TREXIO Format Support in ElemCo.jl

TREXIO - A standalone Julia implementation of the TREXIO format

This module provides a standalone implementation of the TREXIO format for quantum chemistry data exchange. It follows the TREXIO specification closely and can be used independently of any quantum chemistry package.

TREXIO format specification: https://trex-coe.github.io/trexio/trex.html API documentation: https://trex-coe.github.io/trexio/index.html Reference: https://arxiv.org/pdf/2302.14793

This implementation supports:

• HDF5 backend for efficient storage
• Column-major representation as specified by TREXIO
• Standard TREXIO data groups: nucleus, basis, mo, electron, ao, ecp, grid, amplitude, rdm, qmc
• Full TREXIO naming convention: trexio[has|read|write]<group>_<attribute>
• Metadata and versioning
• Error handling with TREXIO exit codes

The module contains a set of groups/attributes that extend the standard TREXIO format to support additional features and data types. A suppressable warning is issued if the corresponding has/read/write functions are called, and the doc-strings contain warnings as well.

TrexioFile

Structure representing a TREXIO format file following the standard specification. Contains the HDF5 file handle and metadata.

Fields

• file::HDF5.File: HDF5 file handle
• filename::String: Path to the TREXIO file
• mode::String: File access mode ("r", "w", "u")

trexio_check_read_status(status::TrexioExitCode, what::String="")

Check TREXIO read status and throw error if not successful. what is an optional description of the data being read.

trexio_check_write_status(status::TrexioExitCode, what::String="")

Check TREXIO write status and throw error if not successful. what is an optional description of the data being written.

trexio_close(trexio::TrexioFile) -> TrexioExitCode

Close a TREXIO file and release resources. Returns TREXIO exit code.

trexio_has_amplitude_double(trexio::TrexioFile) -> Bool

Check if Double excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_double_dense(trexio::TrexioFile) -> Bool

Check if double excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_double_dense_im(trexio::TrexioFile) -> Bool

Check if double excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_double_dndn_dense(trexio::TrexioFile) -> Bool

Check if ↓↓-spin component of the double excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_double_dndn_dense_im(trexio::TrexioFile) -> Bool

Check if ↓↓-spin component of the double excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_double_exp(trexio::TrexioFile) -> Bool

Check if Exponentialized double excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_double_updn_dense(trexio::TrexioFile) -> Bool

Check if ↑↓-spin component of the double excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_double_updn_dense_im(trexio::TrexioFile) -> Bool

Check if ↑↓-spin component of the double excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_double_upup_dense(trexio::TrexioFile) -> Bool

Check if ↑↑-spin component of the double excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_double_upup_dense_im(trexio::TrexioFile) -> Bool

Check if ↑↑-spin component of the double excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_quadruple(trexio::TrexioFile) -> Bool

Check if Quadruple excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_quadruple_exp(trexio::TrexioFile) -> Bool

Check if Exponentialized quadruple excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_single(trexio::TrexioFile) -> Bool

Check if Single excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_single_dense(trexio::TrexioFile) -> Bool

Check if single excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_single_dense_im(trexio::TrexioFile) -> Bool

Check if single excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_single_dn_dense(trexio::TrexioFile) -> Bool

Check if ↓-spin component of the single excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_single_dn_dense_im(trexio::TrexioFile) -> Bool

Check if ↓-spin component of the single excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_single_exp(trexio::TrexioFile) -> Bool

Check if Exponentialized single excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_single_up_dense(trexio::TrexioFile) -> Bool

Check if ↑-spin component of the single excitation amplitudes (dense) exists in TREXIO file.

trexio_has_amplitude_single_up_dense_im(trexio::TrexioFile) -> Bool

Check if ↑-spin component of the single excitation amplitudes, imaginary part (dense) exists in TREXIO file.

trexio_has_amplitude_triple(trexio::TrexioFile) -> Bool

Check if Triple excitation amplitudes exists in TREXIO file.

trexio_has_amplitude_triple_exp(trexio::TrexioFile) -> Bool

Check if Exponentialized triple excitation amplitudes exists in TREXIO file.

trexio_has_ao_1e_int_core_hamiltonian(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{h} \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_core_hamiltonian_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{h} \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_dipole_x(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{\mu}_x \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_dipole_x_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{\mu}_x \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_dipole_y(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{\mu}_y \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_dipole_y_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{\mu}_y \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_dipole_z(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{\mu}_z \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_dipole_z_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{\mu}_z \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_ecp(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_ecp_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{V}_{\text{ECP}} \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_fock(trexio::TrexioFile) -> Bool

Check if Fock matrix (restricted/closed-shell) exists in TREXIO file.

trexio_has_ao_1e_int_fock_dn(trexio::TrexioFile) -> Bool

Check if ↓-spin Fock matrix (unrestricted) exists in TREXIO file.

trexio_has_ao_1e_int_fock_dn_im(trexio::TrexioFile) -> Bool

Check if ↓-spin Fock matrix (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_fock_im(trexio::TrexioFile) -> Bool

Check if Fock matrix (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_fock_up(trexio::TrexioFile) -> Bool

Check if ↑-spin Fock matrix (unrestricted) exists in TREXIO file.

trexio_has_ao_1e_int_fock_up_im(trexio::TrexioFile) -> Bool

Check if ↑-spin Fock matrix (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_kinetic(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{T}_e \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_kinetic_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{T}_e \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_overlap(trexio::TrexioFile) -> Bool

Check if $\langle p \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_overlap_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_1e_int_potential_n_e(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ exists in TREXIO file.

trexio_has_ao_1e_int_potential_n_e_im(trexio::TrexioFile) -> Bool

Check if $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_ao_2e_int_eri(trexio::TrexioFile) -> Bool

Check if Electron repulsion integrals exists in TREXIO file.

trexio_has_ao_2e_int_eri_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the ERI exists in TREXIO file.

trexio_has_ao_2e_int_eri_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors for ERI exists in TREXIO file.

trexio_has_ao_2e_int_eri_lr(trexio::TrexioFile) -> Bool

Check if Long-range electron repulsion integrals exists in TREXIO file.

trexio_has_ao_2e_int_eri_lr_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the long range ERI exists in TREXIO file.

trexio_has_ao_2e_int_eri_lr_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors for long range ERI exists in TREXIO file.

trexio_has_ao_cartesian(trexio::TrexioFile) -> Bool

Check if 1: true, 0: false exists in TREXIO file.

trexio_has_ao_normalization(trexio::TrexioFile) -> Bool

Check if Normalization factor $\mathcal{N}_i$ exists in TREXIO file.

trexio_has_ao_num(trexio::TrexioFile) -> Bool

Check if Total number of atomic orbitals exists in TREXIO file.

trexio_has_ao_shell(trexio::TrexioFile) -> Bool

Check if Basis set shell for each AO exists in TREXIO file.

trexio_has_basis_coefficient(trexio::TrexioFile) -> Bool

Check if Coefficients of the primitives ($a_{ks}$) exists in TREXIO file.

trexio_has_basis_coefficient_im(trexio::TrexioFile) -> Bool

Check if Imaginary part of the coefficients of the primitives ($a_{ks}$) exists in TREXIO file.

trexio_has_basis_e_cut(trexio::TrexioFile) -> Bool

Check if Energy cut-off for plane-wave calculations exists in TREXIO file.

trexio_has_basis_exponent(trexio::TrexioFile) -> Bool

Check if Exponents of the primitives ($\gamma_{ks}$) exists in TREXIO file.

trexio_has_basis_exponent_im(trexio::TrexioFile) -> Bool

Check if Imaginary part of the exponents of the primitives ($\gamma_{ks}$) exists in TREXIO file.

