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qp_plugins_scemama/devel/trexio/trexio_f.f90

2283 lines
86 KiB
Fortran

module trexio
use, intrinsic :: iso_c_binding
implicit none
integer, parameter :: trexio_exit_code = 4
integer, parameter :: TREXIO_HDF5 = 0
integer, parameter :: TREXIO_TEXT = 1
! integer, parameter :: TREXIO_JSON = 2
integer, parameter :: TREXIO_INVALID_BACK_END = 2
integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1
integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5
integer(trexio_exit_code), parameter :: TREXIO_END = 6
integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7
integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8
integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9
integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10
integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11
integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12
integer(trexio_exit_code), parameter :: TREXIO_NUM_ALREADY_EXISTS = 13
integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 14
integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 15
integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 16
integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 17
integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 18
integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 19
integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 20
integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 21
interface
subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f')
use, intrinsic :: iso_c_binding
import
integer (trexio_exit_code), intent(in), value :: error
character, intent(out) :: string(128)
end subroutine trexio_string_of_error
end interface
interface
integer(8) function trexio_open_c (filename, mode, backend) bind(C, name="trexio_open")
use, intrinsic :: iso_c_binding
character(kind=c_char), dimension(*) :: filename
character, intent(in), value :: mode
integer, intent(in), value :: backend
end function trexio_open_c
end interface
interface
integer function trexio_close (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_close
end interface
interface
integer function trexio_has_nucleus_charge (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_nucleus_charge
end interface
interface
integer function trexio_has_nucleus_coord (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_nucleus_coord
end interface
interface
integer function trexio_has_ecp_lmax_plus_1 (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_lmax_plus_1
end interface
interface
integer function trexio_has_ecp_z_core (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_z_core
end interface
interface
integer function trexio_has_ecp_local_n (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_local_n
end interface
interface
integer function trexio_has_ecp_local_exponent (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_local_exponent
end interface
interface
integer function trexio_has_ecp_local_coef (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_local_coef
end interface
interface
integer function trexio_has_ecp_local_power (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_local_power
end interface
interface
integer function trexio_has_ecp_non_local_n (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_non_local_n
end interface
interface
integer function trexio_has_ecp_non_local_exponent (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_non_local_exponent
end interface
interface
integer function trexio_has_ecp_non_local_coef (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_non_local_coef
end interface
interface
integer function trexio_has_ecp_non_local_power (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_non_local_power
end interface
interface
integer function trexio_has_basis_shell_factor (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_shell_factor
end interface
interface
integer function trexio_has_basis_shell_center (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_shell_center
end interface
interface
integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_shell_ang_mom
end interface
interface
integer function trexio_has_basis_shell_prim_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_shell_prim_num
end interface
interface
integer function trexio_has_basis_prim_index (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_prim_index
end interface
interface
integer function trexio_has_basis_exponent (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_exponent
end interface
interface
integer function trexio_has_basis_coefficient (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_coefficient
end interface
interface
integer function trexio_has_ao_shell (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_shell
end interface
interface
integer function trexio_has_ao_normalization (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_normalization
end interface
interface
integer function trexio_has_ao_1e_int_overlap (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_overlap
end interface
interface
integer function trexio_has_ao_1e_int_kinetic (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_kinetic
end interface
interface
integer function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_potential_n_e
end interface
interface
integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_ecp_local
end interface
interface
integer function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_ecp_non_local
end interface
interface
integer function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_core_hamiltonian
end interface
interface
integer function trexio_has_ao_2e_int_eri (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_2e_int_eri
end interface
interface
integer function trexio_has_mo_coef (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_coef
end interface
interface
integer function trexio_has_mo_occupation (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_occupation
end interface
interface
integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_1e_int_kinetic
end interface
interface
integer function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_1e_int_potential_n_e
end interface
interface
integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_1e_int_ecp_local
end interface
interface
integer function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_1e_int_ecp_non_local
end interface
interface
integer function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_1e_int_core_hamiltonian
end interface
interface
integer function trexio_has_mo_2e_int_eri (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_2e_int_eri
end interface
interface
integer function trexio_has_electron_up_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_electron_up_num
end interface
interface
integer function trexio_has_electron_dn_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_electron_dn_num
end interface
interface
integer function trexio_has_ao_cartesian (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_cartesian
end interface
interface
integer function trexio_has_nucleus_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_nucleus_num
end interface
interface
integer function trexio_has_ecp_local_num_n_max (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_local_num_n_max
end interface
interface
integer function trexio_has_ecp_non_local_num_n_max (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ecp_non_local_num_n_max
end interface
interface
integer function trexio_has_basis_shell_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_shell_num
end interface
interface
integer function trexio_has_basis_prim_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_basis_prim_num
end interface
interface
integer function trexio_has_ao_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_ao_num
end interface
interface
integer function trexio_has_mo_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
end function trexio_has_mo_num
end interface
interface
integer function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_nucleus_charge_32
end interface
interface
integer function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_nucleus_coord_32
end interface
interface
integer function trexio_read_ecp_lmax_plus_1_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: dset(*)
end function trexio_read_ecp_lmax_plus_1_32
end interface
interface
integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
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_n_e_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_potential_n_e_32
end interface
interface
integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_ecp_local_32
end interface
interface
integer function trexio_read_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_ecp_non_local_32
end interface
interface
integer function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_core_hamiltonian_32
end interface
interface
integer function trexio_read_ao_2e_int_eri_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_ao_2e_int_eri_32
end interface
interface
integer function trexio_read_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_n_e_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_potential_n_e_32
end interface
interface
integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_ecp_local_32
end interface
interface
integer function trexio_read_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_ecp_non_local_32
end interface
interface
integer function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_core_hamiltonian_32
end interface
interface
integer function trexio_read_mo_2e_int_eri_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri_32
end interface
