From d8a7caf9672c55c92108a12ef2ff502a78ab409c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 11 Apr 2022 23:03:50 +0200 Subject: [PATCH 1/5] Fixed #1 --- devel/trexio/import_trexio_integrals.irp.f | 141 + devel/trexio/trexio_f.f90 | 3535 +++++++++++++------- stable/champ/write_champ_csf.irp.f | 14 +- 3 files changed, 2384 insertions(+), 1306 deletions(-) create mode 100644 devel/trexio/import_trexio_integrals.irp.f diff --git a/devel/trexio/import_trexio_integrals.irp.f b/devel/trexio/import_trexio_integrals.irp.f new file mode 100644 index 0000000..a422ce2 --- /dev/null +++ b/devel/trexio/import_trexio_integrals.irp.f @@ -0,0 +1,141 @@ +program import_integrals_ao + call run +end + +subroutine run + use trexio + use map_module + implicit none + BEGIN_DOC +! Program to import integrals from TREXIO + END_DOC + + integer(8) :: f ! TREXIO file handle + integer :: rc + + integer ::i,j,k,l + double precision :: integral + double precision, allocatable :: A(:,:) + + integer :: n_integrals + integer(key_kind), allocatable :: buffer_i(:) + real(integral_kind), allocatable :: buffer_values(:) + + f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) + if (f == 0_8) then + print *, 'Unable to open TREXIO file for reading' + print *, 'rc = ', rc + stop -1 + endif + + + double precision, allocatable :: A(:,:) + double precision, allocatable :: V(:) + double precision, allocatable :: s + allocate(A(ao_num, ao_num)) + + if (trexio_has_nucleus_repulsion(f)) then + rc = trexio_read_nucleus_repulsion(f, s) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading nuclear repulsion' + stop -1 + endif + call ezfio_set_nuclei_nuclear_repulsion(s) + call ezfio_set_nuclei_io_nuclear_repulsion('Read') + endif + + + if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_overlap(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO overlap' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read') + endif + + if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_kinetic(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO kinetic integrals' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read') + endif + + if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_ecp(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO ECP local integrals' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') + endif + + if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then + rc = trexio_read_ao_1e_int_potential_n_e(f, A) + if (rc /= TREXIO_SUCCESS) then + print *, irp_here + print *, 'Error reading AO potential N-e integrals' + stop -1 + endif + call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A) + call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read') + endif + + + allocate(buffer_i(ao_num**3), buffer_values(ao_num**3)) + iunit = getunitandopen('W.qp','r') + n_integrals=0 + i = 1 + j = 1 + k = 1 + l = 1 + buffer_values = 0.d0 + do + read (iunit,*,end=13) i,j,k,l, integral + if (i<0 .or. i>ao_num) then + print *, i + stop 'i out of bounds in W.qp' + endif + if (j<0 .or. j>ao_num) then + print *, j + stop 'j out of bounds in W.qp' + endif + if (k<0 .or. k>ao_num) then + print *, k + stop 'k out of bounds in W.qp' + endif + if (l<0 .or. l>ao_num) then + print *, l + stop 'l out of bounds in W.qp' + endif + n_integrals += 1 + call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) ) + buffer_values(n_integrals) = integral + if (n_integrals == size(buffer_i)) then + call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) + n_integrals = 0 + endif + enddo + 13 continue + close(iunit) + + if (n_integrals > 0) then + call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) + endif + + call map_sort(ao_integrals_map) + call map_unique(ao_integrals_map) + + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') + +end diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 index e8b1e79..26c9f94 100644 --- a/devel/trexio/trexio_f.f90 +++ b/devel/trexio/trexio_f.f90 @@ -3,8 +3,9 @@ module trexio use, intrinsic :: iso_c_binding implicit none - integer, parameter :: trexio_exit_code = 4 - integer, parameter :: trexio_backend = 4 + integer, parameter :: trexio_exit_code = c_int32_t + integer, parameter :: trexio_back_end_t = c_int32_t + integer, parameter :: trexio_t = c_int64_t character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line @@ -38,3252 +39,4181 @@ integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 +integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 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) + integer(trexio_exit_code), intent(in), value :: error + character(kind=c_char), intent(out) :: string(128) end subroutine trexio_string_of_error end interface -integer(trexio_backend), parameter :: TREXIO_HDF5 = 0 - integer(trexio_backend), parameter :: TREXIO_TEXT = 1 -! integer(trexio_backend), parameter :: TREXIO_JSON = 2 - integer(trexio_backend), parameter :: TREXIO_INVALID_BACK_END = 2 +integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0 + integer(trexio_back_end_t), parameter :: TREXIO_TEXT = 1 +! integer(trexio_back_end_t), parameter :: TREXIO_JSON = 2 + integer(trexio_back_end_t), parameter :: TREXIO_INVALID_BACK_END = 2 + integer(trexio_back_end_t), parameter :: TREXIO_AUTO = TREXIO_INVALID_BACK_END interface - logical function trexio_has_backend (back_end) bind(C) + logical(c_bool) function trexio_has_back_end (back_end) bind(C) use, intrinsic :: iso_c_binding - integer(4), intent(in), value :: back_end + import + integer(trexio_back_end_t), intent(in), value :: back_end + end function trexio_has_back_end +end interface + +interface + logical(c_bool) function trexio_has_backend (back_end) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_back_end_t), intent(in), value :: back_end end function trexio_has_backend end interface interface - integer(8) function trexio_open_c (filename, mode, backend, rc_open) bind(C, name="trexio_open") + integer(trexio_t) function trexio_open_c (filename, mode, back_end, rc_open) bind(C, name="trexio_open") use, intrinsic :: iso_c_binding import - character(kind=c_char), dimension(*) :: filename - character, intent(in), value :: mode - integer(trexio_backend), intent(in), value :: backend - integer(trexio_exit_code), intent(out) :: rc_open + character(kind=c_char), dimension(*) :: filename + character(kind=c_char), intent(in), value :: mode + integer(trexio_back_end_t), intent(in), value :: back_end + integer(trexio_exit_code), intent(out) :: rc_open end function trexio_open_c end interface interface - integer function trexio_set_one_based(trex_file) bind(C) + integer(trexio_exit_code) function trexio_set_one_based(trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_set_one_based end interface interface - integer function trexio_close (trex_file) bind(C) + integer(trexio_exit_code) function trexio_close (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_close end interface -character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.0.0" -integer(4) :: TREXIO_VERSION_MAJOR = 2 -integer(4) :: TREXIO_VERSION_MINOR = 0 -integer(4) :: TREXIO_VERSION_PATCH = 0 +interface + integer(trexio_exit_code) function trexio_inquire_c (filename) bind(C, name="trexio_inquire") + use, intrinsic :: iso_c_binding + import + character(kind=c_char), dimension(*) :: filename + end function trexio_inquire_c +end interface interface - integer function trexio_has_metadata_code_num (trex_file) bind(C) + integer function trexio_info () bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + end function trexio_info +end interface + +character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0" +integer :: TREXIO_VERSION_MAJOR = 2 +integer :: TREXIO_VERSION_MINOR = 2 +integer :: TREXIO_VERSION_PATCH = 0 +character(len = 64) :: TREXIO_GIT_HASH = "5834244b302daa1b283349404aaa35dd71c7b929" + +interface + integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_metadata +end interface + +interface + integer(trexio_exit_code) function trexio_delete_electron (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_electron +end interface + +interface + integer(trexio_exit_code) function trexio_delete_nucleus (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_nucleus +end interface + +interface + integer(trexio_exit_code) function trexio_delete_ecp (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_ecp +end interface + +interface + integer(trexio_exit_code) function trexio_delete_basis (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_basis +end interface + +interface + integer(trexio_exit_code) function trexio_delete_ao (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_ao +end interface + +interface + integer(trexio_exit_code) function trexio_delete_ao_1e_int (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_ao_1e_int +end interface + +interface + integer(trexio_exit_code) function trexio_delete_ao_2e_int (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_ao_2e_int +end interface + +interface + integer(trexio_exit_code) function trexio_delete_mo (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_mo +end interface + +interface + integer(trexio_exit_code) function trexio_delete_mo_1e_int (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_mo_1e_int +end interface + +interface + integer(trexio_exit_code) function trexio_delete_mo_2e_int (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_mo_2e_int +end interface + +interface + integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_rdm +end interface + +interface + integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_code_num end interface interface - integer function trexio_has_metadata_author_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_metadata_author_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_author_num end interface interface - integer function trexio_has_electron_up_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_metadata_unsafe (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_metadata_unsafe +end interface + +interface + integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_electron_dn_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_electron_dn_num end interface interface - integer function trexio_has_nucleus_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_nucleus_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_num end interface interface - integer function trexio_has_nucleus_repulsion (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_nucleus_repulsion (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_repulsion end interface interface - integer function trexio_has_ecp_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_num end interface interface - integer function trexio_has_basis_prim_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_prim_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_prim_num end interface interface - integer function trexio_has_basis_shell_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_shell_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_num end interface interface - integer function trexio_has_ao_cartesian (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_cartesian (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_cartesian end interface interface - integer function trexio_has_ao_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_num end interface interface - integer function trexio_has_mo_num (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_num (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_num end interface interface - integer function trexio_has_metadata_package_version (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(trexio_t), intent(in), value :: trex_file end function trexio_has_metadata_package_version end interface interface - integer function trexio_has_metadata_description (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_metadata_description (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(trexio_t), intent(in), value :: trex_file end function trexio_has_metadata_description end interface interface - integer function trexio_has_nucleus_point_group (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_nucleus_point_group (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(trexio_t), intent(in), value :: trex_file end function trexio_has_nucleus_point_group end interface interface - integer function trexio_has_basis_type (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_type (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(trexio_t), intent(in), value :: trex_file end function trexio_has_basis_type end interface interface - integer function trexio_has_mo_type (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_type (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(trexio_t), intent(in), value :: trex_file end function trexio_has_mo_type end interface interface - integer function trexio_has_nucleus_charge (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_nucleus_charge (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_charge end interface interface - integer function trexio_has_nucleus_coord (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_nucleus_coord (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_coord end interface interface - integer function trexio_has_ecp_max_ang_mom_plus_1 (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_max_ang_mom_plus_1 (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_max_ang_mom_plus_1 end interface interface - integer function trexio_has_ecp_z_core (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_z_core (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_z_core end interface interface - integer function trexio_has_ecp_ang_mom (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_ang_mom end interface interface - integer function trexio_has_ecp_nucleus_index (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_nucleus_index end interface interface - integer function trexio_has_ecp_exponent (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_exponent end interface interface - integer function trexio_has_ecp_coefficient (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_coefficient end interface interface - integer function trexio_has_ecp_power (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ecp_power (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ecp_power end interface interface - integer function trexio_has_basis_nucleus_index (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_nucleus_index (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_nucleus_index end interface interface - integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_shell_ang_mom (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_ang_mom end interface interface - integer function trexio_has_basis_shell_factor (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_shell_factor (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_factor end interface interface - integer function trexio_has_basis_shell_index (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_shell_index (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_shell_index end interface interface - integer function trexio_has_basis_exponent (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_exponent (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_exponent end interface interface - integer function trexio_has_basis_coefficient (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_coefficient end interface interface - integer function trexio_has_basis_prim_factor (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_basis_prim_factor (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_basis_prim_factor end interface interface - integer function trexio_has_ao_shell (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_shell (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_shell end interface interface - integer function trexio_has_ao_normalization (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_normalization (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_ao_1e_int_overlap (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), 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) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), 