trexio_has_basis_interp_coeff_cnt(trexio::TrexioFile) -> Bool

Check if Number of coefficients for the numerical orbital interpolator exists in TREXIO file.

trexio_has_basis_interpolator_grad(trexio::TrexioFile) -> Bool

Check if Coefficients for numerical orbital gradient interpolation function exists in TREXIO file.

trexio_has_basis_interpolator_kind(trexio::TrexioFile) -> Bool

Check if Kind of spline, e.g. "Polynomial" exists in TREXIO file.

trexio_has_basis_interpolator_lap(trexio::TrexioFile) -> Bool

Check if Coefficients for numerical orbital laplacian interpolation function exists in TREXIO file.

trexio_has_basis_interpolator_phi(trexio::TrexioFile) -> Bool

Check if Coefficients for numerical orbital interpolation function exists in TREXIO file.

trexio_has_basis_name(trexio::TrexioFile) -> Bool

Check if name of the basis set exists in TREXIO file.

trexio_has_basis_nao_grid_grad(trexio::TrexioFile) -> Bool

Check if Radial gradient of numerical orbitals exists in TREXIO file.

trexio_has_basis_nao_grid_lap(trexio::TrexioFile) -> Bool

Check if Laplacian of numerical orbitals exists in TREXIO file.

trexio_has_basis_nao_grid_num(trexio::TrexioFile) -> Bool

Check if Total number of grid points for numerical orbitals exists in TREXIO file.

trexio_has_basis_nao_grid_phi(trexio::TrexioFile) -> Bool

Check if Wave function values for numerical orbitals exists in TREXIO file.

trexio_has_basis_nao_grid_radius(trexio::TrexioFile) -> Bool

Check if Radii of grid points for numerical orbitals exists in TREXIO file.

trexio_has_basis_nao_grid_size(trexio::TrexioFile) -> Bool

Check if Number of data points per numerical orbital exists in TREXIO file.

trexio_has_basis_nao_grid_start(trexio::TrexioFile) -> Bool

Check if Index of the first data point for a given numerical orbital exists in TREXIO file.

trexio_has_basis_nucleus_index(trexio::TrexioFile) -> Bool

Check if One-to-one correspondence between shells and atomic indices exists in TREXIO file.

trexio_has_basis_oscillation_arg(trexio::TrexioFile) -> Bool

Check if Additional argument to have oscillating orbitals ($\beta_{ks}$) exists in TREXIO file.

trexio_has_basis_oscillation_kind(trexio::TrexioFile) -> Bool

Check if Kind of Oscillating function:"Cos1" or "Cos2" exists in TREXIO file.

trexio_has_basis_prim_factor(trexio::TrexioFile) -> Bool

Check if Normalization coefficients for the primitives ($f_{ks}$) exists in TREXIO file.

trexio_has_basis_prim_num(trexio::TrexioFile) -> Bool

Check if Total number of primitives exists in TREXIO file.

trexio_has_basis_r_power(trexio::TrexioFile) -> Bool

Check if Power to which $r$ is raised ($n_s$) exists in TREXIO file.

trexio_has_basis_shell_ang_mom(trexio::TrexioFile) -> Bool

Check if One-to-one correspondence between shells and angular momenta exists in TREXIO file.

trexio_has_basis_shell_factor(trexio::TrexioFile) -> Bool

Check if Normalization factor of each shell ($\mathcal{N}_s$) exists in TREXIO file.

trexio_has_basis_shell_index(trexio::TrexioFile) -> Bool

Check if One-to-one correspondence between primitives and shell index exists in TREXIO file.

trexio_has_basis_shell_num(trexio::TrexioFile) -> Bool

Check if Total number of shells exists in TREXIO file.

trexio_has_basis_type(trexio::TrexioFile) -> Bool

Check if Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves exists in TREXIO file.

trexio_has_cell_a(trexio::TrexioFile) -> Bool

Check if First real space lattice vector exists in TREXIO file.

trexio_has_cell_b(trexio::TrexioFile) -> Bool

Check if Second real space lattice vector exists in TREXIO file.

trexio_has_cell_c(trexio::TrexioFile) -> Bool

Check if Third real space lattice vector exists in TREXIO file.

trexio_has_cell_g_a(trexio::TrexioFile) -> Bool

Check if First reciprocal space lattice vector exists in TREXIO file.

trexio_has_cell_g_b(trexio::TrexioFile) -> Bool

Check if Second reciprocal space lattice vector exists in TREXIO file.

trexio_has_cell_g_c(trexio::TrexioFile) -> Bool

Check if Third reciprocal space lattice vector exists in TREXIO file.

trexio_has_cell_two_pi(trexio::TrexioFile) -> Bool

Check if 0 or 1. If two_pi=1, $2\pi$ is included in the reciprocal vectors. exists in TREXIO file.

trexio_has_csf_coefficient(trexio::TrexioFile) -> Bool

Check if Coefficients $C_I$ of the CSF expansion exists in TREXIO file.

trexio_has_csf_det_coefficient(trexio::TrexioFile) -> Bool

Check if Projection on the determinant basis exists in TREXIO file.

trexio_has_csf_num(trexio::TrexioFile) -> Bool

Check if Number of CSFs exists in TREXIO file.

trexio_has_determinant_alpha(trexio::TrexioFile) -> Bool

Check if alpha spin orbital patterns as 64-bit integer bit fields exists in TREXIO file.

trexio_has_determinant_beta(trexio::TrexioFile) -> Bool

Check if beta spin orbital patterns as 64-bit integer bit fields exists in TREXIO file.

trexio_has_determinant_coefficient(trexio::TrexioFile) -> Bool

Check if Coefficients of the determinants from the CI expansion exists in TREXIO file.

trexio_has_determinant_coefficient_im(trexio::TrexioFile) -> Bool

Check if CI coefficients (imaginary part) exists in TREXIO file.

trexio_has_determinant_list(trexio::TrexioFile) -> Bool

Check if List of determinants as integer bit fields exists in TREXIO file.

trexio_has_determinant_n_int(trexio::TrexioFile) -> Bool

Check if number of 64-bit integers per spin pattern (ceil(mo.num/64)) exists in TREXIO file.

trexio_has_determinant_num(trexio::TrexioFile) -> Bool

Check if Number of determinants exists in TREXIO file.

trexio_has_ecp_ang_mom(trexio::TrexioFile) -> Bool

Check if One-to-one correspondence between ECP items and the angular momentum $\ell$ exists in TREXIO file.

trexio_has_ecp_coefficient(trexio::TrexioFile) -> Bool

Check if $\beta_{A q \ell}$ all ECP coefficients exists in TREXIO file.

trexio_has_ecp_exponent(trexio::TrexioFile) -> Bool

Check if $\alpha_{A q \ell}$ all ECP exponents exists in TREXIO file.

trexio_has_ecp_max_ang_mom_plus_1(trexio::TrexioFile) -> Bool

Check if $\ell_{\max}+1$, one higher than the max angular momentum in the removed core orbitals exists in TREXIO file.

trexio_has_ecp_nucleus_index(trexio::TrexioFile) -> Bool

Check if One-to-one correspondence between ECP items and the atom index exists in TREXIO file.

trexio_has_ecp_num(trexio::TrexioFile) -> Bool

Check if Total number of ECP functions for all atoms and all values of $\ell$ exists in TREXIO file.

trexio_has_ecp_power(trexio::TrexioFile) -> Bool

Check if $n_{A q \ell}$ all ECP powers exists in TREXIO file.

trexio_has_ecp_z_core(trexio::TrexioFile) -> Bool

Check if Number of core electrons to remove per atom exists in TREXIO file.

trexio_has_electron_dn_num(trexio::TrexioFile) -> Bool

Check if Number of \downarrow-spin electrons exists in TREXIO file.