interface
integer function trexio_read_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_n_e_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_potential_n_e_64
end interface
interface
integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_ecp_local_64
end interface
interface
integer function trexio_read_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_ecp_non_local_64
end interface
interface
integer function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_core_hamiltonian_64
end interface
interface
integer function trexio_read_ao_2e_int_eri_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_2e_int_eri_64
end interface
interface
integer function trexio_read_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_n_e_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_potential_n_e_64
end interface
interface
integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_ecp_local_64
end interface
interface
integer function trexio_read_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_ecp_non_local_64
end interface
interface
integer function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_core_hamiltonian_64
end interface
interface
integer function trexio_read_mo_2e_int_eri_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri_64
end interface
interface
integer function trexio_read_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_n_e (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_potential_n_e
end interface
interface
integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_ecp_local
end interface
interface
integer function trexio_read_ao_1e_int_ecp_non_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_ecp_non_local
end interface
interface
integer function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_core_hamiltonian
end interface
interface
integer function trexio_read_ao_2e_int_eri (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_ao_2e_int_eri
end interface
interface
integer function trexio_read_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_n_e (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_potential_n_e
end interface
interface
integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_ecp_local
end interface
interface
integer function trexio_read_mo_1e_int_ecp_non_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_ecp_non_local
end interface
interface
integer function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_core_hamiltonian
end interface
interface
integer function trexio_read_mo_2e_int_eri (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri
end interface
interface
integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: num
end function trexio_read_electron_up_num_32
end interface
interface
integer function trexio_read_electron_dn_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: num
end function trexio_read_electron_dn_num_32
end interface
interface
integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: num
end function trexio_read_ao_cartesian_32
end interface
interface
integer function trexio_read_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_electron_up_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(out) :: num
end function trexio_read_electron_up_num_64
end interface
interface
integer function trexio_read_electron_dn_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(out) :: num
end function trexio_read_electron_dn_num_64
end interface
interface
integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(out) :: num
end function trexio_read_ao_cartesian_64
end interface
interface
integer function trexio_read_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_electron_up_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: num
end function trexio_read_electron_up_num
end interface
interface
integer function trexio_read_electron_dn_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: num
end function trexio_read_electron_dn_num
end interface
interface
integer function trexio_read_ao_cartesian (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(out) :: num
end function trexio_read_ao_cartesian
end interface
interface
integer function trexio_read_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_n_e_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_potential_n_e_32
end interface
interface
integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_ecp_local_32
end interface
interface
integer function trexio_write_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_ecp_non_local_32
end interface
interface
integer function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_core_hamiltonian_32
end interface
interface
integer function trexio_write_ao_2e_int_eri_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_ao_2e_int_eri_32
end interface
interface
integer function trexio_write_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_n_e_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_potential_n_e_32
end interface
interface
integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_ecp_local_32
end interface
interface
integer function trexio_write_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_ecp_non_local_32
end interface
interface
integer function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_core_hamiltonian_32
end interface
interface
integer function trexio_write_mo_2e_int_eri_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri_32
end interface
interface
integer function trexio_write_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_n_e_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_potential_n_e_64
end interface
interface
integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_ecp_local_64
end interface
interface
integer function trexio_write_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_ecp_non_local_64
end interface
interface
integer function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_core_hamiltonian_64
end interface
interface
integer function trexio_write_ao_2e_int_eri_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_2e_int_eri_64
end interface
interface
integer function trexio_write_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_n_e_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_potential_n_e_64
end interface
interface
integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_ecp_local_64
end interface
interface
integer function trexio_write_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_ecp_non_local_64
end interface
interface
integer function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_core_hamiltonian_64
end interface
interface
integer function trexio_write_mo_2e_int_eri_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri_64
end interface
interface
integer function trexio_write_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_n_e (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_potential_n_e
end interface
interface
integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_ecp_local
end interface
interface
integer function trexio_write_ao_1e_int_ecp_non_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_ecp_non_local
end interface
interface
integer function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_core_hamiltonian
end interface
interface
integer function trexio_write_ao_2e_int_eri (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_ao_2e_int_eri
end interface
interface
integer function trexio_write_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_n_e (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_potential_n_e
end interface
interface
integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_ecp_local
end interface
interface
integer function trexio_write_mo_1e_int_ecp_non_local (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_ecp_non_local
end interface
interface
integer function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_core_hamiltonian
end interface
interface
integer function trexio_write_mo_2e_int_eri (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri
end interface
interface
integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in), value :: num
end function trexio_write_electron_up_num_32
end interface
interface
integer function trexio_write_electron_dn_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in), value :: num
end function trexio_write_electron_dn_num_32
end interface
interface
integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in), value :: num
end function trexio_write_ao_cartesian_32
end interface
interface
integer function trexio_write_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_electron_up_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(in), value :: num
end function trexio_write_electron_up_num_64
end interface
interface
integer function trexio_write_electron_dn_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(in), value :: num
end function trexio_write_electron_dn_num_64
end interface
interface
integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(8), intent(in), value :: num
end function trexio_write_ao_cartesian_64
end interface
interface
integer function trexio_write_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_electron_up_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in), value :: num
end function trexio_write_electron_up_num
end interface
interface
integer function trexio_write_electron_dn_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in), value :: num
end function trexio_write_electron_dn_num
end interface
interface
integer function trexio_write_ao_cartesian (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file
integer(4), intent(in), value :: num
end function trexio_write_ao_cartesian
end interface
interface
integer function trexio_write_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