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) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_1e_int_core_hamiltonian end interface interface - integer function trexio_has_mo_coefficient (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_coefficient (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_coefficient end interface interface - integer function trexio_has_mo_occupation (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_occupation (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_occupation end interface interface - integer function trexio_has_mo_1e_int_overlap (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_1e_int_overlap (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_overlap end interface interface - integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), 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) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), 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) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), 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) + integer(trexio_exit_code) function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_1e_int_core_hamiltonian end interface interface - integer function trexio_has_rdm_1e (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_1e (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e end interface interface - integer function trexio_has_rdm_1e_up (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_1e_up (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e_up end interface interface - integer function trexio_has_rdm_1e_dn (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_1e_dn (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_1e_dn end interface interface - integer function trexio_has_ao_2e_int_eri (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int_eri end interface interface - integer function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_ao_2e_int_eri_lr end interface interface - integer function trexio_has_mo_2e_int_eri (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int_eri end interface interface - integer function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_2e_int_eri_lr end interface interface - integer function trexio_has_rdm_2e (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_2e (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e end interface interface - integer function trexio_has_rdm_2e_upup (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_2e_upup (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_upup end interface interface - integer function trexio_has_rdm_2e_dndn (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_2e_dndn (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_dndn end interface interface - integer function trexio_has_rdm_2e_updn (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_2e_updn (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_rdm_2e_updn end interface interface - integer function trexio_has_metadata_code (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_rdm_2e_dnup (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_rdm_2e_dnup +end interface + +interface + integer(trexio_exit_code) function trexio_has_metadata_code (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_code end interface interface - integer function trexio_has_metadata_author (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_metadata_author (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_metadata_author end interface interface - integer function trexio_has_nucleus_label (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_nucleus_label (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_nucleus_label end interface interface - integer function trexio_has_mo_class (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_class (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_class end interface interface - integer function trexio_has_mo_symmetry (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_symmetry (trex_file) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file + import + integer(c_int64_t), intent(in), value :: trex_file end function trexio_has_mo_symmetry end interface interface - integer function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_code_num_32 end interface interface - integer function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_author_num_32 end interface interface - integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_unsafe_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_metadata_unsafe_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_electron_up_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_electron_up_num_32 end interface interface - integer function trexio_read_electron_dn_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_electron_dn_num_32 end interface interface - integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_nucleus_num_32 end interface interface - integer function trexio_read_nucleus_repulsion_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_nucleus_repulsion_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: num end function trexio_read_nucleus_repulsion_32 end interface interface - integer function trexio_read_ecp_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_ecp_num_32 end interface interface - integer function trexio_read_basis_prim_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_basis_prim_num_32 end interface interface - integer function trexio_read_basis_shell_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_basis_shell_num_32 end interface interface - integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_ao_cartesian_32 end interface interface - integer function trexio_read_ao_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_ao_num_32 end interface interface - integer function trexio_read_mo_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_mo_num_32 end interface interface - integer function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_code_num_64 end interface interface - integer function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_metadata_author_num_64 end interface interface - integer function trexio_read_electron_up_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_unsafe_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_metadata_unsafe_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_electron_up_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_electron_up_num_64 end interface interface - integer function trexio_read_electron_dn_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_electron_dn_num_64 end interface interface - integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_nucleus_num_64 end interface interface - integer function trexio_read_nucleus_repulsion_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_nucleus_repulsion_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: num end function trexio_read_nucleus_repulsion_64 end interface interface - integer function trexio_read_ecp_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_ecp_num_64 end interface interface - integer function trexio_read_basis_prim_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_basis_prim_num_64 end interface interface - integer function trexio_read_basis_shell_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_basis_shell_num_64 end interface interface - integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_ao_cartesian_64 end interface interface - integer function trexio_read_ao_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_ao_num_64 end interface interface - integer function trexio_read_mo_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num end function trexio_read_mo_num_64 end interface interface - integer function trexio_read_metadata_code_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_code_num end interface interface - integer function trexio_read_metadata_author_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_author_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_metadata_author_num end interface interface - integer function trexio_read_electron_up_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_unsafe (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_metadata_unsafe +end interface + +interface + integer(trexio_exit_code) function trexio_read_electron_up_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_electron_up_num end interface interface - integer function trexio_read_electron_dn_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_electron_dn_num end interface interface - integer function trexio_read_nucleus_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_nucleus_num end interface interface - integer function trexio_read_nucleus_repulsion (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_nucleus_repulsion (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: num end function trexio_read_nucleus_repulsion end interface interface - integer function trexio_read_ecp_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_ecp_num end interface interface - integer function trexio_read_basis_prim_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_basis_prim_num end interface interface - integer function trexio_read_basis_shell_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_basis_shell_num end interface interface - integer function trexio_read_ao_cartesian (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_ao_cartesian end interface interface - integer function trexio_read_ao_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_ao_num end interface interface - integer function trexio_read_mo_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num end function trexio_read_mo_num end interface interface - integer function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_package_version") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_package_version_c end interface interface - integer function trexio_read_metadata_description_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_read_metadata_description_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_description") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_description_c end interface interface - integer function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_nucleus_point_group") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_nucleus_point_group_c end interface interface - integer function trexio_read_basis_type_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_read_basis_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_basis_type") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_basis_type_c end interface interface - integer function trexio_read_mo_type_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_read_mo_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_mo_type") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_type_c end interface interface - integer function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_nucleus_charge_32 end interface interface - integer function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_nucleus_coord_32 end interface interface - integer function trexio_read_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1_32 end interface interface - integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core_32 end interface interface - integer function trexio_read_ecp_ang_mom_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom_32 end interface interface - integer function trexio_read_ecp_nucleus_index_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index_32 end interface interface - integer function trexio_read_ecp_exponent_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ecp_exponent_32 end interface interface - integer function trexio_read_ecp_coefficient_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ecp_coefficient_32 end interface interface - integer function trexio_read_ecp_power_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_power_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_power_32 end interface interface - integer function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index_32 end interface interface - integer function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom_32 end interface interface - integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_basis_shell_factor_32 end interface interface - integer function trexio_read_basis_shell_index_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_shell_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index_32 end interface interface - integer function trexio_read_basis_exponent_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_basis_exponent_32 end interface interface - integer function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_basis_coefficient_32 end interface interface - integer function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_basis_prim_factor_32 end interface interface - integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ao_shell_32 end interface interface - integer function trexio_read_ao_normalization_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ao_normalization_32 end interface interface - integer function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_32 end interface interface - integer function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_32 end interface interface - integer function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_32 end interface interface - integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_32 end interface interface - integer function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_mo_coefficient_32 end interface interface - integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_mo_occupation_32 end interface interface - integer function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_32 end interface interface - integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_32 end interface interface - integer function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_32 end interface interface - integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_32 end interface interface - integer function trexio_read_rdm_1e_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_32 end interface interface - integer function trexio_read_rdm_1e_up_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_up_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_up_32 end interface interface - integer function trexio_read_rdm_1e_dn_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_dn_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn_32 end interface interface - integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_charge_64 end interface interface - integer function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_coord_64 end interface interface - integer function trexio_read_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1_64 end interface interface - integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core_64 end interface interface - integer function trexio_read_ecp_ang_mom_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom_64 end interface interface - integer function trexio_read_ecp_nucleus_index_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index_64 end interface interface - integer function trexio_read_ecp_exponent_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_exponent_64 end interface interface - integer function trexio_read_ecp_coefficient_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_coefficient_64 end interface interface - integer function trexio_read_ecp_power_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_power_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ecp_power_64 end interface interface - integer function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index_64 end interface interface - integer function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom_64 end interface interface - integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_shell_factor_64 end interface interface - integer function trexio_read_basis_shell_index_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_shell_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index_64 end