trexio_has_electron_num(trexio::TrexioFile) -> Bool

Check if Number of electrons exists in TREXIO file.

trexio_has_electron_up_num(trexio::TrexioFile) -> Bool

Check if Number of \uparrow-spin electrons exists in TREXIO file.

trexio_has_grid_ang_coord(trexio::TrexioFile) -> Bool

Check if Discretized angular space (if used) exists in TREXIO file.

trexio_has_grid_ang_num(trexio::TrexioFile) -> Bool

Check if Number of angular integration points (if used) exists in TREXIO file.

trexio_has_grid_ang_weight(trexio::TrexioFile) -> Bool

Check if Angular grid weights (if used) exists in TREXIO file.

trexio_has_grid_coord(trexio::TrexioFile) -> Bool

Check if Discretized coordinate space exists in TREXIO file.

trexio_has_grid_description(trexio::TrexioFile) -> Bool

Check if Details about the used quadratures can go here exists in TREXIO file.

trexio_has_grid_max_ang_num(trexio::TrexioFile) -> Bool

Check if Maximum number of angular grid points (for pruning) exists in TREXIO file.

trexio_has_grid_min_ang_num(trexio::TrexioFile) -> Bool

Check if Minimum number of angular grid points (for pruning) exists in TREXIO file.

trexio_has_grid_num(trexio::TrexioFile) -> Bool

Check if Number of grid points exists in TREXIO file.

trexio_has_grid_rad_coord(trexio::TrexioFile) -> Bool

Check if Discretized radial space (if used) exists in TREXIO file.

trexio_has_grid_rad_num(trexio::TrexioFile) -> Bool

Check if Number of radial integration points (if used) exists in TREXIO file.

trexio_has_grid_rad_precision(trexio::TrexioFile) -> Bool

Check if Radial precision parameter (not used in some schemes like Krack-Köster) exists in TREXIO file.

trexio_has_grid_rad_weight(trexio::TrexioFile) -> Bool

Check if Radial grid weights (if used) exists in TREXIO file.

trexio_has_grid_weight(trexio::TrexioFile) -> Bool

Check if Grid weights according to a given partitioning (e.g. Becke) exists in TREXIO file.

trexio_has_jastrow_ee(trexio::TrexioFile) -> Bool

Check if Electron-electron parameters exists in TREXIO file.

trexio_has_jastrow_ee_num(trexio::TrexioFile) -> Bool

Check if Number of Electron-electron parameters exists in TREXIO file.

trexio_has_jastrow_ee_scaling(trexio::TrexioFile) -> Bool

Check if $\kappa$ value in CHAMP Jastrow for electron-electron distances exists in TREXIO file.

trexio_has_jastrow_een(trexio::TrexioFile) -> Bool

Check if Electron-electron-nucleus parameters exists in TREXIO file.

trexio_has_jastrow_een_nucleus(trexio::TrexioFile) -> Bool

Check if Nucleus relative to the eeN parameter exists in TREXIO file.

trexio_has_jastrow_een_num(trexio::TrexioFile) -> Bool

Check if Number of Electron-electron-nucleus parameters exists in TREXIO file.

trexio_has_jastrow_en(trexio::TrexioFile) -> Bool

Check if Electron-nucleus parameters exists in TREXIO file.

trexio_has_jastrow_en_nucleus(trexio::TrexioFile) -> Bool

Check if Nucleus relative to the eN parameter exists in TREXIO file.

trexio_has_jastrow_en_num(trexio::TrexioFile) -> Bool

Check if Number of Electron-nucleus parameters exists in TREXIO file.

trexio_has_jastrow_en_scaling(trexio::TrexioFile) -> Bool

Check if $\kappa$ value in CHAMP Jastrow for electron-nucleus distances exists in TREXIO file.

trexio_has_jastrow_type(trexio::TrexioFile) -> Bool

Check if Type of Jastrow factor: CHAMP or Mu exists in TREXIO file.

trexio_has_metadata_author(trexio::TrexioFile) -> Bool

Check if Names of the authors of the file exists in TREXIO file.

trexio_has_metadata_author_num(trexio::TrexioFile) -> Bool

Check if Number of authors of the file exists in TREXIO file.

trexio_has_metadata_code(trexio::TrexioFile) -> Bool

Check if Names of the codes used exists in TREXIO file.

trexio_has_metadata_code_num(trexio::TrexioFile) -> Bool

Check if Number of codes used to produce the file exists in TREXIO file.

trexio_has_metadata_description(trexio::TrexioFile) -> Bool

Check if Text describing the content of file exists in TREXIO file.

trexio_has_metadata_package_version(trexio::TrexioFile) -> Bool

Check if TREXIO version used to produce the file exists in TREXIO file.

trexio_has_metadata_unsafe(trexio::TrexioFile) -> Bool

Check if 1: true, 0: false exists in TREXIO file.

trexio_has_mo_1e_int_core_hamiltonian(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{h} \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_core_hamiltonian_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{h} \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_dipole_x(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{\mu}_x \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_dipole_x_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{\mu}_x \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_dipole_y(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{\mu}_y \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_dipole_y_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{\mu}_y \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_dipole_z(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{\mu}_z \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_dipole_z_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{\mu}_z \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_ecp(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_ecp_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_kinetic(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{T}_e \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_kinetic_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{T}_e \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_overlap(trexio::TrexioFile) -> Bool

Check if $\langle i \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_overlap_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_1e_int_potential_n_e(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ exists in TREXIO file.

trexio_has_mo_1e_int_potential_n_e_im(trexio::TrexioFile) -> Bool

Check if $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ (imaginary part) exists in TREXIO file.

trexio_has_mo_2e_int_eri(trexio::TrexioFile) -> Bool

Check if Electron repulsion integrals exists in TREXIO file.

trexio_has_mo_2e_int_eri_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the ERI exists in TREXIO file.

trexio_has_mo_2e_int_eri_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors for ERI exists in TREXIO file.

trexio_has_mo_2e_int_eri_lr(trexio::TrexioFile) -> Bool

Check if Long-range electron repulsion integrals exists in TREXIO file.

trexio_has_mo_2e_int_eri_lr_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the long range ERI exists in TREXIO file.

trexio_has_mo_2e_int_eri_lr_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors for long range ERI exists in TREXIO file.

trexio_has_mo_class(trexio::TrexioFile) -> Bool

Check if Choose among: Core, Inactive, Active, Virtual, Deleted exists in TREXIO file.

trexio_has_mo_coefficient(trexio::TrexioFile) -> Bool

Check if MO coefficients exists in TREXIO file.

trexio_has_mo_coefficient_im(trexio::TrexioFile) -> Bool

Check if MO coefficients (imaginary part) exists in TREXIO file.

trexio_has_mo_energy(trexio::TrexioFile) -> Bool

Check if For canonical MOs, corresponding eigenvalue exists in TREXIO file.

trexio_has_mo_k_point(trexio::TrexioFile) -> Bool

Check if For periodic calculations, the $k$ point to which each MO belongs exists in TREXIO file.

trexio_has_mo_num(trexio::TrexioFile) -> Bool

Check if Number of MOs exists in TREXIO file.

trexio_has_mo_occupation(trexio::TrexioFile) -> Bool

Check if Occupation number exists in TREXIO file.

trexio_has_mo_spin(trexio::TrexioFile) -> Bool

Check if For UHF wave functions, 0 is $\alpha$ and 1 is $\beta$ exists in TREXIO file.

trexio_has_mo_symmetry(trexio::TrexioFile) -> Bool

Check if Symmetry in the point group exists in TREXIO file.

