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3 changed files with 36 additions and 283 deletions
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6
devel/trexio/NEED
View File

@ -1,6 +1,2 @@
ezfio_files ezfio_files
determinants hartree_fock
mo_one_e_ints
mo_two_e_ints
ao_two_e_ints
ao_one_e_ints

104
devel/trexio/export_trexio.irp.f
View File

@ -21,11 +21,7 @@ program export_trexio
stop -1 stop -1
endif endif
! ------------------------------------------------------------------------------ ! Nuclei
! Nuclei
! ------
rc = trexio_write_nucleus_num(f, nucl_num) rc = trexio_write_nucleus_num(f, nucl_num)
call check_success(rc) call check_success(rc)
@ -36,16 +32,13 @@ program export_trexio
call check_success(rc) call check_success(rc)
! Electrons ! Electrons
rc = trexio_write_electron_up_num(f, elec_alpha_num) ! rc = trexio_write_electron_up_num(f, elec_alpha_num)
call check_success(rc) ! call check_success(rc)
! !
rc = trexio_write_electron_dn_num(f, elec_beta_num) ! rc = trexio_write_electron_dn_num(f, elec_beta_num)
call check_success(rc) ! call check_success(rc)
! Basis
! -----
! Basis
! rc = trexio_write_basis_type(f, 'Gaussian') ! rc = trexio_write_basis_type(f, 'Gaussian')
! call check_success(rc) ! call check_success(rc)
@ -53,89 +46,6 @@ program export_trexio
call check_success(rc) call check_success(rc)
! Atomic orbitals
! ---------------
rc = trexio_write_ao_num(f, ao_num)
call check_success(rc)
rc = trexio_write_ao_cartesian(f, 1)
call check_success(rc)
! One-e AO integrals
! ------------------
rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
call check_success(rc)
rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
call check_success(rc)
rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
call check_success(rc)
if (do_pseudo) then
rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local)
call check_success(rc)
rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local)
call check_success(rc)
endif
rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
call check_success(rc)
! Molecular orbitals
! ------------------
! rc = trexio_write_mo_type(f, mo_label)
! call check_success(rc)
rc = trexio_write_mo_num(f, mo_num)
call check_success(rc)
rc = trexio_write_mo_coef(f, mo_coef)
call check_success(rc)
! One-e MO integrals
! ------------------
rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
call check_success(rc)
rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
call check_success(rc)
if (do_pseudo) then
rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local)
call check_success(rc)
rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local)
call check_success(rc)
endif
rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo)
call check_success(rc)
! RDM
! ----
! rc = trexio_write_rdm_one_e(f,one_e_dm_mo)
! call check_success(rc)
!
! rc = trexio_write_rdm_one_e_up(f,one_e_dm_mo_alpha_average)
! call check_success(rc)
!
! rc = trexio_write_rdm_one_e_dn(f,one_e_dm_mo_beta_average)
! call check_success(rc)
! ------------------------------------------------------------------------------
rc = trexio_close(f) rc = trexio_close(f)
call check_success(rc) call check_success(rc)
@ -149,7 +59,7 @@ subroutine check_success(rc)
character*(128) :: str character*(128) :: str
if (rc /= TREXIO_SUCCESS) then if (rc /= TREXIO_SUCCESS) then
call trexio_string_of_error(rc,str) call trexio_string_of_error(rc,str)
print *, 'TREXIO Error: ' //trim(str) print *, str
stop -1 stop -1
endif endif
end end