interface interface - integer function trexio_read_basis_exponent_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_exponent_64 end interface interface - integer function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_coefficient_64 end interface interface - integer function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_prim_factor_64 end interface interface - integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: dset(*) end function trexio_read_ao_shell_64 end interface interface - integer function trexio_read_ao_normalization_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_normalization_64 end interface interface - integer function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap_64 end interface interface - integer function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic_64 end interface interface - integer function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e_64 end interface interface - integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian_64 end interface interface - integer function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient_64 end interface interface - integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_occupation_64 end interface interface - integer function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap_64 end interface interface - integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic_64 end interface interface - integer function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e_64 end interface interface - integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian_64 end interface interface - integer function trexio_read_rdm_1e_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_64 end interface interface - integer function trexio_read_rdm_1e_up_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_up_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_up_64 end interface interface - integer function trexio_read_rdm_1e_dn_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_dn_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn_64 end interface interface - integer function trexio_read_nucleus_charge (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_charge end interface interface - integer function trexio_read_nucleus_coord (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_nucleus_coord end interface interface - integer function trexio_read_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_max_ang_mom_plus_1 end interface interface - integer function trexio_read_ecp_z_core (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_z_core (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_z_core end interface interface - integer function trexio_read_ecp_ang_mom (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_ang_mom end interface interface - integer function trexio_read_ecp_nucleus_index (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_nucleus_index end interface interface - integer function trexio_read_ecp_exponent (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_exponent end interface interface - integer function trexio_read_ecp_coefficient (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ecp_coefficient end interface interface - integer function trexio_read_ecp_power (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ecp_power (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ecp_power end interface interface - integer function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_nucleus_index end interface interface - integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_ang_mom end interface interface - integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_shell_factor end interface interface - integer function trexio_read_basis_shell_index (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_shell_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_basis_shell_index end interface interface - integer function trexio_read_basis_exponent (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_exponent end interface interface - integer function trexio_read_basis_coefficient (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_coefficient end interface interface - integer function trexio_read_basis_prim_factor (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_basis_prim_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_basis_prim_factor end interface interface - integer function trexio_read_ao_shell (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ao_shell (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: dset(*) end function trexio_read_ao_shell end interface interface - integer function trexio_read_ao_normalization (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_normalization end interface interface - integer function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_overlap end interface interface - integer function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_kinetic end interface interface - integer function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_potential_n_e end interface interface - integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_ao_1e_int_core_hamiltonian end interface interface - integer function trexio_read_mo_coefficient (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_coefficient end interface interface - integer function trexio_read_mo_occupation (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_occupation end interface interface - integer function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_overlap end interface interface - integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_kinetic end interface interface - integer function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_potential_n_e end interface interface - integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_mo_1e_int_core_hamiltonian end interface interface - integer function trexio_read_rdm_1e (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e end interface interface - integer function trexio_read_rdm_1e_up (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_up (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_up end interface interface - integer function trexio_read_rdm_1e_dn (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_1e_dn (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(out) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) end function trexio_read_rdm_1e_dn end interface interface - integer function trexio_read_ao_2e_int_eri (trex_file, & + integer(trexio_exit_code) function trexio_read_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_ao_2e_int_eri end interface interface - integer function trexio_read_ao_2e_int_eri_lr (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_ao_2e_int_eri +end interface + +interface + integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_ao_2e_int_eri_lr end interface interface - integer function trexio_read_mo_2e_int_eri (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_ao_2e_int_eri_lr (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_ao_2e_int_eri_lr +end interface + +interface + integer(trexio_exit_code) function trexio_read_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_mo_2e_int_eri end interface interface - integer function trexio_read_mo_2e_int_eri_lr (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_mo_2e_int_eri +end interface + +interface + integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_mo_2e_int_eri_lr end interface interface - integer function trexio_read_rdm_2e (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_mo_2e_int_eri_lr (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_mo_2e_int_eri_lr +end interface + +interface + integer(trexio_exit_code) function trexio_read_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e end interface interface - integer function trexio_read_rdm_2e_upup (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_rdm_2e (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_rdm_2e +end interface + +interface + integer(trexio_exit_code) function trexio_read_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_upup end interface interface - integer function trexio_read_rdm_2e_dndn (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_rdm_2e_upup (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_rdm_2e_upup +end interface + +interface + integer(trexio_exit_code) function trexio_read_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_dndn end interface interface - integer function trexio_read_rdm_2e_updn (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dndn (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_rdm_2e_dndn +end interface + +interface + integer(trexio_exit_code) function trexio_read_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(inout) :: buffer_size - integer(4), intent(out) :: index_sparse(*) - double precision, intent(out) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) end function trexio_read_rdm_2e_updn end interface interface - integer function trexio_read_ao_2e_int_eri_size (trex_file, & + integer(trexio_exit_code) function trexio_read_safe_rdm_2e_updn (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_rdm_2e_updn +end interface + +interface + integer(trexio_exit_code) function trexio_read_rdm_2e_dnup (trex_file, & + offset_file, buffer_size, & + index_sparse, value_sparse) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + real(c_double), intent(out) :: value_sparse(*) + end function trexio_read_rdm_2e_dnup +end interface + +interface + integer(trexio_exit_code) function trexio_read_safe_rdm_2e_dnup (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int32_t), intent(out) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(out) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_read_safe_rdm_2e_dnup +end interface + +interface + integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_ao_2e_int_eri_size end interface interface - integer function trexio_read_ao_2e_int_eri_lr_size (trex_file, & + integer(trexio_exit_code) function trexio_read_ao_2e_int_eri_lr_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_ao_2e_int_eri_lr_size end interface interface - integer function trexio_read_mo_2e_int_eri_size (trex_file, & + integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_mo_2e_int_eri_size end interface interface - integer function trexio_read_mo_2e_int_eri_lr_size (trex_file, & + integer(trexio_exit_code) function trexio_read_mo_2e_int_eri_lr_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_mo_2e_int_eri_lr_size end interface interface - integer function trexio_read_rdm_2e_size (trex_file, & + integer(trexio_exit_code) function trexio_read_rdm_2e_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_size end interface interface - integer function trexio_read_rdm_2e_upup_size (trex_file, & + integer(trexio_exit_code) function trexio_read_rdm_2e_upup_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_upup_size end interface interface - integer function trexio_read_rdm_2e_dndn_size (trex_file, & + integer(trexio_exit_code) function trexio_read_rdm_2e_dndn_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_dndn_size end interface interface - integer function trexio_read_rdm_2e_updn_size (trex_file, & + integer(trexio_exit_code) function trexio_read_rdm_2e_updn_size (trex_file, & size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(out) :: size_max + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max end function trexio_read_rdm_2e_updn_size end interface interface - integer function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_read_rdm_2e_dnup_size (trex_file, & + size_max) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max + end function trexio_read_rdm_2e_dnup_size +end interface + +interface + integer(trexio_exit_code) function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_code_low end interface interface - integer function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_metadata_author_low end interface interface - integer function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_nucleus_label_low end interface interface - integer function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_class_low end interface interface - integer function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(out) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_read_mo_symmetry_low end interface interface - integer function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_code_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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_code_num_32 end interface interface - integer function trexio_write_metadata_author_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_author_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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_author_num_32 end interface interface - integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_unsafe_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_metadata_unsafe_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_electron_up_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_up_num_32 end interface interface - integer function trexio_write_electron_dn_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_dn_num_32 end interface interface - integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_nucleus_num_32 end interface interface - integer function trexio_write_nucleus_repulsion_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_nucleus_repulsion_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in), value :: num end function trexio_write_nucleus_repulsion_32 end interface interface - integer function trexio_write_ecp_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_ecp_num_32 end interface interface - integer function trexio_write_basis_prim_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_prim_num_32 end interface interface - integer function trexio_write_basis_shell_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_shell_num_32 end interface interface - integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_cartesian_32 end interface interface - integer function trexio_write_ao_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_num_32 end interface interface - integer function trexio_write_mo_num_32 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_mo_num_32 end interface interface - integer function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_code_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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_code_num_64 end interface interface - integer function trexio_write_metadata_author_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_author_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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_metadata_author_num_64 end interface interface - integer function trexio_write_electron_up_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_unsafe_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_metadata_unsafe_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_electron_up_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_up_num_64 end interface interface - integer function trexio_write_electron_dn_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_electron_dn_num_64 end interface interface - integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_nucleus_num_64 end interface interface - integer function trexio_write_nucleus_repulsion_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_nucleus_repulsion_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in), value :: num end function trexio_write_nucleus_repulsion_64 end interface interface - integer function trexio_write_ecp_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_ecp_num_64 end interface interface - integer function trexio_write_basis_prim_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_basis_prim_num_64 end interface interface - integer function trexio_write_basis_shell_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_basis_shell_num_64 end interface interface - integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_ao_cartesian_64 end interface interface - integer function