trexio_has_mo_type(trexio::TrexioFile) -> Bool

Check if Free text to identify the set of MOs (HF, Natural, Local, CASSCF, /etc/) exists in TREXIO file.

trexio_has_nucleus_charge(trexio::TrexioFile) -> Bool

Check if Charges of the nuclei exists in TREXIO file.

trexio_has_nucleus_coord(trexio::TrexioFile) -> Bool

Check if Coordinates of the atoms exists in TREXIO file.

trexio_has_nucleus_label(trexio::TrexioFile) -> Bool

Check if Atom labels exists in TREXIO file.

trexio_has_nucleus_num(trexio::TrexioFile) -> Bool

Check if Number of nuclei exists in TREXIO file.

trexio_has_nucleus_point_group(trexio::TrexioFile) -> Bool

Check if Symmetry point group exists in TREXIO file.

trexio_has_nucleus_repulsion(trexio::TrexioFile) -> Bool

Check if Nuclear repulsion energy exists in TREXIO file.

trexio_has_pbc_k_point(trexio::TrexioFile) -> Bool

Check if $k$-point sampling exists in TREXIO file.

trexio_has_pbc_k_point_num(trexio::TrexioFile) -> Bool

Check if Number of $k$-points exists in TREXIO file.

trexio_has_pbc_k_point_weight(trexio::TrexioFile) -> Bool

Check if $k$-point weight exists in TREXIO file.

trexio_has_pbc_madelung(trexio::TrexioFile) -> Bool

Check if Madelung correction of the Ewald probe charge method exists in TREXIO file.

trexio_has_pbc_periodic(trexio::TrexioFile) -> Bool

Check if 1: true or 0: false exists in TREXIO file.

trexio_has_po_class(trexio::TrexioFile) -> Bool

Check if choose among: Core, Inactive, Active, Virtual, Deleted exists in TREXIO file.

trexio_has_po_coefficient(trexio::TrexioFile) -> Bool

Check if PO coefficients exists in TREXIO file.

trexio_has_po_coefficient_im(trexio::TrexioFile) -> Bool

Check if PO coefficients (imaginary part) exists in TREXIO file.

trexio_has_po_energy(trexio::TrexioFile) -> Bool

Check if for canonical POs, corresponding eigenvalue exists in TREXIO file.

trexio_has_po_k_point(trexio::TrexioFile) -> Bool

Check if for periodic calculations, the k point to which each PO belongs exists in TREXIO file.

trexio_has_po_num(trexio::TrexioFile) -> Bool

Check if number of POs exists in TREXIO file.

trexio_has_po_occupation(trexio::TrexioFile) -> Bool

Check if occupation number exists in TREXIO file.

trexio_has_po_spin(trexio::TrexioFile) -> Bool

Check if for UHF wave functions, 0 is ↑ and 1 is ↓ exists in TREXIO file.

trexio_has_po_symmetry(trexio::TrexioFile) -> Bool

Check if symmetry in the point group exists in TREXIO file.

trexio_has_po_type(trexio::TrexioFile) -> Bool

Check if free text to identify the set of POs (HF, Natural, Local, CASSCF, etc) exists in TREXIO file.

trexio_has_qmc_e_loc(trexio::TrexioFile) -> Bool

Check if Local energy evaluated at the points exists in TREXIO file.

trexio_has_qmc_num(trexio::TrexioFile) -> Bool

Check if Number of 3N-dimensional points exists in TREXIO file.

trexio_has_qmc_point(trexio::TrexioFile) -> Bool

Check if 3N-dimensional points exists in TREXIO file.

trexio_has_qmc_psi(trexio::TrexioFile) -> Bool

Check if Wave function evaluated at the points exists in TREXIO file.

trexio_has_rdm_1e(trexio::TrexioFile) -> Bool

Check if One body density matrix exists in TREXIO file.

trexio_has_rdm_1e_dn(trexio::TrexioFile) -> Bool

Check if \downarrow-spin component of the one body density matrix exists in TREXIO file.

trexio_has_rdm_1e_transition(trexio::TrexioFile) -> Bool

Check if One-particle transition density matrices exists in TREXIO file.

trexio_has_rdm_1e_up(trexio::TrexioFile) -> Bool

Check if \uparrow-spin component of the one body density matrix exists in TREXIO file.

trexio_has_rdm_2e(trexio::TrexioFile) -> Bool

Check if Two-body reduced density matrix (spin trace) exists in TREXIO file.

trexio_has_rdm_2e_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the two-body RDM (spin trace) exists in TREXIO file.

trexio_has_rdm_2e_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors exists in TREXIO file.

trexio_has_rdm_2e_dndn(trexio::TrexioFile) -> Bool

Check if \downarrow\downarrow component of the two-body reduced density matrix exists in TREXIO file.

trexio_has_rdm_2e_dndn_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the two-body RDM (\downarrow\downarrow) exists in TREXIO file.

trexio_has_rdm_2e_dndn_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors exists in TREXIO file.

trexio_has_rdm_2e_transition(trexio::TrexioFile) -> Bool

Check if Two-particle transition density matrices exists in TREXIO file.

trexio_has_rdm_2e_updn(trexio::TrexioFile) -> Bool

Check if \uparrow\downarrow component of the two-body reduced density matrix exists in TREXIO file.

trexio_has_rdm_2e_updn_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the two-body RDM (\uparrow\downarrow) exists in TREXIO file.

trexio_has_rdm_2e_updn_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors exists in TREXIO file.

trexio_has_rdm_2e_upup(trexio::TrexioFile) -> Bool

Check if \uparrow\uparrow component of the two-body reduced density matrix exists in TREXIO file.

trexio_has_rdm_2e_upup_cholesky(trexio::TrexioFile) -> Bool

Check if Cholesky decomposition of the two-body RDM (\uparrow\uparrow) exists in TREXIO file.

trexio_has_rdm_2e_upup_cholesky_num(trexio::TrexioFile) -> Bool

Check if Number of Cholesky vectors exists in TREXIO file.

trexio_has_state_current_label(trexio::TrexioFile) -> Bool

Check if Label of the current state exists in TREXIO file.

trexio_has_state_energy(trexio::TrexioFile) -> Bool

Check if Energy of the current state exists in TREXIO file.

trexio_has_state_file_name(trexio::TrexioFile) -> Bool

Check if Names of the TREXIO files linked to the current one (i.e. containing data for other states) exists in TREXIO file.

trexio_has_state_id(trexio::TrexioFile) -> Bool

Check if Index of the current state (0 is ground state) exists in TREXIO file.

trexio_has_state_label(trexio::TrexioFile) -> Bool

Check if Labels of all states exists in TREXIO file.

trexio_has_state_num(trexio::TrexioFile) -> Bool

Check if Number of states (including the ground state) exists in TREXIO file.

trexio_open(file_name::String, mode::String="u", back_end=0) -> TrexioFile

Open a TREXIO file for reading or writing. Creates the metadata group structure if opening in write mode. Returns the TrexioFile object or nothing on failure.

trexio_read_amplitude_double(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Double excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_dense(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read double excitation amplitudes (dense) from TREXIO file in column-major format (v,v,o(o+1)/2).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_dense_im(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read double excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (v,v,o(o+1)/2).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_dndn_dense(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↓↓-spin component of the double excitation amplitudes (dense) from TREXIO file in column-major format (V(V-1)/2,O(O-1)/2).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_dndn_dense_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↓↓-spin component of the double excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (V(V-1)/2,O(O-1)/2).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_exp(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Exponentialized double excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_updn_dense(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read ↑↓-spin component of the double excitation amplitudes (dense) from TREXIO file in column-major format (v,V,o,O).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_updn_dense_im(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read ↑↓-spin component of the double excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (v,V,o,O).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_upup_dense(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↑↑-spin component of the double excitation amplitudes (dense) from TREXIO file in column-major format (v(v-1)/2,o(o-1)/2).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_double_upup_dense_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↑↑-spin component of the double excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (v(v-1)/2,o(o-1)/2).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_quadruple(trexio::TrexioFile) -> (Array{Float64, 8}, TrexioExitCode)

Read Quadruple excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_quadruple_exp(trexio::TrexioFile) -> (Array{Float64, 8}, TrexioExitCode)

Read Exponentialized quadruple excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Single excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_dense(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read single excitation amplitudes (dense) from TREXIO file in column-major format (v,o).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_dense_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read single excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (v,o).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_dn_dense(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↓-spin component of the single excitation amplitudes (dense) from TREXIO file in column-major format (V,O).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_dn_dense_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↓-spin component of the single excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (V,O).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_exp(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Exponentialized single excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_up_dense(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↑-spin component of the single excitation amplitudes (dense) from TREXIO file in column-major format (v,o).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_single_up_dense_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↑-spin component of the single excitation amplitudes, imaginary part (dense) from TREXIO file in column-major format (v,o).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_triple(trexio::TrexioFile) -> (Array{Float64, 6}, TrexioExitCode)

Read Triple excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_amplitude_triple_exp(trexio::TrexioFile) -> (Array{Float64, 6}, TrexioExitCode)

Read Exponentialized triple excitation amplitudes from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_core_hamiltonian(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{h} \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_core_hamiltonian_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{h} \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_dipole_x(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{\mu}_x \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_dipole_x_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{\mu}_x \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_dipole_y(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{\mu}_y \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_dipole_y_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{\mu}_y \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_dipole_z(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{\mu}_z \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_dipole_z_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{\mu}_z \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_ecp(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_ecp_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{V}_{\text{ECP}} \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_fock(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Fock matrix (restricted/closed-shell) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_fock_dn(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↓-spin Fock matrix (unrestricted) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_fock_dn_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↓-spin Fock matrix (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_fock_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Fock matrix (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_fock_up(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↑-spin Fock matrix (unrestricted) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_fock_up_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read ↑-spin Fock matrix (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_kinetic(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{T}_e \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_kinetic_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{T}_e \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_overlap(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_overlap_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_potential_n_e(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_1e_int_potential_n_e_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ (imaginary part) from TREXIO file in column-major format (ao.num,ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_2e_int_eri(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Electron repulsion integrals from TREXIO file in column-major format (ao.num,ao.num,ao.num,ao.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_2e_int_eri_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the ERI from TREXIO file in column-major format (ao.num,ao.num,ao2eint.ericholeskynum) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_2e_int_eri_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors for ERI from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_2e_int_eri_lr(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Long-range electron repulsion integrals from TREXIO file in column-major format (ao.num,ao.num,ao.num,ao.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_2e_int_eri_lr_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the long range ERI from TREXIO file in column-major format (ao.num,ao.num,ao2eint.erilrcholesky_num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_2e_int_eri_lr_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors for long range ERI from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_cartesian(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read 1: true, 0: false from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_normalization(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Normalization factor $\mathcal{N}_i$ from TREXIO file in vector format (ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Total number of atomic orbitals from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ao_shell(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Basis set shell for each AO from TREXIO file in vector format (ao.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_coefficient(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Coefficients of the primitives ($a_{ks}$) from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_coefficient_im(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Imaginary part of the coefficients of the primitives ($a_{ks}$) from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_e_cut(trexio::TrexioFile) -> (Float64, TrexioExitCode)

Read Energy cut-off for plane-wave calculations from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_exponent(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Exponents of the primitives ($\gamma_{ks}$) from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_exponent_im(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Imaginary part of the exponents of the primitives ($\gamma_{ks}$) from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_interp_coeff_cnt(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of coefficients for the numerical orbital interpolator from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_interpolator_grad(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Coefficients for numerical orbital gradient interpolation function from TREXIO file in column-major format (basis.interpcoeffcnt,basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_interpolator_kind(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Kind of spline, e.g. "Polynomial" from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_interpolator_lap(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Coefficients for numerical orbital laplacian interpolation function from TREXIO file in column-major format (basis.interpcoeffcnt,basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_interpolator_phi(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Coefficients for numerical orbital interpolation function from TREXIO file in column-major format (basis.interpcoeffcnt,basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_name(trexio::TrexioFile) -> (String, TrexioExitCode)

Read name of the basis set from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_grad(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Radial gradient of numerical orbitals from TREXIO file in vector format (basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_lap(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Laplacian of numerical orbitals from TREXIO file in vector format (basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Total number of grid points for numerical orbitals from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_phi(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Wave function values for numerical orbitals from TREXIO file in vector format (basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_radius(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Radii of grid points for numerical orbitals from TREXIO file in vector format (basis.naogridnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_size(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Number of data points per numerical orbital from TREXIO file in vector format (basis.shell_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nao_grid_start(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Index of the first data point for a given numerical orbital from TREXIO file in vector format (basis.shell_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_nucleus_index(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read One-to-one correspondence between shells and atomic indices from TREXIO file in vector format (basis.shell_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_oscillation_arg(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Additional argument to have oscillating orbitals ($\beta_{ks}$) from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_oscillation_kind(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Kind of Oscillating function:"Cos1" or "Cos2" from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_prim_factor(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Normalization coefficients for the primitives ($f_{ks}$) from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_prim_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Total number of primitives from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_r_power(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Power to which $r$ is raised ($n_s$) from TREXIO file in vector format (basis.shell_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_shell_ang_mom(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read One-to-one correspondence between shells and angular momenta from TREXIO file in vector format (basis.shell_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_shell_factor(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Normalization factor of each shell ($\mathcal{N}_s$) from TREXIO file in vector format (basis.shell_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_shell_index(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read One-to-one correspondence between primitives and shell index from TREXIO file in vector format (basis.prim_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_shell_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Total number of shells from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_basis_type(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_a(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read First real space lattice vector from TREXIO file in vector format (3).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_b(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Second real space lattice vector from TREXIO file in vector format (3).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_c(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Third real space lattice vector from TREXIO file in vector format (3).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_g_a(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read First reciprocal space lattice vector from TREXIO file in vector format (3).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_g_b(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Second reciprocal space lattice vector from TREXIO file in vector format (3).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_g_c(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Third reciprocal space lattice vector from TREXIO file in vector format (3).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_cell_two_pi(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read 0 or 1. If two_pi=1, $2\pi$ is included in the reciprocal vectors. from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_csf_coefficient(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Coefficients $C_I$ of the CSF expansion from TREXIO file in vector format (csf.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_csf_det_coefficient(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Projection on the determinant basis from TREXIO file in column-major format (determinant.num,csf.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_csf_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of CSFs from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_alpha(trexio::TrexioFile) -> (Matrix{Int64}, TrexioExitCode)

Read alpha spin orbital patterns as 64-bit integer bit fields from TREXIO file in column-major format (determinant.n_int,determinant.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_beta(trexio::TrexioFile) -> (Matrix{Int64}, TrexioExitCode)

Read beta spin orbital patterns as 64-bit integer bit fields from TREXIO file in column-major format (determinant.n_int,determinant.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_coefficient(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Coefficients of the determinants from the CI expansion from TREXIO file in vector format (determinant.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_coefficient_im(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read CI coefficients (imaginary part) from TREXIO file in vector format (determinant.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_list(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read List of determinants as integer bit fields from TREXIO file in vector format (determinant.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_n_int(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read number of 64-bit integers per spin pattern (ceil(mo.num/64)) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_determinant_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of determinants from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_ang_mom(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read One-to-one correspondence between ECP items and the angular momentum $\ell$ from TREXIO file in vector format (ecp.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_coefficient(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read $\beta_{A q \ell}$ all ECP coefficients from TREXIO file in vector format (ecp.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_exponent(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read $\alpha_{A q \ell}$ all ECP exponents from TREXIO file in vector format (ecp.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_max_ang_mom_plus_1(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read $\ell_{\max}+1$, one higher than the max angular momentum in the removed core orbitals from TREXIO file in vector format (nucleus.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_nucleus_index(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read One-to-one correspondence between ECP items and the atom index from TREXIO file in vector format (ecp.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Total number of ECP functions for all atoms and all values of $\ell$ from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_power(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read $n_{A q \ell}$ all ECP powers from TREXIO file in vector format (ecp.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_ecp_z_core(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Number of core electrons to remove per atom from TREXIO file in vector format (nucleus.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_electron_dn_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of \downarrow-spin electrons from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_electron_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of electrons from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_electron_up_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of \uparrow-spin electrons from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_ang_coord(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Discretized angular space (if used) from TREXIO file in vector format (grid.ang_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_ang_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of angular integration points (if used) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_ang_weight(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Angular grid weights (if used) from TREXIO file in vector format (grid.ang_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_coord(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Discretized coordinate space from TREXIO file in vector format (grid.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_description(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Details about the used quadratures can go here from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_max_ang_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Maximum number of angular grid points (for pruning) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_min_ang_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Minimum number of angular grid points (for pruning) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of grid points from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_rad_coord(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Discretized radial space (if used) from TREXIO file in vector format (grid.rad_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_rad_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of radial integration points (if used) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_rad_precision(trexio::TrexioFile) -> (Float64, TrexioExitCode)

Read Radial precision parameter (not used in some schemes like Krack-Köster) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_rad_weight(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Radial grid weights (if used) from TREXIO file in vector format (grid.rad_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_grid_weight(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Grid weights according to a given partitioning (e.g. Becke) from TREXIO file in vector format (grid.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_ee(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Electron-electron parameters from TREXIO file in vector format (jastrow.ee_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_ee_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Electron-electron parameters from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_ee_scaling(trexio::TrexioFile) -> (Float64, TrexioExitCode)

Read $\kappa$ value in CHAMP Jastrow for electron-electron distances from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_een(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Electron-electron-nucleus parameters from TREXIO file in vector format (jastrow.een_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_een_nucleus(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Nucleus relative to the eeN parameter from TREXIO file in vector format (jastrow.een_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_een_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Electron-electron-nucleus parameters from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_en(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Electron-nucleus parameters from TREXIO file in vector format (jastrow.en_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_en_nucleus(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read Nucleus relative to the eN parameter from TREXIO file in vector format (jastrow.en_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_en_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Electron-nucleus parameters from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_en_scaling(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read $\kappa$ value in CHAMP Jastrow for electron-nucleus distances from TREXIO file in vector format (nucleus.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_jastrow_type(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Type of Jastrow factor: CHAMP or Mu from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_author(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Names of the authors of the file from TREXIO file in vector format (metadata.author_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_author_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of authors of the file from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_code(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Names of the codes used from TREXIO file in vector format (metadata.code_num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_code_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of codes used to produce the file from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_description(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Text describing the content of file from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_package_version(trexio::TrexioFile) -> (String, TrexioExitCode)

Read TREXIO version used to produce the file from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_metadata_unsafe(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read 1: true, 0: false from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_core_hamiltonian(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{h} \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_core_hamiltonian_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{h} \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_dipole_x(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{\mu}_x \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_dipole_x_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{\mu}_x \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_dipole_y(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{\mu}_y \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_dipole_y_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{\mu}_y \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_dipole_z(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{\mu}_z \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_dipole_z_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{\mu}_z \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_ecp(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_ecp_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_kinetic(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{T}_e \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_kinetic_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{T}_e \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_overlap(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_overlap_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_potential_n_e(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_1e_int_potential_n_e_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ (imaginary part) from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_2e_int_eri(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Electron repulsion integrals from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_2e_int_eri_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the ERI from TREXIO file in column-major format (mo.num,mo.num,mo2eint.ericholeskynum) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_2e_int_eri_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors for ERI from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_2e_int_eri_lr(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Long-range electron repulsion integrals from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_2e_int_eri_lr_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the long range ERI from TREXIO file in column-major format (mo.num,mo.num,mo2eint.erilrcholesky_num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_2e_int_eri_lr_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors for long range ERI from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_class(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Choose among: Core, Inactive, Active, Virtual, Deleted from TREXIO file in vector format (mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_coefficient(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read MO coefficients from TREXIO file in column-major format (ao.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_coefficient_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read MO coefficients (imaginary part) from TREXIO file in column-major format (ao.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_energy(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read For canonical MOs, corresponding eigenvalue from TREXIO file in vector format (mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_k_point(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read For periodic calculations, the $k$ point to which each MO belongs from TREXIO file in vector format (mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of MOs from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_occupation(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Occupation number from TREXIO file in vector format (mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_spin(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read For UHF wave functions, 0 is $\alpha$ and 1 is $\beta$ from TREXIO file in vector format (mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_symmetry(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Symmetry in the point group from TREXIO file in vector format (mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_mo_type(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Free text to identify the set of MOs (HF, Natural, Local, CASSCF, /etc/) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_nucleus_charge(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Charges of the nuclei from TREXIO file in vector format (nucleus.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_nucleus_coord(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read Coordinates of the atoms from TREXIO file in column-major format (3,nucleus.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_nucleus_label(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Atom labels from TREXIO file in vector format (nucleus.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_nucleus_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of nuclei from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_nucleus_point_group(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Symmetry point group from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_nucleus_repulsion(trexio::TrexioFile) -> (Float64, TrexioExitCode)

Read Nuclear repulsion energy from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_pbc_k_point(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read $k$-point sampling from TREXIO file in column-major format (3,pbc.kpointnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_pbc_k_point_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of $k$-points from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_pbc_k_point_weight(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read $k$-point weight from TREXIO file in vector format (pbc.kpointnum).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_pbc_madelung(trexio::TrexioFile) -> (Float64, TrexioExitCode)

Read Madelung correction of the Ewald probe charge method from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_pbc_periodic(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read 1: true or 0: false from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_class(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read choose among: Core, Inactive, Active, Virtual, Deleted from TREXIO file in vector format (po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_coefficient(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read PO coefficients from TREXIO file in column-major format (ao.num,po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_coefficient_im(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read PO coefficients (imaginary part) from TREXIO file in column-major format (ao.num,po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_energy(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read for canonical POs, corresponding eigenvalue from TREXIO file in vector format (po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_k_point(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read for periodic calculations, the k point to which each PO belongs from TREXIO file in vector format (po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read number of POs from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_occupation(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read occupation number from TREXIO file in vector format (po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_spin(trexio::TrexioFile) -> (Vector{Int64}, TrexioExitCode)

Read for UHF wave functions, 0 is ↑ and 1 is ↓ from TREXIO file in vector format (po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_symmetry(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read symmetry in the point group from TREXIO file in vector format (po.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_po_type(trexio::TrexioFile) -> (String, TrexioExitCode)

Read free text to identify the set of POs (HF, Natural, Local, CASSCF, etc) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_qmc_e_loc(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Local energy evaluated at the points from TREXIO file in vector format (qmc.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_qmc_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of 3N-dimensional points from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_qmc_point(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read 3N-dimensional points from TREXIO file in column-major format (3,electron.num,qmc.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_qmc_psi(trexio::TrexioFile) -> (Vector{Float64}, TrexioExitCode)