209
devel/trexio/trexio_f.f90
View File

@ -24,15 +24,6 @@ integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9
integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10
integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11
integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 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 interface
subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f')
@ -197,10 +188,10 @@ interface
end function trexio_has_ao_1e_int_kinetic end function trexio_has_ao_1e_int_kinetic
end interface end interface
interface interface
integer function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) integer function trexio_has_ao_1e_int_potential (trex_file) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
end function trexio_has_ao_1e_int_potential_n_e end function trexio_has_ao_1e_int_potential
end interface end interface
interface interface
integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C) integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C)
@ -245,10 +236,10 @@ interface
end function trexio_has_mo_1e_int_kinetic end function trexio_has_mo_1e_int_kinetic
end interface end interface
interface interface
integer function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) integer function trexio_has_mo_1e_int_potential (trex_file) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
end function trexio_has_mo_1e_int_potential_n_e end function trexio_has_mo_1e_int_potential
end interface end interface
interface interface
integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C) integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C)
@ -274,24 +265,6 @@ interface
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
end function trexio_has_mo_2e_int_eri end function trexio_has_mo_2e_int_eri
end interface 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 interface
integer function trexio_has_nucleus_num (trex_file) bind(C) integer function trexio_has_nucleus_num (trex_file) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -496,11 +469,11 @@ interface
end function trexio_read_ao_1e_int_kinetic_32 end function trexio_read_ao_1e_int_kinetic_32
end interface end interface
interface interface
integer function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) integer function trexio_read_ao_1e_int_potential_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*) real(4), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_potential_n_e_32 end function trexio_read_ao_1e_int_potential_32
end interface end interface
interface interface
integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@ -552,11 +525,11 @@ interface
end function trexio_read_mo_1e_int_kinetic_32 end function trexio_read_mo_1e_int_kinetic_32
end interface end interface
interface interface
integer function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) integer function trexio_read_mo_1e_int_potential_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(4), intent(out) :: dset(*) real(4), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_potential_n_e_32 end function trexio_read_mo_1e_int_potential_32
end interface end interface
interface interface
integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@ -748,11 +721,11 @@ interface
end function trexio_read_ao_1e_int_kinetic_64 end function trexio_read_ao_1e_int_kinetic_64
end interface end interface
interface interface
integer function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) integer function trexio_read_ao_1e_int_potential_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*) real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_potential_n_e_64 end function trexio_read_ao_1e_int_potential_64
end interface end interface
interface interface
integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@ -804,11 +777,11 @@ interface
end function trexio_read_mo_1e_int_kinetic_64 end function trexio_read_mo_1e_int_kinetic_64
end interface end interface
interface interface
integer function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) integer function trexio_read_mo_1e_int_potential_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*) real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_potential_n_e_64 end function trexio_read_mo_1e_int_potential_64
end interface end interface
interface interface
integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@ -1000,11 +973,11 @@ interface
end function trexio_read_ao_1e_int_kinetic end function trexio_read_ao_1e_int_kinetic
end interface end interface
interface interface
integer function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) integer function trexio_read_ao_1e_int_potential (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*) real(8), intent(out) :: dset(*)
end function trexio_read_ao_1e_int_potential_n_e end function trexio_read_ao_1e_int_potential
end interface end interface
interface interface
integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C) integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C)
@ -1056,11 +1029,11 @@ interface
end function trexio_read_mo_1e_int_kinetic end function trexio_read_mo_1e_int_kinetic
end interface end interface
interface interface
integer function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) integer function trexio_read_mo_1e_int_potential (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(out) :: dset(*) real(8), intent(out) :: dset(*)
end function trexio_read_mo_1e_int_potential_n_e end function trexio_read_mo_1e_int_potential
end interface end interface
interface interface
integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C) integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C)
@ -1090,27 +1063,6 @@ interface
real(8), intent(out) :: dset(*) real(8), intent(out) :: dset(*)
end function trexio_read_mo_2e_int_eri end function trexio_read_mo_2e_int_eri
end interface 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 interface
integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C) integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1160,27 +1112,6 @@ interface
integer(4), intent(out) :: num integer(4), intent(out) :: num
end function trexio_read_mo_num_32 end function trexio_read_mo_num_32
end interface 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 interface
integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C) integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1230,27 +1161,6 @@ interface
integer(8), intent(out) :: num integer(8), intent(out) :: num
end function trexio_read_mo_num_64 end function trexio_read_mo_num_64
end interface 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 interface
integer function trexio_read_nucleus_num (trex_file, num) bind(C) integer function trexio_read_nucleus_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1462,11 +1372,11 @@ interface
end function trexio_write_ao_1e_int_kinetic_32 end function trexio_write_ao_1e_int_kinetic_32
end interface end interface
interface interface
integer function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) integer function trexio_write_ao_1e_int_potential_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*) real(4), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_potential_n_e_32 end function trexio_write_ao_1e_int_potential_32
end interface end interface
interface interface
integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@ -1518,11 +1428,11 @@ interface
end function trexio_write_mo_1e_int_kinetic_32 end function trexio_write_mo_1e_int_kinetic_32
end interface end interface
interface interface
integer function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) integer function trexio_write_mo_1e_int_potential_32 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(4), intent(in) :: dset(*) real(4), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_potential_n_e_32 end function trexio_write_mo_1e_int_potential_32
end interface end interface
interface interface
integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C)
@ -1714,11 +1624,11 @@ interface
end function trexio_write_ao_1e_int_kinetic_64 end function trexio_write_ao_1e_int_kinetic_64
end interface end interface
interface interface
integer function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) integer function trexio_write_ao_1e_int_potential_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*) real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_potential_n_e_64 end function trexio_write_ao_1e_int_potential_64
end interface end interface
interface interface
integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@ -1770,11 +1680,11 @@ interface
end function trexio_write_mo_1e_int_kinetic_64 end function trexio_write_mo_1e_int_kinetic_64
end interface end interface
interface interface
integer function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) integer function trexio_write_mo_1e_int_potential_64 (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*) real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_potential_n_e_64 end function trexio_write_mo_1e_int_potential_64
end interface end interface
interface interface
integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C)
@ -1966,11 +1876,11 @@ interface
end function trexio_write_ao_1e_int_kinetic end function trexio_write_ao_1e_int_kinetic
end interface end interface
interface interface
integer function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) integer function trexio_write_ao_1e_int_potential (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*) real(8), intent(in) :: dset(*)
end function trexio_write_ao_1e_int_potential_n_e end function trexio_write_ao_1e_int_potential
end interface end interface
interface interface
integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C) integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C)
@ -2022,11 +1932,11 @@ interface
end function trexio_write_mo_1e_int_kinetic end function trexio_write_mo_1e_int_kinetic
end interface end interface
interface interface
integer function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) integer function trexio_write_mo_1e_int_potential (trex_file, dset) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
integer(8), intent(in), value :: trex_file integer(8), intent(in), value :: trex_file
real(8), intent(in) :: dset(*) real(8), intent(in) :: dset(*)
end function trexio_write_mo_1e_int_potential_n_e end function trexio_write_mo_1e_int_potential
end interface end interface
interface interface
integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C) integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C)
@ -2056,27 +1966,6 @@ interface
real(8), intent(in) :: dset(*) real(8), intent(in) :: dset(*)
end function trexio_write_mo_2e_int_eri end function trexio_write_mo_2e_int_eri
end interface 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 interface
integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C) integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -2126,27 +2015,6 @@ interface
integer(4), intent(in), value :: num integer(4), intent(in), value :: num
end function trexio_write_mo_num_32 end function trexio_write_mo_num_32
end interface 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 interface
integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C) integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -2196,27 +2064,6 @@ interface
integer(8), intent(in), value :: num integer(8), intent(in), value :: num
end function trexio_write_mo_num_64 end function trexio_write_mo_num_64
end interface 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 interface
integer function trexio_write_nucleus_num (trex_file, num) bind(C) integer function trexio_write_nucleus_num (trex_file, num) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding