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| subroutine | multidip_io::load_mapped_matrix (this, filename, u, offset, rows, cols) |
| | Read or map a matrix from file.
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| subroutine | multidip_io::destruct_mapped_matrix (this) |
| | Finalize a (potentially mapped) matrix object.
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| subroutine | multidip_io::read_kmatrices (km, lukmt, nkset) |
| | Read K-matrix files.
|
| subroutine | multidip_io::read_kmatrix_file (km) |
| | Read K-matrix file.
|
| subroutine | multidip_io::reset_kmatrix_position (km, skip) |
| | Reset I/O pointer to start of K-matrices.
|
| subroutine | multidip_io::get_kmatrix (km, kmat, skip) |
| | Read single K-matrix from the K-matrix file.
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| subroutine | multidip_io::read_wfncoeffs (ak, lusct) |
| | Read wave function coefficients from files.
|
| subroutine | multidip_io::read_bndcoeffs (bnd, ei, lubnd, mgvn0, stot0) |
| | Read inner bound wave function coefficients.
|
| subroutine | multidip_io::read_wfncoeffs_file (ak) |
| | Read wave function coefficients for a single symmetry from a file.
|
| subroutine | multidip_io::reset_wfncoeffs_position (ak, skip) |
| | Reset I/O pointer to start of Ak-coeffs.
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| subroutine | multidip_io::get_wfncoeffs (ak, e, re_ak, im_ak, skip) |
| | Read single Ak-matrix from the Ak-coeffs file.
|
| subroutine | multidip_io::read_molecular_data (moldat, filename, mpiio, read_wmat2) |
| | Read RMT molecular_data file.
|
| subroutine | multidip_io::read_target_properties (lutarg, prop, etarg) |
| | Read ion transition dipoles.
|
| subroutine | multidip_io::setup_angular_integrals (moldat) |
| | Store the angular integrals in a more convenient shape.
|
| subroutine | multidip_io::get_diptrans (moldat, i, iidip, ifdip) |
| | Return dipole transition descriptors.
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| subroutine | multidip_io::apply_dipole_matrix (moldat, component, irrpair, transp, nf, nn, x, y) |
| | Multiply by dipole matrix.
|
| subroutine | multidip_io::assert_status (message, errcode) |
| | Check for error code.
|
| integer function | multidip_io::clip (x, a, b) |
| | Clamp value in range.
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| subroutine | multidip_io::apply_boundary_amplitudes (moldat, irr, transp, x, y) |
| | Multiply by boundary amplitudes.
|
| subroutine | multidip_io::scale_boundary_amplitudes (moldat, irr, v, vw) |
| | Scale boundary amplitudes matrix by a diagonal matrix.
|
| subroutine | multidip_io::write_energy_grid (escat) |
| | Write photoelectron energies to file.
|
| subroutine | multidip_io::write_partial_wave_moments (moldat, m, nesc, suffix) |
| | Write partial wave moments.
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| subroutine | multidip_io::write_raw_dipoles (m, chains, nesc, stem) |
| | Write raw transition dipole moments.
|
| subroutine | multidip_io::write_rsolve_dipoles (moldat, m, chains, escat, lu_pw_dipoles) |
| | Write transition dipole moments in RSOLVE format.
|
| subroutine | multidip_io::write_cross_section (cs, nesc, erange, filename) |
| | Write cross sections to a file.
|
1.14.0