Read Wave function evaluated at the points from TREXIO file in vector format (qmc.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_1e(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read One body density matrix from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_1e_dn(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read \downarrow-spin component of the one body density matrix from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_1e_transition(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read One-particle transition density matrices from TREXIO file in column-major format (mo.num,mo.num,state.num,state.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_1e_up(trexio::TrexioFile) -> (Matrix{Float64}, TrexioExitCode)

Read \uparrow-spin component of the one body density matrix from TREXIO file in column-major format (mo.num,mo.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read Two-body reduced density matrix (spin trace) from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the two-body RDM (spin trace) from TREXIO file in column-major format (mo.num,mo.num,rdm.2echoleskynum) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_dndn(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read \downarrow\downarrow component of the two-body reduced density matrix from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_dndn_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the two-body RDM (\downarrow\downarrow) from TREXIO file in column-major format (mo.num,mo.num,rdm.2edndncholesky_num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_dndn_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_transition(trexio::TrexioFile) -> (Array{Float64, 6}, TrexioExitCode)

Read Two-particle transition density matrices from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,state.num,state.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_updn(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read \uparrow\downarrow component of the two-body reduced density matrix from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_updn_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the two-body RDM (\uparrow\downarrow) from TREXIO file in column-major format (mo.num,mo.num,rdm.2eupdncholesky_num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_updn_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_upup(trexio::TrexioFile) -> (Array{Float64, 4}, TrexioExitCode)

Read \uparrow\uparrow component of the two-body reduced density matrix from TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_upup_cholesky(trexio::TrexioFile) -> (Array{Float64, 3}, TrexioExitCode)

Read Cholesky decomposition of the two-body RDM (\uparrow\uparrow) from TREXIO file in column-major format (mo.num,mo.num,rdm.2eupupcholesky_num) (sparse).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_rdm_2e_upup_cholesky_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of Cholesky vectors from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_state_current_label(trexio::TrexioFile) -> (String, TrexioExitCode)

Read Label of the current state from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_state_energy(trexio::TrexioFile) -> (Float64, TrexioExitCode)

Read Energy of the current state from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_state_file_name(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Names of the TREXIO files linked to the current one (i.e. containing data for other states) from TREXIO file in vector format (state.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_state_id(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Index of the current state (0 is ground state) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_state_label(trexio::TrexioFile) -> (Vector{String}, TrexioExitCode)

Read Labels of all states from TREXIO file in vector format (state.num).

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_read_state_num(trexio::TrexioFile) -> (Int64, TrexioExitCode)

Read Number of states (including the ground state) from TREXIO file.

Returns (dummy_info, TREXIO_HAS_NOT) if not present, or (dummy_info, error_code) on failure.

trexio_write_amplitude_double(trexio::TrexioFile, value::Array{Float64, 4}) -> TrexioExitCode

Write Double excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_double_dense(trexio::TrexioFile, value::Array{Float64, 3}) -> TrexioExitCode

Write double excitation amplitudes (dense) to TREXIO file in column-major format (v,v,o(o+1)/2).

trexio_write_amplitude_double_dense_im(trexio::TrexioFile, value::Array{Float64, 3}) -> TrexioExitCode

Write double excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (v,v,o(o+1)/2).

trexio_write_amplitude_double_dndn_dense(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↓↓-spin component of the double excitation amplitudes (dense) to TREXIO file in column-major format (V(V-1)/2,O(O-1)/2).

trexio_write_amplitude_double_dndn_dense_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↓↓-spin component of the double excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (V(V-1)/2,O(O-1)/2).

trexio_write_amplitude_double_exp(trexio::TrexioFile, value::Array{Float64, 4}) -> TrexioExitCode

Write Exponentialized double excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_double_updn_dense(trexio::TrexioFile, value::Array{Float64, 4}) -> TrexioExitCode

Write ↑↓-spin component of the double excitation amplitudes (dense) to TREXIO file in column-major format (v,V,o,O).

trexio_write_amplitude_double_updn_dense_im(trexio::TrexioFile, value::Array{Float64, 4}) -> TrexioExitCode

Write ↑↓-spin component of the double excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (v,V,o,O).

trexio_write_amplitude_double_upup_dense(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↑↑-spin component of the double excitation amplitudes (dense) to TREXIO file in column-major format (v(v-1)/2,o(o-1)/2).

trexio_write_amplitude_double_upup_dense_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↑↑-spin component of the double excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (v(v-1)/2,o(o-1)/2).

trexio_write_amplitude_quadruple(trexio::TrexioFile, value::Array{Float64, 8}) -> TrexioExitCode

Write Quadruple excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_quadruple_exp(trexio::TrexioFile, value::Array{Float64, 8}) -> TrexioExitCode

Write Exponentialized quadruple excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_single(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Single excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_single_dense(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write single excitation amplitudes (dense) to TREXIO file in column-major format (v,o).

trexio_write_amplitude_single_dense_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write single excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (v,o).

trexio_write_amplitude_single_dn_dense(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↓-spin component of the single excitation amplitudes (dense) to TREXIO file in column-major format (V,O).

trexio_write_amplitude_single_dn_dense_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↓-spin component of the single excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (V,O).

trexio_write_amplitude_single_exp(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Exponentialized single excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_single_up_dense(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↑-spin component of the single excitation amplitudes (dense) to TREXIO file in column-major format (v,o).

trexio_write_amplitude_single_up_dense_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↑-spin component of the single excitation amplitudes, imaginary part (dense) to TREXIO file in column-major format (v,o).

trexio_write_amplitude_triple(trexio::TrexioFile, value::Array{Float64, 6}) -> TrexioExitCode

Write Triple excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse: indices/values format).

trexio_write_amplitude_triple_exp(trexio::TrexioFile, value::Array{Float64, 6}) -> TrexioExitCode

Write Exponentialized triple excitation amplitudes to TREXIO file in column-major format (mo.num,mo.num,mo.num,mo.num,mo.num,mo.num) (sparse: indices/values format).

trexio_write_ao_1e_int_core_hamiltonian(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{h} \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_core_hamiltonian_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{h} \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_dipole_x(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{\mu}_x \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_dipole_x_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{\mu}_x \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_dipole_y(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{\mu}_y \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_dipole_y_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{\mu}_y \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_dipole_z(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{\mu}_z \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_dipole_z_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{\mu}_z \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_ecp(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_ecp_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{V}_{\text{ECP}} \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_fock(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Fock matrix (restricted/closed-shell) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_fock_dn(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↓-spin Fock matrix (unrestricted) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_fock_dn_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↓-spin Fock matrix (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_fock_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Fock matrix (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_fock_up(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↑-spin Fock matrix (unrestricted) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_fock_up_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write ↑-spin Fock matrix (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_kinetic(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{T}_e \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_kinetic_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{T}_e \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_overlap(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_overlap_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_potential_n_e(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_1e_int_potential_n_e_im(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ (imaginary part) to TREXIO file in column-major format (ao.num,ao.num).

trexio_write_ao_2e_int_eri(trexio::TrexioFile, value::Array{Float64, 4}) -> TrexioExitCode

Write Electron repulsion integrals to TREXIO file in column-major format (ao.num,ao.num,ao.num,ao.num) (sparse: indices/values format).

trexio_write_ao_2e_int_eri_cholesky(trexio::TrexioFile, value::Array{Float64, 3}) -> TrexioExitCode

Write Cholesky decomposition of the ERI to TREXIO file in column-major format (ao.num,ao.num,ao2eint.ericholeskynum) (sparse: indices/values format).

trexio_write_ao_2e_int_eri_cholesky_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Number of Cholesky vectors for ERI to TREXIO file stored as HDF5 attribute.

trexio_write_ao_2e_int_eri_lr(trexio::TrexioFile, value::Array{Float64, 4}) -> TrexioExitCode

