diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index e2439c8..0d43a02 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -32,11 +32,11 @@ program export_trexio call check_success(rc) ! Electrons -! rc = trexio_write_electron_up_num(f, elec_alpha_num) -! call check_success(rc) + rc = trexio_write_electron_up_num(f, elec_alpha_num) + call check_success(rc) ! -! rc = trexio_write_electron_dn_num(f, elec_beta_num) -! call check_success(rc) + rc = trexio_write_electron_dn_num(f, elec_beta_num) + call check_success(rc) ! Basis ! rc = trexio_write_basis_type(f, 'Gaussian') diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 index a072766..a69343b 100644 --- a/devel/trexio/trexio_f.f90 +++ b/devel/trexio/trexio_f.f90 @@ -265,6 +265,24 @@ interface 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 @@ -1063,6 +1081,27 @@ interface 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 @@ -1112,6 +1151,27 @@ interface 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 @@ -1161,6 +1221,27 @@ interface 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 @@ -1966,6 +2047,27 @@ interface 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 @@ -2015,6 +2117,27 @@ interface 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 @@ -2064,6 +2187,27 @@ interface 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