trexio_write_ao_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_ao_num_64 end interface interface - integer function trexio_write_mo_num_64 (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num end function trexio_write_mo_num_64 end interface interface - integer function trexio_write_metadata_code_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_code_num end interface interface - integer function trexio_write_metadata_author_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_author_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_metadata_author_num end interface interface - integer function trexio_write_electron_up_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_unsafe (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_metadata_unsafe +end interface + +interface + integer(trexio_exit_code) function trexio_write_electron_up_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_up_num end interface interface - integer function trexio_write_electron_dn_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_electron_dn_num end interface interface - integer function trexio_write_nucleus_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_nucleus_num end interface interface - integer function trexio_write_nucleus_repulsion (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_nucleus_repulsion (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in), value :: num end function trexio_write_nucleus_repulsion end interface interface - integer function trexio_write_ecp_num (trex_file, num) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: num + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_ecp_num end interface interface - integer function trexio_write_basis_prim_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_prim_num end interface interface - integer function trexio_write_basis_shell_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_basis_shell_num end interface interface - integer function trexio_write_ao_cartesian (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_cartesian end interface interface - integer function trexio_write_ao_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_ao_num end interface interface - integer function trexio_write_mo_num (trex_file, num) bind(C) + integer(trexio_exit_code) 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 + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num end function trexio_write_mo_num end interface interface - integer function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_package_version") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_package_version_c end interface interface - integer function trexio_write_metadata_description_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_write_metadata_description_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_description") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_description_c end interface interface - integer function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_nucleus_point_group") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_nucleus_point_group_c end interface interface - integer function trexio_write_basis_type_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_write_basis_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_basis_type") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_basis_type_c end interface interface - integer function trexio_write_mo_type_c (trex_file, str, max_str_len) & + integer(trexio_exit_code) function trexio_write_mo_type_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_mo_type") use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: str(*) - integer(4), intent(in), value :: max_str_len + import + integer(trexio_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: str(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_type_c end interface interface - integer function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_nucleus_charge_32 end interface interface - integer function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_nucleus_coord_32 end interface interface - integer function trexio_write_ecp_max_ang_mom_plus_1_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1_32 end interface interface - integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core_32 end interface interface - integer function trexio_write_ecp_ang_mom_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom_32 end interface interface - integer function trexio_write_ecp_nucleus_index_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index_32 end interface interface - integer function trexio_write_ecp_exponent_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_exponent_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ecp_exponent_32 end interface interface - integer function trexio_write_ecp_coefficient_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ecp_coefficient_32 end interface interface - integer function trexio_write_ecp_power_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_power_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_power_32 end interface interface - integer function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index_32 end interface interface - integer function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom_32 end interface interface - integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_basis_shell_factor_32 end interface interface - integer function trexio_write_basis_shell_index_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_shell_index_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index_32 end interface interface - integer function trexio_write_basis_exponent_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_basis_exponent_32 end interface interface - integer function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_basis_coefficient_32 end interface interface - integer function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_basis_prim_factor_32 end interface interface - integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ao_shell_32 end interface interface - integer function trexio_write_ao_normalization_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ao_normalization_32 end interface interface - integer function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_32 end interface interface - integer function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_32 end interface interface - integer function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_32 end interface interface - integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_32 end interface interface - integer function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_mo_coefficient_32 end interface interface - integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_mo_occupation_32 end interface interface - integer function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_32 end interface interface - integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_32 end interface interface - integer function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_32 end interface interface - integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_32 end interface interface - integer function trexio_write_rdm_1e_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_32 end interface interface - integer function trexio_write_rdm_1e_up_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_up_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_up_32 end interface interface - integer function trexio_write_rdm_1e_dn_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_dn_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn_32 end interface interface - integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_charge_64 end interface interface - integer function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_coord_64 end interface interface - integer function trexio_write_ecp_max_ang_mom_plus_1_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1_64 end interface interface - integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core_64 end interface interface - integer function trexio_write_ecp_ang_mom_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom_64 end interface interface - integer function trexio_write_ecp_nucleus_index_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index_64 end interface interface - integer function trexio_write_ecp_exponent_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_exponent_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_exponent_64 end interface interface - integer function trexio_write_ecp_coefficient_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_coefficient_64 end interface interface - integer function trexio_write_ecp_power_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_power_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ecp_power_64 end interface interface - integer function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index_64 end interface interface - integer function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom_64 end interface interface - integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_shell_factor_64 end interface interface - integer function trexio_write_basis_shell_index_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_shell_index_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index_64 end interface interface - integer function trexio_write_basis_exponent_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_exponent_64 end interface interface - integer function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_coefficient_64 end interface interface - integer function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_prim_factor_64 end interface interface - integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in) :: dset(*) end function trexio_write_ao_shell_64 end interface interface - integer function trexio_write_ao_normalization_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_normalization_64 end interface interface - integer function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap_64 end interface interface - integer function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic_64 end interface interface - integer function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e_64 end interface interface - integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian_64 end interface interface - integer function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient_64 end interface interface - integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_occupation_64 end interface interface - integer function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap_64 end interface interface - integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic_64 end interface interface - integer function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e_64 end interface interface - integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian_64 end interface interface - integer function trexio_write_rdm_1e_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_64 end interface interface - integer function trexio_write_rdm_1e_up_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_up_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_up_64 end interface interface - integer function trexio_write_rdm_1e_dn_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_dn_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn_64 end interface interface - integer function trexio_write_nucleus_charge (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_charge end interface interface - integer function trexio_write_nucleus_coord (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_nucleus_coord end interface interface - integer function trexio_write_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_max_ang_mom_plus_1 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_max_ang_mom_plus_1 end interface interface - integer function trexio_write_ecp_z_core (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_z_core (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_z_core end interface interface - integer function trexio_write_ecp_ang_mom (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_ang_mom (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_ang_mom end interface interface - integer function trexio_write_ecp_nucleus_index (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_nucleus_index end interface interface - integer function trexio_write_ecp_exponent (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_exponent (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_exponent end interface interface - integer function trexio_write_ecp_coefficient (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ecp_coefficient end interface interface - integer function trexio_write_ecp_power (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ecp_power (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ecp_power end interface interface - integer function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_nucleus_index end interface interface - integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_ang_mom end interface interface - integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_shell_factor end interface interface - integer function trexio_write_basis_shell_index (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_shell_index (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_basis_shell_index end interface interface - integer function trexio_write_basis_exponent (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_exponent end interface interface - integer function trexio_write_basis_coefficient (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_coefficient end interface interface - integer function trexio_write_basis_prim_factor (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_basis_prim_factor (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_basis_prim_factor end interface interface - integer function trexio_write_ao_shell (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ao_shell (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(4), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in) :: dset(*) end function trexio_write_ao_shell end interface interface - integer function trexio_write_ao_normalization (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_normalization end interface interface - integer function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_overlap end interface interface - integer function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_kinetic end interface interface - integer function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_potential_n_e end interface interface - integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_ao_1e_int_core_hamiltonian end interface interface - integer function trexio_write_mo_coefficient (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_coefficient (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_coefficient end interface interface - integer function trexio_write_mo_occupation (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_occupation end interface interface - integer function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_overlap end interface interface - integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_kinetic end interface interface - integer function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_potential_n_e end interface interface - integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), 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) + integer(trexio_exit_code) 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(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_mo_1e_int_core_hamiltonian end interface interface - integer function trexio_write_rdm_1e (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e end interface interface - integer function trexio_write_rdm_1e_up (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_up (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_up end interface interface - integer function trexio_write_rdm_1e_dn (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_rdm_1e_dn (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - real(8), intent(in) :: dset(*) + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) end function trexio_write_rdm_1e_dn end interface interface - integer function trexio_write_ao_2e_int_eri (trex_file, & + integer(trexio_exit_code) function trexio_write_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_ao_2e_int_eri end interface interface - integer function trexio_write_ao_2e_int_eri_lr (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_ao_2e_int_eri +end interface + +interface + integer(trexio_exit_code) function trexio_write_ao_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_ao_2e_int_eri_lr end interface interface - integer function trexio_write_mo_2e_int_eri (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_ao_2e_int_eri_lr (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_ao_2e_int_eri_lr +end interface + +interface + integer(trexio_exit_code) function trexio_write_mo_2e_int_eri (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_mo_2e_int_eri end interface interface - integer function trexio_write_mo_2e_int_eri_lr (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_mo_2e_int_eri +end interface + +interface + integer(trexio_exit_code) function trexio_write_mo_2e_int_eri_lr (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_mo_2e_int_eri_lr end interface interface - integer function trexio_write_rdm_2e (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_mo_2e_int_eri_lr (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_mo_2e_int_eri_lr +end interface + +interface + integer(trexio_exit_code) function trexio_write_rdm_2e (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e end interface interface - integer function trexio_write_rdm_2e_upup (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_rdm_2e (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_rdm_2e +end interface + +interface + integer(trexio_exit_code) function trexio_write_rdm_2e_upup (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_upup end interface interface - integer function trexio_write_rdm_2e_dndn (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_rdm_2e_upup (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_rdm_2e_upup +end interface + +interface + integer(trexio_exit_code) function trexio_write_rdm_2e_dndn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_dndn end interface interface - integer function trexio_write_rdm_2e_updn (trex_file, & + integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dndn (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_rdm_2e_dndn +end interface + +interface + integer(trexio_exit_code) function trexio_write_rdm_2e_updn (trex_file, & offset_file, buffer_size, & index_sparse, value_sparse) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - integer(8), intent(in), value :: offset_file - integer(8), intent(in), value :: buffer_size - integer(4), intent(in) :: index_sparse(*) - double precision, intent(in) :: value_sparse(*) + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) end function trexio_write_rdm_2e_updn end interface interface - integer function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_write_safe_rdm_2e_updn (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_rdm_2e_updn +end interface + +interface + integer(trexio_exit_code) function trexio_write_rdm_2e_dnup (trex_file, & + offset_file, buffer_size, & + index_sparse, value_sparse) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + real(c_double), intent(in) :: value_sparse(*) + end function trexio_write_rdm_2e_dnup +end interface + +interface + integer(trexio_exit_code) function trexio_write_safe_rdm_2e_dnup (trex_file, & + offset_file, buffer_size, & + index_sparse, index_size, & + value_sparse, value_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int32_t), intent(in) :: index_sparse(*) + integer(c_int64_t), intent(in), value :: index_size + real(c_double), intent(in) :: value_sparse(*) + integer(c_int64_t), intent(in), value :: value_size + end function trexio_write_safe_rdm_2e_dnup +end interface + +interface + integer(trexio_exit_code) function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_code_low end interface interface - integer function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_metadata_author_low end interface interface - integer function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_nucleus_label_low end interface interface - integer function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_class_low end interface interface - integer function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) + integer(trexio_exit_code) function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) use, intrinsic :: iso_c_binding - integer(8), intent(in), value :: trex_file - character, intent(in) :: dset(*) - integer(4), intent(in), value :: max_str_len + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len end function trexio_write_mo_symmetry_low end interface contains - integer(8) function trexio_open (filename, mode, backend, rc_open) + integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - character(len=*), intent(in) :: filename - character, intent(in), value :: mode - integer(trexio_backend), intent(in), value :: backend - integer(trexio_exit_code), intent(out) :: rc_open - character(len=len_trim(filename)+1) :: filename_c + character(len=*), intent(in) :: filename + character, intent(in), value :: mode + integer(trexio_back_end_t), intent(in), value :: back_end + integer(trexio_exit_code), intent(out) :: rc_open + character(len=len_trim(filename)+1) :: filename_c integer(trexio_exit_code) :: rc filename_c = trim(filename) // c_null_char - trexio_open = trexio_open_c(filename_c, mode, backend, rc_open) + trexio_open = trexio_open_c(filename_c, mode, back_end, rc_open) if (trexio_open == 0_8 .or. rc_open /= TREXIO_SUCCESS) then return endif @@ -3294,15 +4224,25 @@ contains endif end function trexio_open +integer(trexio_exit_code) function trexio_inquire (filename) + use, intrinsic :: iso_c_binding + implicit none + character(len=*), intent(in) :: filename + character(len=len_trim(filename)+1) :: filename_c + + filename_c = trim(filename) // c_null_char + trexio_inquire = trexio_inquire_c(filename_c) +end function trexio_inquire + subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - integer(8), intent(in), value :: max_num_str ! number of elements in strign array + integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in strign array integer, intent(in), value :: max_len_str ! maximum length of a string in an array character(len=*), intent(in) :: str_array(*) character(len=:), allocatable, intent(out) :: str_res - integer :: i + integer(c_int64_t) :: i str_res = '' do i = 1, max_num_str @@ -3315,19 +4255,17 @@ end subroutine trexio_strarray2str subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) implicit none - integer(8), intent(in), value :: max_num_str ! number of elements in strign array - integer, intent(in), value :: max_len_str ! maximum length of a string in an array - character, intent(in) :: str_flat(*) - character(len=*), intent(inout) :: str_array(*) + integer(c_int64_t), intent(in), value :: max_num_str ! number of elements in strign array + integer, intent(in), value :: max_len_str ! maximum length of a string in an array + character(kind=c_char), intent(in) :: str_flat(*) + character(len=*), intent(inout) :: str_array(*) character(len=max_len_str) :: tmp_str - integer :: i, j, k, ind, offset - integer(8) :: len_flat + integer(c_int64_t) :: i, j, k, ind, len_flat len_flat = (max_len_str+1)*max_num_str + 1 ind=1 - offset=1 do i=1,max_num_str k = 1 tmp_str='' @@ -3340,7 +4278,6 @@ subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) k = k + 1 enddo str_array(i)=tmp_str - offset=ind enddo end subroutine trexio_str2strarray @@ -3348,8 +4285,8 @@ end subroutine trexio_str2strarray subroutine trexio_assert(trexio_rc, check_rc, success_message) implicit none - integer, intent(in), value :: trexio_rc - integer, intent(in), value :: check_rc + integer, intent(in), value :: trexio_rc + integer, intent(in), value :: check_rc character(len=*), intent(in), optional :: success_message character*(128) :: str @@ -3359,69 +4296,69 @@ subroutine trexio_assert(trexio_rc, check_rc, success_message) else call trexio_string_of_error(trexio_rc, str) print *, trim(str) - call exit(1) + error stop 1 endif end subroutine trexio_assert -integer function trexio_read_metadata_package_version (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_read_metadata_package_version (trex_file, str, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_metadata_package_version = trexio_read_metadata_package_version_c(trex_file, str, max_str_len) end function trexio_read_metadata_package_version -integer function trexio_read_metadata_description (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_read_metadata_description (trex_file, str, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_metadata_description = trexio_read_metadata_description_c(trex_file, str, max_str_len) end function trexio_read_metadata_description -integer function trexio_read_nucleus_point_group (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_read_nucleus_point_group (trex_file, str, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_nucleus_point_group = trexio_read_nucleus_point_group_c(trex_file, str, max_str_len) end function trexio_read_nucleus_point_group -integer function trexio_read_basis_type (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_read_basis_type (trex_file, str, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_basis_type = trexio_read_basis_type_c(trex_file, str, max_str_len) end function trexio_read_basis_type -integer function trexio_read_mo_type (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_read_mo_type (trex_file, str, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character, intent(out) :: str(*) trexio_read_mo_type = trexio_read_mo_type_c(trex_file, str, max_str_len) end function trexio_read_mo_type -integer function trexio_read_metadata_code (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_read_metadata_code (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) - integer(8) :: metadata_code_num - integer :: rc + integer(c_int64_t) :: metadata_code_num + integer(trexio_exit_code) :: rc rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) if (rc /= TREXIO_SUCCESS) trexio_read_metadata_code = rc @@ -3440,15 +4377,15 @@ integer function trexio_read_metadata_code (trex_file, dset, max_str_len) end function trexio_read_metadata_code -integer function trexio_read_metadata_author (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_read_metadata_author (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) - integer(8) :: metadata_author_num - integer :: rc + integer(c_int64_t) :: metadata_author_num + integer(trexio_exit_code) :: rc rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) if (rc /= TREXIO_SUCCESS) trexio_read_metadata_author = rc @@ -3467,15 +4404,15 @@ integer function trexio_read_metadata_author (trex_file, dset, max_str_len) end function trexio_read_metadata_author -integer function trexio_read_nucleus_label (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_read_nucleus_label (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) - integer(8) :: nucleus_num - integer :: rc + integer(c_int64_t) :: nucleus_num + integer(trexio_exit_code) :: rc rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) if (rc /= TREXIO_SUCCESS) trexio_read_nucleus_label = rc @@ -3494,15 +4431,15 @@ integer function trexio_read_nucleus_label (trex_file, dset, max_str_len) end function trexio_read_nucleus_label -integer function trexio_read_mo_class (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_read_mo_class (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) - integer(8) :: mo_num - integer :: rc + integer(c_int64_t) :: mo_num + integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) trexio_read_mo_class = rc @@ -3521,15 +4458,15 @@ integer function trexio_read_mo_class (trex_file, dset, max_str_len) end function trexio_read_mo_class -integer function trexio_read_mo_symmetry (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_read_mo_symmetry (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(inout) :: dset(*) character, allocatable :: str_compiled(:) - integer(8) :: mo_num - integer :: rc + integer(c_int64_t) :: mo_num + integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) trexio_read_mo_symmetry = rc @@ -3548,11 +4485,11 @@ integer function trexio_read_mo_symmetry (trex_file, dset, max_str_len) end function trexio_read_mo_symmetry -integer function trexio_write_metadata_package_version (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_write_metadata_package_version (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c @@ -3563,11 +4500,11 @@ integer function trexio_write_metadata_package_version (trex_file, str, max_str_ end function trexio_write_metadata_package_version -integer function trexio_write_metadata_description (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_write_metadata_description (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c @@ -3578,11 +4515,11 @@ integer function trexio_write_metadata_description (trex_file, str, max_str_len) end function trexio_write_metadata_description -integer function trexio_write_nucleus_point_group (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_write_nucleus_point_group (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c @@ -3593,11 +4530,11 @@ integer function trexio_write_nucleus_point_group (trex_file, str, max_str_len) end function trexio_write_nucleus_point_group -integer function trexio_write_basis_type (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_write_basis_type (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c @@ -3608,11 +4545,11 @@ integer function trexio_write_basis_type (trex_file, str, max_str_len) end function trexio_write_basis_type -integer function trexio_write_mo_type (trex_file, str, max_str_len) +integer(trexio_exit_code) function trexio_write_mo_type (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(trexio_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: str character(len=len_trim(str)+1) :: str_c @@ -3623,15 +4560,15 @@ integer function trexio_write_mo_type (trex_file, str, max_str_len) end function trexio_write_mo_type -integer function trexio_write_metadata_code (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_write_metadata_code (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled - integer(8) :: metadata_code_num - integer :: rc + integer(c_int64_t) :: metadata_code_num + integer(trexio_exit_code) :: rc rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) if (rc /= TREXIO_SUCCESS) then @@ -3643,15 +4580,15 @@ integer function trexio_write_metadata_code (trex_file, dset, max_str_len) end function trexio_write_metadata_code -integer function trexio_write_metadata_author (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_write_metadata_author (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled - integer(8) :: metadata_author_num - integer :: rc + integer(c_int64_t) :: metadata_author_num + integer(trexio_exit_code) :: rc rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) if (rc /= TREXIO_SUCCESS) then @@ -3663,15 +4600,15 @@ integer function trexio_write_metadata_author (trex_file, dset, max_str_len) end function trexio_write_metadata_author -integer function trexio_write_nucleus_label (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_write_nucleus_label (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled - integer(8) :: nucleus_num - integer :: rc + integer(c_int64_t) :: nucleus_num + integer(trexio_exit_code) :: rc rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) if (rc /= TREXIO_SUCCESS) then @@ -3683,15 +4620,15 @@ integer function trexio_write_nucleus_label (trex_file, dset, max_str_len) end function trexio_write_nucleus_label -integer function trexio_write_mo_class (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_write_mo_class (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled - integer(8) :: mo_num - integer :: rc + integer(c_int64_t) :: mo_num + integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) then @@ -3703,15 +4640,15 @@ integer function trexio_write_mo_class (trex_file, dset, max_str_len) end function trexio_write_mo_class -integer function trexio_write_mo_symmetry (trex_file, dset, max_str_len) +integer(trexio_exit_code) function trexio_write_mo_symmetry (trex_file, dset, max_str_len) implicit none - integer(8), intent(in), value :: trex_file - integer(4), intent(in), value :: max_str_len + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len character(len=*), intent(in) :: dset(*) character(len=:), allocatable :: str_compiled - integer(8) :: mo_num - integer :: rc + integer(c_int64_t) :: mo_num + integer(trexio_exit_code) :: rc rc = trexio_read_mo_num_64(trex_file, mo_num) if (rc /= TREXIO_SUCCESS) then diff --git a/stable/champ/write_champ_csf.irp.f b/stable/champ/write_champ_csf.irp.f index eddd20a..b0299af 100644 --- a/stable/champ/write_champ_csf.irp.f +++ b/stable/champ/write_champ_csf.irp.f @@ -2,7 +2,7 @@ subroutine write_champ_csf implicit none integer, parameter :: istate=1 - character*(2048) :: format + character*(2048) :: fmt integer :: i, n_elements, j, k integer, allocatable :: list(:,:) @@ -19,24 +19,24 @@ subroutine write_champ_csf ! Determinants write(iunit, '(A, I10)') 'determinants', N_det - write(format,*) '(', N_det, '(F12.8, X))' - write(iunit, format) psi_coef(1:N_det,istate) + write(fmt,*) '(', N_det, '(F12.8, X))' + write(iunit, fmt) psi_coef(1:N_det,istate) - write(format,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))' + write(fmt,*) '( ', elec_alpha_num, '(I4,X), 2X, ', elec_beta_num, '(I4,X))' allocate ( list(bit_kind_size,2) ) do i=1, N_det call bitstring_to_list( psi_det(1,1,i), list(1,1), n_elements, N_int) call bitstring_to_list( psi_det(1,2,i), list(1,2), n_elements, N_int) - write(iunit,format) list(1:elec_alpha_num,1), list(1:elec_beta_num,2) + write(iunit,fmt) list(1:elec_alpha_num,1), list(1:elec_beta_num,2) end do write(iunit, '(A)') 'end' ! CSF write(iunit, '(A, I10, X, I3)') 'csf', N_csf, N_states - write(format,*) '(', N_csf, '(F12.8, X))' + write(fmt,*) '(', N_csf, '(F12.8, X))' do i=1,N_states - write(iunit, format) psi_csf_coef(1:N_csf,i) + write(iunit, fmt) psi_csf_coef(1:N_csf,i) end do write(iunit, '(A)') 'end' From 04f622031746bf629fb605908b032cc9cf8643ce Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 11 Apr 2022 23:05:24 +0200 Subject: [PATCH 2/5] Update trexio module --- devel/trexio/export_trexio.irp.f | 13 +- devel/trexio/import_trexio_integrals.irp.f | 106 ++++++------ devel/trexio/qp_import_trexio.py | 6 +- devel/trexio/trexio_f.f90 | 182 ++++----------------- 4 files changed, 88 insertions(+), 219 deletions(-) diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index d9e5e29..4595f2a 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -21,13 +21,12 @@ subroutine run call system('rm -rf '//trim(trexio_filename)//'.bak') call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak') -! call system('mv '//trim(trexio_filename)//' '//trim(trexio_filename)''//.bak) if (backend == 0) then f = trexio_open(trexio_filename, 'w', TREXIO_HDF5, rc) else if (backend == 1) then f = trexio_open(trexio_filename, 'w', TREXIO_TEXT, rc) endif - if (f == 0) then + if (f == 0_8) then print *, 'Unable to open TREXIO file for writing' print *, 'rc = ', rc stop -1 @@ -270,10 +269,7 @@ subroutine run 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) + rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) call check_success(rc) endif @@ -355,10 +351,7 @@ subroutine run 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) + rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) call check_success(rc) endif diff --git a/devel/trexio/import_trexio_integrals.irp.f b/devel/trexio/import_trexio_integrals.irp.f index a422ce2..6159a5e 100644 --- a/devel/trexio/import_trexio_integrals.irp.f +++ b/devel/trexio/import_trexio_integrals.irp.f @@ -13,14 +13,19 @@ subroutine run integer(8) :: f ! TREXIO file handle integer :: rc - integer ::i,j,k,l + integer ::i,j,k,l,m double precision :: integral - double precision, allocatable :: A(:,:) - integer :: n_integrals + integer :: n_integrals integer(key_kind), allocatable :: buffer_i(:) real(integral_kind), allocatable :: buffer_values(:) + + double precision, allocatable :: A(:,:) + double precision, allocatable :: V(:) + integer , allocatable :: Vi(:,:) + double precision, allocatable :: s + f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) if (f == 0_8) then print *, 'Unable to open TREXIO file for reading' @@ -29,10 +34,6 @@ subroutine run endif - double precision, allocatable :: A(:,:) - double precision, allocatable :: V(:) - double precision, allocatable :: s - allocate(A(ao_num, ao_num)) if (trexio_has_nucleus_repulsion(f)) then rc = trexio_read_nucleus_repulsion(f, s) @@ -45,6 +46,11 @@ subroutine run call ezfio_set_nuclei_io_nuclear_repulsion('Read') endif + ! AO integrals + ! ------------ + + allocate(A(ao_num, ao_num)) + if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_overlap(f, A) @@ -68,16 +74,16 @@ subroutine run call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read') endif - if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then - rc = trexio_read_ao_1e_int_ecp(f, A) - if (rc /= TREXIO_SUCCESS) then - print *, irp_here - print *, 'Error reading AO ECP local integrals' - stop -1 - endif - call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) - call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') - endif +! if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then +! rc = trexio_read_ao_1e_int_ecp(f, A) +! if (rc /= TREXIO_SUCCESS) then +! print *, irp_here +! print *, 'Error reading AO ECP local integrals' +! stop -1 +! endif +! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A) +! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read') +! endif if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then rc = trexio_read_ao_1e_int_potential_n_e(f, A) @@ -90,47 +96,37 @@ subroutine run call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read') endif + deallocate(A) + + ! AO 2e integrals + ! --------------- allocate(buffer_i(ao_num**3), buffer_values(ao_num**3)) - iunit = getunitandopen('W.qp','r') - n_integrals=0 - i = 1 - j = 1 - k = 1 - l = 1 - buffer_values = 0.d0 - do - read (iunit,*,end=13) i,j,k,l, integral - if (i<0 .or. i>ao_num) then - print *, i - stop 'i out of bounds in W.qp' - endif - if (j<0 .or. j>ao_num) then - print *, j - stop 'j out of bounds in W.qp' - endif - if (k<0 .or. k>ao_num) then - print *, k - stop 'k out of bounds in W.qp' - endif - if (l<0 .or. l>ao_num) then - print *, l - stop 'l out of bounds in W.qp' - endif - n_integrals += 1 - call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) ) - buffer_values(n_integrals) = integral - if (n_integrals == size(buffer_i)) then - call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) - n_integrals = 0 - endif - enddo - 13 continue - close(iunit) + allocate(Vi(4,ao_num**3), V(ao_num**3)) - if (n_integrals > 0) then - call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) - endif + integer*8 :: offset, icount + + offset = 0_8 + icount = 0_8 + rc = TREXIO_SUCCESS + do while (icount == size(V)) + rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V) + if (rc /= TREXIO_SUCCESS) then + exit + endif + do m=1,icount + i = Vi(1,m) + j = Vi(2,m) + k = Vi(3,m) + l = Vi(4,m) + integral = V(m) + call two_e_integrals_index(i, j, k, l, buffer_i(m) ) + buffer_values(m) = integral + enddo + call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values) + offset = offset + icount + end do + n_integrals = offset call map_sort(ao_integrals_map) call map_unique(ao_integrals_map) diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py index 2037a8f..6457df4 100755 --- a/devel/trexio/qp_import_trexio.py +++ b/devel/trexio/qp_import_trexio.py @@ -245,10 +245,14 @@ def write_ezfio(trexio_filename, filename): labels = { "Canonical" : "Canonical", "RHF" : "Canonical", + "BOYS" : "Localized", "ROHF" : "Canonical", "UHF" : "Canonical", "Natural": "Natural" } - label = labels[trexio.read_mo_type(trexio_file)] + try: + label = labels[trexio.read_mo_type(trexio_file)] + except: + label = "None" ezfio.set_mo_basis_mo_label(label) try: diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 index 26c9f94..fe1e25e 100644 --- a/devel/trexio/trexio_f.f90 +++ b/devel/trexio/trexio_f.f90 @@ -117,7 +117,7 @@ character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0" integer :: TREXIO_VERSION_MAJOR = 2 integer :: TREXIO_VERSION_MINOR = 2 integer :: TREXIO_VERSION_PATCH = 0 -character(len = 64) :: TREXIO_GIT_HASH = "5834244b302daa1b283349404aaa35dd71c7b929" +character(len = 64) :: TREXIO_GIT_HASH = "eaeeee5e13f09a4738dedc295c100c32a291e9a6" interface integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) @@ -528,19 +528,11 @@ interface end interface interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_local -end interface - -interface - integer(trexio_exit_code) function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_ao_1e_int_ecp_non_local + end function trexio_has_ao_1e_int_ecp end interface interface @@ -592,19 +584,11 @@ interface end interface interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C) + integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp (trex_file) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_local -end interface - -interface - integer(trexio_exit_code) function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - end function trexio_has_mo_1e_int_ecp_non_local + end function trexio_has_mo_1e_int_ecp end interface interface @@ -1347,21 +1331,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_local_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_non_local_32 + end function trexio_read_ao_1e_int_ecp_32 end interface interface @@ -1419,21 +1394,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_local_32 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_non_local_32 + end function trexio_read_mo_1e_int_ecp_32 end interface interface @@ -1662,21 +1628,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_local_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_non_local_64 + end function trexio_read_ao_1e_int_ecp_64 end interface interface @@ -1734,21 +1691,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_local_64 -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_non_local_64 + end function trexio_read_mo_1e_int_ecp_64 end interface interface @@ -1977,21 +1925,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_local -end interface - -interface - integer(trexio_exit_code) function trexio_read_ao_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_ao_1e_int_ecp_non_local + end function trexio_read_ao_1e_int_ecp end interface interface @@ -2049,21 +1988,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_local -end interface - -interface - integer(trexio_exit_code) function trexio_read_mo_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(out) :: dset(*) - end function trexio_read_mo_1e_int_ecp_non_local + end function trexio_read_mo_1e_int_ecp end interface interface @@ -3117,21 +3047,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_local_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_non_local_32 + end function trexio_write_ao_1e_int_ecp_32 end interface interface @@ -3189,21 +3110,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_32 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_local_32 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_float), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_non_local_32 + end function trexio_write_mo_1e_int_ecp_32 end interface interface @@ -3432,21 +3344,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_local_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_non_local_64 + end function trexio_write_ao_1e_int_ecp_64 end interface interface @@ -3504,21 +3407,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_local_64 -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_non_local_64 + end function trexio_write_mo_1e_int_ecp_64 end interface interface @@ -3747,21 +3641,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_local -end interface - -interface - integer(trexio_exit_code) function trexio_write_ao_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_ao_1e_int_ecp_non_local + end function trexio_write_ao_1e_int_ecp end interface interface @@ -3819,21 +3704,12 @@ interface end interface interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C) + integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding import integer(c_int64_t), intent(in), value :: trex_file real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_local -end interface - -interface - integer(trexio_exit_code) function trexio_write_mo_1e_int_ecp_non_local (trex_file, dset) bind(C) - use, intrinsic :: iso_c_binding - import - integer(c_int64_t), intent(in), value :: trex_file - real(c_double), intent(in) :: dset(*) - end function trexio_write_mo_1e_int_ecp_non_local + end function trexio_write_mo_1e_int_ecp end interface interface From fcce80d899dca012cf862f832a7d9726c8ffa8d9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 27 Apr 2022 15:16:08 +0200 Subject: [PATCH 3/5] Export determinants in TREXIO --- devel/trexio/export_trexio.irp.f | 165 ++++--- devel/trexio/trexio_f.f90 | 711 ++++++++++++++++++++++++++++++- 2 files changed, 812 insertions(+), 64 deletions(-) diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 4595f2a..5166117 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -40,10 +40,10 @@ subroutine run print *, 'Electrons' rc = trexio_write_electron_up_num(f, elec_alpha_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_electron_dn_num(f, elec_beta_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Nuclei @@ -52,19 +52,19 @@ subroutine run print *, 'Nuclei' rc = trexio_write_nucleus_num(f, nucl_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_charge(f, nucl_charge) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_coord(f, nucl_coord_transp) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_label(f, nucl_label, 32) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Pseudo-potentials @@ -141,28 +141,28 @@ subroutine run lmax(:) = lmax(:)+1 rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove)) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_num(f, num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_ang_mom(f, ang_mom) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_nucleus_index(f, nucleus_index) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_exponent(f, exponent) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_coefficient(f, coefficient) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ecp_power(f, power) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) endif @@ -174,19 +174,19 @@ subroutine run rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian')) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_prim_num(f, prim_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_shell_num(f, shell_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) allocate(factor(shell_num)) if (ao_normalized) then @@ -195,18 +195,18 @@ subroutine run factor(1:shell_num) = 1.d0 endif rc = trexio_write_basis_shell_factor(f, factor) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) deallocate(factor) rc = trexio_write_basis_shell_index(f, shell_index) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_exponent(f, prim_expo) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_basis_coefficient(f, prim_coef) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) allocate(factor(prim_num)) if (primitives_normalized) then @@ -215,7 +215,7 @@ subroutine run factor(1:prim_num) = 1.d0 endif rc = trexio_write_basis_prim_factor(f, factor) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) deallocate(factor) @@ -225,13 +225,13 @@ subroutine run print *, 'AOs' rc = trexio_write_ao_num(f, ao_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_cartesian(f, 1) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_shell(f, ao_shell) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) integer :: i, pow0(3), powA(3), j, k, l, nz double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c @@ -251,7 +251,7 @@ subroutine run factor(:) = 1.d0 endif rc = trexio_write_ao_normalization(f, factor) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) deallocate(factor) ! One-e AO integrals @@ -260,21 +260,21 @@ subroutine run print *, 'AO integrals' rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) if (do_pseudo) then rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) endif rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Two-e AO integrals ! ------------------ @@ -308,7 +308,7 @@ subroutine run eri_index(4,icount) = l if (icount == BUFSIZE) then rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) offset += icount icount = 0_8 end if @@ -319,7 +319,7 @@ subroutine run if (icount >= 0_8) then rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end if end if @@ -330,13 +330,13 @@ subroutine run print *, 'MOs' rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label))) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_num(f, mo_num) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_coefficient(f, mo_coef) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! One-e MO integrals @@ -345,18 +345,18 @@ subroutine run print *, 'MO integrals' rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) if (do_pseudo) then rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) endif rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Two-e MO integrals ! ------------------ @@ -385,7 +385,7 @@ subroutine run eri_index(4,icount) = l if (icount == BUFSIZE) then rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) offset += icount icount = 0_8 end if @@ -396,7 +396,7 @@ subroutine run if (icount >= 0_8) then rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end if end if @@ -406,13 +406,13 @@ subroutine run ! --------- rc = trexio_write_rdm_1e(f,one_e_dm_mo) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) ! Two-e RDM @@ -437,7 +437,7 @@ subroutine run eri_index(4,icount) = l if (icount == BUFSIZE) then rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) offset += icount icount = 0_8 end if @@ -448,29 +448,68 @@ subroutine run if (icount >= 0_8) then rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end if end if ! ------------------------------------------------------------------------------ + ! Determinants + ! ------------ + + integer*8, allocatable :: det_buffer(:,:,:) + double precision, allocatable :: coef_buffer(:,:) + integer :: nint + +! rc = trexio_read_determinant_int64_num(f, nint) +! call trexio_assert(rc, TREXIO_SUCCESS) + nint = N_int + if (nint /= N_int) then + stop 'Problem with N_int' + endif + allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) ) + + icount = 0_8 + offset = 0_8 + rc = trexio_set_state (f, 0) + do k=1,n_det + icount += 1_8 + det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k) + coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states) + if (icount == BUFSIZE) then + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_list(f, offset, icount, det_buffer) + call trexio_assert(rc, TREXIO_SUCCESS) + do i=1,N_states + rc = trexio_set_state (f, i-1) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i)) + end do + rc = trexio_set_state (f, 0) + offset += icount + icount = 0_8 + end if + end do + + if (icount >= 0_8) then + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_list(f, offset, icount, det_buffer) + call trexio_assert(rc, TREXIO_SUCCESS) + do i=1,N_states + rc = trexio_set_state (f, i-1) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i)) + end do + rc = trexio_set_state (f, 0) + end if + + deallocate ( det_buffer, coef_buffer ) + rc = trexio_close(f) - call check_success(rc) + call trexio_assert(rc, TREXIO_SUCCESS) end -subroutine check_success(rc) - use trexio - implicit none - integer, intent(in) :: rc - character*(128) :: str - if (rc /= TREXIO_SUCCESS) then - call trexio_string_of_error(rc,str) - print *, 'TREXIO Error: ' //trim(str) - stop -1 - endif -end - ! -*- mode: f90 -*- diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 index fe1e25e..be6a2c9 100644 --- a/devel/trexio/trexio_f.f90 +++ b/devel/trexio/trexio_f.f90 @@ -37,9 +37,16 @@ integer(trexio_exit_code), parameter :: TREXIO_UNSAFE_ARRAY_DIM = 23 integer(trexio_exit_code), parameter :: TREXIO_ATTR_MISSING = 24 integer(trexio_exit_code), parameter :: TREXIO_DSET_MISSING = 25 integer(trexio_exit_code), parameter :: TREXIO_BACK_END_MISSING = 26 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_6 = 27 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_7 = 28 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_8 = 29 integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 integer(trexio_exit_code), parameter :: TREXIO_INT_SIZE_OVERFLOW = 31 integer(trexio_exit_code), parameter :: TREXIO_SAFE_MODE = 32 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ELECTRON_NUM = 33 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_DETERMINANT_NUM = 34 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_STATE = 35 +integer(trexio_exit_code), parameter :: TREXIO_VERSION_PARSING_ISSUE = 36 interface subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') @@ -107,17 +114,59 @@ interface end function trexio_inquire_c end interface +interface + integer(trexio_exit_code) function trexio_set_state (trex_file, state) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: state + end function trexio_set_state +end interface + +interface + integer(trexio_exit_code) function trexio_get_state (trex_file, state) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: state + end function trexio_get_state +end interface + interface integer function trexio_info () bind(C) use, intrinsic :: iso_c_binding end function trexio_info end interface +interface + integer(trexio_exit_code) function trexio_to_orbital_list(N_int, d1, list, occupied_num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int32_t), intent(in), value :: N_int + integer(c_int64_t), intent(in) :: d1(*) + integer(c_int32_t), intent(out) :: list(*) + integer(c_int32_t), intent(inout) :: occupied_num + end function trexio_to_orbital_list +end interface + +interface + integer(trexio_exit_code) function trexio_to_orbital_list_up_dn(N_int, d1, list_up, list_dn, occ_num_up, occ_num_dn) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int32_t), intent(in), value :: N_int + integer(c_int64_t), intent(in) :: d1(*) + integer(c_int32_t), intent(out) :: list_up(*) + integer(c_int32_t), intent(out) :: list_dn(*) + integer(c_int32_t), intent(inout) :: occ_num_up + integer(c_int32_t), intent(inout) :: occ_num_dn + end function trexio_to_orbital_list_up_dn +end interface + character(len = 12) :: TREXIO_PACKAGE_VERSION = "2.2.0" integer :: TREXIO_VERSION_MAJOR = 2 integer :: TREXIO_VERSION_MINOR = 2 integer :: TREXIO_VERSION_PATCH = 0 -character(len = 64) :: TREXIO_GIT_HASH = "eaeeee5e13f09a4738dedc295c100c32a291e9a6" +character(len = 64) :: TREXIO_GIT_HASH = "dc783bc1e03a48b3d3d020edf6ce349d533dc8d6" interface integer(trexio_exit_code) function trexio_delete_metadata (trex_file) bind(C) @@ -207,6 +256,22 @@ interface end function trexio_delete_mo_2e_int end interface +interface + integer(trexio_exit_code) function trexio_delete_determinant (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_determinant +end interface + +interface + integer(trexio_exit_code) function trexio_delete_state (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_state +end interface + interface integer(trexio_exit_code) function trexio_delete_rdm (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -215,6 +280,14 @@ interface end function trexio_delete_rdm end interface +interface + integer(trexio_exit_code) function trexio_delete_qmc (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(trexio_t), intent(in), value :: trex_file + end function trexio_delete_qmc +end interface + interface integer(trexio_exit_code) function trexio_has_metadata_code_num (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -239,6 +312,14 @@ interface end function trexio_has_metadata_unsafe end interface +interface + integer(trexio_exit_code) function trexio_has_electron_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_electron_num +end interface + interface integer(trexio_exit_code) function trexio_has_electron_up_num (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -319,6 +400,30 @@ interface end function trexio_has_mo_num end interface +interface + integer(trexio_exit_code) function trexio_has_determinant_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_determinant_num +end interface + +interface + integer(trexio_exit_code) function trexio_has_state_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_state_num +end interface + +interface + integer(trexio_exit_code) function trexio_has_qmc_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_num +end interface + interface integer(trexio_exit_code) function trexio_has_metadata_package_version (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -623,6 +728,30 @@ interface end function trexio_has_rdm_1e_dn end interface +interface + integer(trexio_exit_code) function trexio_has_qmc_point (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_point +end interface + +interface + integer(trexio_exit_code) function trexio_has_qmc_psi (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_psi +end interface + +interface + integer(trexio_exit_code) function trexio_has_qmc_e_loc (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_qmc_e_loc +end interface + interface integer(trexio_exit_code) function trexio_has_ao_2e_int_eri (trex_file) bind(C) use, intrinsic :: iso_c_binding @@ -735,6 +864,14 @@ interface end function trexio_has_mo_symmetry end interface +interface + integer(trexio_exit_code) function trexio_has_state_label (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_state_label +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -762,6 +899,15 @@ interface end function trexio_read_metadata_unsafe_32 end interface +interface + integer(trexio_exit_code) function trexio_read_electron_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_electron_num_32 +end interface + interface integer(trexio_exit_code) function trexio_read_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -852,6 +998,33 @@ interface end function trexio_read_mo_num_32 end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_determinant_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_state_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_state_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_qmc_num_32 +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -879,6 +1052,15 @@ interface end function trexio_read_metadata_unsafe_64 end interface +interface + integer(trexio_exit_code) function trexio_read_electron_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_electron_num_64 +end interface + interface integer(trexio_exit_code) function trexio_read_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -969,6 +1151,33 @@ interface end function trexio_read_mo_num_64 end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_determinant_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_state_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_state_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: num + end function trexio_read_qmc_num_64 +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -996,6 +1205,15 @@ interface end function trexio_read_metadata_unsafe end interface +interface + integer(trexio_exit_code) function trexio_read_electron_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_electron_num +end interface + interface integer(trexio_exit_code) function trexio_read_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -1086,6 +1304,33 @@ interface end function trexio_read_mo_num end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_determinant_num +end interface + +interface + integer(trexio_exit_code) function trexio_read_state_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_state_num +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(out) :: num + end function trexio_read_qmc_num +end interface + interface integer(trexio_exit_code) function trexio_read_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_read_metadata_package_version") @@ -1438,6 +1683,33 @@ interface end function trexio_read_rdm_1e_dn_32 end interface +interface + integer(trexio_exit_code) function trexio_read_qmc_point_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) + end function trexio_read_qmc_point_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_psi_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) + end function trexio_read_qmc_psi_32 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_e_loc_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(out) :: dset(*) + end function trexio_read_qmc_e_loc_32 +end interface + interface integer(trexio_exit_code) function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -1735,6 +2007,33 @@ interface end function trexio_read_rdm_1e_dn_64 end interface +interface + integer(trexio_exit_code) function trexio_read_qmc_point_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_point_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_psi_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_psi_64 +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_e_loc_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_e_loc_64 +end interface + interface integer(trexio_exit_code) function trexio_read_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -2032,6 +2331,33 @@ interface end function trexio_read_rdm_1e_dn end interface +interface + integer(trexio_exit_code) function trexio_read_qmc_point (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_point +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_psi (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_psi +end interface + +interface + integer(trexio_exit_code) function trexio_read_qmc_e_loc (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(out) :: dset(*) + end function trexio_read_qmc_e_loc +end interface + interface integer(trexio_exit_code) function trexio_read_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & @@ -2451,6 +2777,16 @@ interface end function trexio_read_mo_symmetry_low end interface +interface + integer(trexio_exit_code) function trexio_read_state_label_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(out) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len + end function trexio_read_state_label_low +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2478,6 +2814,15 @@ interface end function trexio_write_metadata_unsafe_32 end interface +interface + integer(trexio_exit_code) function trexio_write_electron_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_electron_num_32 +end interface + interface integer(trexio_exit_code) function trexio_write_electron_up_num_32 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2568,6 +2913,33 @@ interface end function trexio_write_mo_num_32 end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_determinant_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_state_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_state_num_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_qmc_num_32 +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2595,6 +2967,15 @@ interface end function trexio_write_metadata_unsafe_64 end interface +interface + integer(trexio_exit_code) function trexio_write_electron_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_electron_num_64 +end interface + interface integer(trexio_exit_code) function trexio_write_electron_up_num_64 (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2685,6 +3066,33 @@ interface end function trexio_write_mo_num_64 end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_determinant_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_state_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_state_num_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: num + end function trexio_write_qmc_num_64 +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_code_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2712,6 +3120,15 @@ interface end function trexio_write_metadata_unsafe end interface +interface + integer(trexio_exit_code) function trexio_write_electron_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_electron_num +end interface + interface integer(trexio_exit_code) function trexio_write_electron_up_num (trex_file, num) bind(C) use, intrinsic :: iso_c_binding @@ -2802,6 +3219,33 @@ interface end function trexio_write_mo_num end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_determinant_num +end interface + +interface + integer(trexio_exit_code) function trexio_write_state_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_state_num +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: num + end function trexio_write_qmc_num +end interface + interface integer(trexio_exit_code) function trexio_write_metadata_package_version_c (trex_file, str, max_str_len) & bind(C, name="trexio_write_metadata_package_version") @@ -3154,6 +3598,33 @@ interface end function trexio_write_rdm_1e_dn_32 end interface +interface + integer(trexio_exit_code) function trexio_write_qmc_point_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) + end function trexio_write_qmc_point_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_psi_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) + end function trexio_write_qmc_psi_32 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_e_loc_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_float), intent(in) :: dset(*) + end function trexio_write_qmc_e_loc_32 +end interface + interface integer(trexio_exit_code) function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -3451,6 +3922,33 @@ interface end function trexio_write_rdm_1e_dn_64 end interface +interface + integer(trexio_exit_code) function trexio_write_qmc_point_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_point_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_psi_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_psi_64 +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_e_loc_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_e_loc_64 +end interface + interface integer(trexio_exit_code) function trexio_write_nucleus_charge (trex_file, dset) bind(C) use, intrinsic :: iso_c_binding @@ -3748,6 +4246,33 @@ interface end function trexio_write_rdm_1e_dn end interface +interface + integer(trexio_exit_code) function trexio_write_qmc_point (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_point +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_psi (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_psi +end interface + +interface + integer(trexio_exit_code) function trexio_write_qmc_e_loc (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + real(c_double), intent(in) :: dset(*) + end function trexio_write_qmc_e_loc +end interface + interface integer(trexio_exit_code) function trexio_write_ao_2e_int_eri (trex_file, & offset_file, buffer_size, & @@ -4077,6 +4602,143 @@ interface end function trexio_write_mo_symmetry_low end interface +interface + integer(trexio_exit_code) function trexio_write_state_label_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + character(kind=c_char), intent(in) :: dset(*) + integer(c_int32_t), intent(in), value :: max_str_len + end function trexio_write_state_label_low +end interface + +interface + integer(trexio_exit_code) function trexio_has_determinant_list (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_has_determinant_coefficient (trex_file) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + end function trexio_has_determinant_coefficient +end interface +interface + integer(trexio_exit_code) function trexio_read_determinant_list(trex_file, & + offset_file, buffer_size, list) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int64_t), intent(out) :: list(*) + end function trexio_read_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_read_safe_determinant_list (trex_file, & + offset_file, buffer_size, & + list, list_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + integer(c_int64_t), intent(out) :: list(*) + integer(c_int64_t), intent(in), value :: list_size + end function trexio_read_safe_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_read_safe_determinant_coefficient (trex_file, & + offset_file, buffer_size, & + coefficient, coefficient_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + real(c_double), intent(out) :: coefficient(*) + integer(c_int64_t), intent(in), value :: coefficient_size + end function trexio_read_safe_determinant_coefficient +end interface + +interface + integer(trexio_exit_code) function trexio_read_determinant_coefficient(trex_file, & + offset_file, buffer_size, coefficient) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(inout) :: buffer_size + real(c_double), intent(out) :: coefficient(*) + end function trexio_read_determinant_coefficient +end interface + +interface + integer(trexio_exit_code) function trexio_read_determinant_coefficient_size (trex_file, & + size_max) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(out) :: size_max + end function trexio_read_determinant_coefficient_size +end interface +interface + integer(trexio_exit_code) function trexio_write_determinant_list (trex_file, & + offset_file, buffer_size, list) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int64_t), intent(in) :: list(*) + end function trexio_write_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_write_safe_determinant_list (trex_file, & + offset_file, buffer_size, & + list, list_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + integer(c_int64_t), intent(in) :: list(*) + integer(c_int64_t), intent(in), value :: list_size + end function trexio_write_safe_determinant_list +end interface + +interface + integer(trexio_exit_code) function trexio_write_determinant_coefficient(trex_file, & + offset_file, buffer_size, coefficient) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + real(c_double), intent(in) :: coefficient(*) + end function trexio_write_determinant_coefficient +end interface + +interface + integer(trexio_exit_code) function trexio_write_safe_determinant_coefficient (trex_file, & + offset_file, buffer_size, & + coefficient, coefficient_size) bind(C) + use, intrinsic :: iso_c_binding + import + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int64_t), intent(in), value :: offset_file + integer(c_int64_t), intent(in), value :: buffer_size + real(c_double), intent(in) :: coefficient(*) + integer(c_int64_t), intent(in), value :: coefficient_size + end function trexio_write_safe_determinant_coefficient +end interface contains integer(trexio_t) function trexio_open (filename, mode, back_end, rc_open) use, intrinsic :: iso_c_binding, only : c_null_char @@ -4361,6 +5023,33 @@ integer(trexio_exit_code) function trexio_read_mo_symmetry (trex_file, dset, max end function trexio_read_mo_symmetry +integer(trexio_exit_code) function trexio_read_state_label (trex_file, dset, max_str_len) + implicit none + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(c_int64_t) :: state_num + integer(trexio_exit_code) :: rc + + rc = trexio_read_state_num_64(trex_file, state_num) + if (rc /= TREXIO_SUCCESS) trexio_read_state_label = rc + + allocate(str_compiled(state_num*(max_str_len+1)+1)) + + rc = trexio_read_state_label_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_state_label = rc + else + call trexio_str2strarray(str_compiled, state_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_state_label = TREXIO_SUCCESS + endif + +end function trexio_read_state_label + integer(trexio_exit_code) function trexio_write_metadata_package_version (trex_file, str, max_str_len) use, intrinsic :: iso_c_binding, only : c_null_char implicit none @@ -4536,4 +5225,24 @@ integer(trexio_exit_code) function trexio_write_mo_symmetry (trex_file, dset, ma end function trexio_write_mo_symmetry +integer(trexio_exit_code) function trexio_write_state_label (trex_file, dset, max_str_len) + implicit none + integer(c_int64_t), intent(in), value :: trex_file + integer(c_int32_t), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(c_int64_t) :: state_num + integer(trexio_exit_code) :: rc + + rc = trexio_read_state_num_64(trex_file, state_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_state_label = rc + else + call trexio_strarray2str(dset, state_num, max_str_len, str_compiled) + trexio_write_state_label = trexio_write_state_label_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_state_label + end module trexio From 9745795b3d5cc59a363ef36c93f41b15a2877921 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 27 Apr 2022 16:06:56 +0200 Subject: [PATCH 4/5] Import WF from TREXIO --- devel/trexio/export_trexio.irp.f | 8 +- devel/trexio/import_trexio_determinants.irp.f | 79 +++++++++++++++++++ devel/trexio/import_trexio_integrals.irp.f | 4 +- 3 files changed, 87 insertions(+), 4 deletions(-) create mode 100644 devel/trexio/import_trexio_determinants.irp.f diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 5166117..8a04862 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -12,8 +12,8 @@ subroutine run ! Exports the wave function in TREXIO format END_DOC - integer(8) :: f ! TREXIO file handle - integer :: rc + integer(trexio_t) :: f ! TREXIO file handle + integer(trexio_exit_code) :: rc double precision, allocatable :: factor(:) print *, 'TREXIO file : '//trim(trexio_filename) @@ -472,7 +472,11 @@ subroutine run icount = 0_8 offset = 0_8 + rc = trexio_write_state_num(f, n_states) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_set_state (f, 0) + call trexio_assert(rc, TREXIO_SUCCESS) do k=1,n_det icount += 1_8 det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k) diff --git a/devel/trexio/import_trexio_determinants.irp.f b/devel/trexio/import_trexio_determinants.irp.f new file mode 100644 index 0000000..1759bb9 --- /dev/null +++ b/devel/trexio/import_trexio_determinants.irp.f @@ -0,0 +1,79 @@ +program import_determinants_ao + call run +end + +subroutine run + use trexio + use map_module + implicit none + BEGIN_DOC +! Program to import determinants from TREXIO + END_DOC + + integer(trexio_t) :: f ! TREXIO file handle + integer(trexio_exit_code) :: rc + + integer :: m + + double precision, allocatable :: coef_buffer(:,:) + integer*8 , allocatable :: det_buffer(:,:,:) + + f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc) + if (f == 0_8) then + print *, 'Unable to open TREXIO file for reading' + print *, 'rc = ', rc + stop -1 + endif + + + + ! Determinants + ! ------------ + + integer :: nint, nstates + integer :: bufsize + + rc = trexio_read_state_num(f, nstates) + call trexio_assert(rc, TREXIO_SUCCESS) + +! rc = trexio_read_determinant_int64_num(f, nint) +! call trexio_assert(rc, TREXIO_SUCCESS) + nint = N_int + if (nint /= N_int) then + stop 'Problem with N_int' + endif + + integer*8 :: offset, icount + + rc = trexio_read_determinant_num(f, bufsize) + call trexio_assert(rc, TREXIO_SUCCESS) + print *, 'N_det = ', bufsize + + allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) ) + + + offset = 0_8 + icount = bufsize + + rc = trexio_read_determinant_list(f, offset, icount, det_buffer) + call trexio_assert(rc, TREXIO_SUCCESS) + if (icount /= bufsize) then + print *, 'error: bufsize /= N_det: ', bufsize, icount + stop -1 + endif + + do m=1,nstates + rc = trexio_set_state(f, m-1) + call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m)) + call trexio_assert(rc, TREXIO_SUCCESS) + if (icount /= bufsize) then + print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize + stop -1 + endif + enddo + + call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer) + + +end diff --git a/devel/trexio/import_trexio_integrals.irp.f b/devel/trexio/import_trexio_integrals.irp.f index 6159a5e..990b7df 100644 --- a/devel/trexio/import_trexio_integrals.irp.f +++ b/devel/trexio/import_trexio_integrals.irp.f @@ -10,8 +10,8 @@ subroutine run ! Program to import integrals from TREXIO END_DOC - integer(8) :: f ! TREXIO file handle - integer :: rc + integer(trexio_t) :: f ! TREXIO file handle + integer(trexio_exit_code) :: rc integer ::i,j,k,l,m double precision :: integral From 63f93db5849fce0f62c9379ec35b8d949770c0d2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 5 May 2022 13:26:51 +0200 Subject: [PATCH 5/5] Improve trexio module --- devel/trexio/EZFIO.cfg | 18 +++++++-- devel/trexio/export_trexio.irp.f | 65 ++++++++++++++++++-------------- devel/trexio/qp_import_trexio.py | 3 +- 3 files changed, 53 insertions(+), 33 deletions(-) diff --git a/devel/trexio/EZFIO.cfg b/devel/trexio/EZFIO.cfg index e99dba9..396fa5c 100644 --- a/devel/trexio/EZFIO.cfg +++ b/devel/trexio/EZFIO.cfg @@ -16,15 +16,27 @@ doc: If True, export two-body reduced density matrix interface: ezfio, ocaml, provider default: False -[export_ao_ints] +[export_ao_one_e_ints] +type: logical +doc: If True, export one-electron integrals in AO basis +interface: ezfio, ocaml, provider +default: False + +[export_mo_one_e_ints] +type: logical +doc: If True, export one-electron integrals in MO basis +interface: ezfio, ocaml, provider +default: False + +[export_ao_two_e_ints] type: logical doc: If True, export two-electron integrals in AO basis interface: ezfio, ocaml, provider default: False -[export_mo_ints] +[export_mo_two_e_ints] type: logical doc: If True, export two-electron integrals in MO basis interface: ezfio, ocaml, provider -default: True +default: False diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f index 8a04862..082806a 100644 --- a/devel/trexio/export_trexio.irp.f +++ b/devel/trexio/export_trexio.irp.f @@ -257,29 +257,32 @@ subroutine run ! One-e AO integrals ! ------------------ - print *, 'AO integrals' + if (export_ao_one_e_ints) then + print *, 'AO one-e integrals' - rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) - call trexio_assert(rc, TREXIO_SUCCESS) - - rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) - call trexio_assert(rc, TREXIO_SUCCESS) - - rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) - call trexio_assert(rc, TREXIO_SUCCESS) - - if (do_pseudo) then - rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) + rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) call trexio_assert(rc, TREXIO_SUCCESS) - endif - rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) - call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) + + rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) + call trexio_assert(rc, TREXIO_SUCCESS) + + if (do_pseudo) then + rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local) + call trexio_assert(rc, TREXIO_SUCCESS) + endif + + rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) + end if ! Two-e AO integrals ! ------------------ - if (export_ao_ints) then + if (export_ao_two_e_ints) then + print *, 'AO two-e integrals' PROVIDE ao_two_e_integrals_in_map integer(8), parameter :: BUFSIZE=10000_8 @@ -342,26 +345,29 @@ subroutine run ! One-e MO integrals ! ------------------ - print *, 'MO integrals' + if (export_mo_two_e_ints) then + print *, 'MO one-e integrals' - rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) - call trexio_assert(rc, TREXIO_SUCCESS) - - rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) - call trexio_assert(rc, TREXIO_SUCCESS) - - if (do_pseudo) then - rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) + rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) call trexio_assert(rc, TREXIO_SUCCESS) - endif - rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals) - call trexio_assert(rc, TREXIO_SUCCESS) + rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) + call trexio_assert(rc, TREXIO_SUCCESS) + + if (do_pseudo) then + rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local) + call trexio_assert(rc, TREXIO_SUCCESS) + endif + + rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals) + call trexio_assert(rc, TREXIO_SUCCESS) + end if ! Two-e MO integrals ! ------------------ - if (export_mo_ints) then + if (export_mo_two_e_ints) then + print *, 'MO two-e integrals' PROVIDE mo_two_e_integrals_in_map double precision, external :: mo_two_e_integral @@ -420,6 +426,7 @@ subroutine run if (export_rdm) then PROVIDE two_e_dm_mo + print *, 'Two-e RDM' icount = 0_8 offset = 0_8 diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py index 6457df4..9de0940 100755 --- a/devel/trexio/qp_import_trexio.py +++ b/devel/trexio/qp_import_trexio.py @@ -373,7 +373,8 @@ def get_full_path(file_path): if __name__ == '__main__': ARGUMENTS = docopt(__doc__) - trexio_filename = get_full_path(ARGUMENTS['FILE']) + FILE = get_full_path(ARGUMENTS['FILE']) + trexio_filename = FILE if ARGUMENTS["--output"]: EZFIO_FILE = get_full_path(ARGUMENTS["--output"])