Write Long-range electron repulsion integrals to TREXIO file in column-major format (ao.num,ao.num,ao.num,ao.num) (sparse: indices/values format).

trexio_write_ao_2e_int_eri_lr_cholesky(trexio::TrexioFile, value::Array{Float64, 3}) -> TrexioExitCode

Write Cholesky decomposition of the long range ERI to TREXIO file in column-major format (ao.num,ao.num,ao2eint.erilrcholesky_num) (sparse: indices/values format).

trexio_write_ao_2e_int_eri_lr_cholesky_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Number of Cholesky vectors for long range ERI to TREXIO file stored as HDF5 attribute.

trexio_write_ao_cartesian(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write 1: true, 0: false to TREXIO file stored as HDF5 attribute.

trexio_write_ao_normalization(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Normalization factor $\mathcal{N}_i$ to TREXIO file as vector of Float64 values (ao.num).

trexio_write_ao_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Total number of atomic orbitals to TREXIO file stored as HDF5 attribute.

trexio_write_ao_shell(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write Basis set shell for each AO to TREXIO file as vector of Int64 values (ao.num).

trexio_write_basis_coefficient(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Coefficients of the primitives ($a_{ks}$) to TREXIO file as vector of Float64 values (basis.prim_num).

trexio_write_basis_coefficient_im(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Imaginary part of the coefficients of the primitives ($a_{ks}$) to TREXIO file as vector of Float64 values (basis.prim_num).

trexio_write_basis_e_cut(trexio::TrexioFile, value::Float64) -> TrexioExitCode

Write Energy cut-off for plane-wave calculations to TREXIO file stored as HDF5 attribute.

trexio_write_basis_exponent(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Exponents of the primitives ($\gamma_{ks}$) to TREXIO file as vector of Float64 values (basis.prim_num).

trexio_write_basis_exponent_im(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Imaginary part of the exponents of the primitives ($\gamma_{ks}$) to TREXIO file as vector of Float64 values (basis.prim_num).

trexio_write_basis_interp_coeff_cnt(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Number of coefficients for the numerical orbital interpolator to TREXIO file stored as HDF5 attribute.

trexio_write_basis_interpolator_grad(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Coefficients for numerical orbital gradient interpolation function to TREXIO file in column-major format (basis.interpcoeffcnt,basis.naogridnum).

trexio_write_basis_interpolator_kind(trexio::TrexioFile, value::String) -> TrexioExitCode

Write Kind of spline, e.g. "Polynomial" to TREXIO file stored as HDF5 attribute.

trexio_write_basis_interpolator_lap(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Coefficients for numerical orbital laplacian interpolation function to TREXIO file in column-major format (basis.interpcoeffcnt,basis.naogridnum).

trexio_write_basis_interpolator_phi(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Coefficients for numerical orbital interpolation function to TREXIO file in column-major format (basis.interpcoeffcnt,basis.naogridnum).

trexio_write_basis_name(trexio::TrexioFile, value::String) -> TrexioExitCode

Write name of the basis set to TREXIO file stored as HDF5 attribute.

trexio_write_basis_nao_grid_grad(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Radial gradient of numerical orbitals to TREXIO file as vector of Float64 values (basis.naogridnum).

trexio_write_basis_nao_grid_lap(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Laplacian of numerical orbitals to TREXIO file as vector of Float64 values (basis.naogridnum).

trexio_write_basis_nao_grid_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Total number of grid points for numerical orbitals to TREXIO file stored as HDF5 attribute.

trexio_write_basis_nao_grid_phi(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Wave function values for numerical orbitals to TREXIO file as vector of Float64 values (basis.naogridnum).

trexio_write_basis_nao_grid_radius(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Radii of grid points for numerical orbitals to TREXIO file as vector of Float64 values (basis.naogridnum).

trexio_write_basis_nao_grid_size(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write Number of data points per numerical orbital to TREXIO file as vector of Int64 values (basis.shell_num).

trexio_write_basis_nao_grid_start(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write Index of the first data point for a given numerical orbital to TREXIO file as vector of Int64 values (basis.shell_num).

trexio_write_basis_nucleus_index(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write One-to-one correspondence between shells and atomic indices to TREXIO file as vector of Int64 values (basis.shell_num).

trexio_write_basis_oscillation_arg(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Additional argument to have oscillating orbitals ($\beta_{ks}$) to TREXIO file as vector of Float64 values (basis.prim_num).

trexio_write_basis_oscillation_kind(trexio::TrexioFile, value::String) -> TrexioExitCode

Write Kind of Oscillating function:"Cos1" or "Cos2" to TREXIO file stored as HDF5 attribute.

trexio_write_basis_prim_factor(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Normalization coefficients for the primitives ($f_{ks}$) to TREXIO file as vector of Float64 values (basis.prim_num).

trexio_write_basis_prim_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Total number of primitives to TREXIO file stored as HDF5 attribute.

trexio_write_basis_r_power(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write Power to which $r$ is raised ($n_s$) to TREXIO file as vector of Int64 values (basis.shell_num).

trexio_write_basis_shell_ang_mom(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write One-to-one correspondence between shells and angular momenta to TREXIO file as vector of Int64 values (basis.shell_num).

trexio_write_basis_shell_factor(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Normalization factor of each shell ($\mathcal{N}_s$) to TREXIO file as vector of Float64 values (basis.shell_num).

trexio_write_basis_shell_index(trexio::TrexioFile, value::Vector{Int64}) -> TrexioExitCode

Write One-to-one correspondence between primitives and shell index to TREXIO file as vector of Int64 values (basis.prim_num).

trexio_write_basis_shell_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Total number of shells to TREXIO file stored as HDF5 attribute.

trexio_write_basis_type(trexio::TrexioFile, value::String) -> TrexioExitCode

Write Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves to TREXIO file stored as HDF5 attribute.

trexio_write_cell_a(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write First real space lattice vector to TREXIO file as vector of Float64 values (3).

trexio_write_cell_b(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Second real space lattice vector to TREXIO file as vector of Float64 values (3).

trexio_write_cell_c(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Third real space lattice vector to TREXIO file as vector of Float64 values (3).

trexio_write_cell_g_a(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write First reciprocal space lattice vector to TREXIO file as vector of Float64 values (3).

trexio_write_cell_g_b(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Second reciprocal space lattice vector to TREXIO file as vector of Float64 values (3).

trexio_write_cell_g_c(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Third reciprocal space lattice vector to TREXIO file as vector of Float64 values (3).

trexio_write_cell_two_pi(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write 0 or 1. If two_pi=1, $2\pi$ is included in the reciprocal vectors. to TREXIO file stored as HDF5 attribute.

trexio_write_csf_coefficient(trexio::TrexioFile, value::Vector{Float64}) -> TrexioExitCode

Write Coefficients $C_I$ of the CSF expansion to TREXIO file as vector of Float64 values (csf.num).

trexio_write_csf_det_coefficient(trexio::TrexioFile, value::Array{Float64, 2}) -> TrexioExitCode

Write Projection on the determinant basis to TREXIO file in column-major format (determinant.num,csf.num) (sparse: indices/values format).

trexio_write_csf_num(trexio::TrexioFile, value::Int64) -> TrexioExitCode

Write Number of CSFs to TREXIO file stored as HDF5 attribute.

trexio_write_determinant_alpha(trexio::TrexioFile, value::Array{Int64, 2}) -> TrexioExitCode

Write alpha spin orbital patterns as 64-bit integer bit fields to TREXIO file in column-major format (determinant.n_int,determinant.num).

trexio_write_determinant_beta(trexio::TrexioFile, value::Array{Int64, 2}) -> TrexioExitCode

Write beta spin orbital patterns as 64-bit integer bit fields to TREXIO file in column-major format (determinant.n_int,determinant.num).