overlap_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_kinetic_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_potential_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_potential_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_ecp_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_ecp_non_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_core_hamiltonian_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_2e_int_eri_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_2e_int_eri_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_coef_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_coef_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_occupation_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_kinetic_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_potential_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_potential_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_ecp_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_ecp_non_local_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_core_hamiltonian_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_2e_int_eri_64 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_2e_int_eri_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_charge (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_nucleus_charge
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_coord (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_nucleus_coord
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_lmax_plus_1
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_z_core (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_z_core
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_n (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_n
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_exponent (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_exponent
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_coef (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_coef
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_power (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_local_power
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_n (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_n
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_exponent (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_exponent
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_coef (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_coef
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ecp_non_local_power
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_factor
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_center (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_center
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_ang_mom
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_prim_num (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_shell_prim_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_prim_index (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_prim_index
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_exponent (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_exponent
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_coefficient (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_basis_coefficient
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_shell (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_shell
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_normalization (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_normalization
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_overlap
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_kinetic
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_potential (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_potential
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_ecp_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_ecp_non_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_ecp_non_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_1e_int_core_hamiltonian
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_2e_int_eri (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_ao_2e_int_eri
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_coef (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_coef
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_occupation (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_occupation
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_kinetic
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_potential (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_potential
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_ecp_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_ecp_non_local (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_ecp_non_local
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_1e_int_core_hamiltonian
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_2e_int_eri (trex_file, dset) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
real(8), intent(in) :: dset(*)
|
||
|
|
end function trexio_write_mo_2e_int_eri
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_nucleus_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_num_n_max_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_ecp_local_num_n_max_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_num_n_max_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_ecp_non_local_num_n_max_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_basis_shell_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_prim_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_basis_prim_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_ao_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_num_32 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_mo_num_32
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_nucleus_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_num_n_max_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_ecp_local_num_n_max_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_num_n_max_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_ecp_non_local_num_n_max_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_basis_shell_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_prim_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_basis_prim_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_ao_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_num_64 (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(8), intent(in), value :: num
|
||
|
|
end function trexio_write_mo_num_64
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_nucleus_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_nucleus_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_local_num_n_max (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_ecp_local_num_n_max
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ecp_non_local_num_n_max (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_ecp_non_local_num_n_max
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_shell_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_basis_shell_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_basis_prim_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_basis_prim_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_ao_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_ao_num
|
||
|
|
end interface
|
||
|
|
interface
|
||
|
|
integer function trexio_write_mo_num (trex_file, num) bind(C)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
integer(8), intent(in), value :: trex_file
|
||
|
|
integer(4), intent(in), value :: num
|
||
|
|
end function trexio_write_mo_num
|
||
|
|
end interface
|
||
|
|
contains
|
||
|
|
integer(8) function trexio_open (filename, mode, backend)
|
||
|
|
use, intrinsic :: iso_c_binding
|
||
|
|
implicit none
|
||
|
|
character(len=*) :: filename
|
||
|
|
character, intent(in), value :: mode
|
||
|
|
integer, intent(in), value :: backend
|
||
|
|
character(len=len_trim(filename)+1) :: filename_c
|
||
|
|
|
||
|
|
filename_c = trim(filename) // c_null_char
|
||
|
|
trexio_open = trexio_open_c(filename_c, mode, backend)
|
||
|
|
end function trexio_open
|
||
|
|
|
||
|
|
end module trexio
|