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| subroutine | multidip_routines::multidip_main |
| | MULTIDIP main subroutine.
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| subroutine | multidip_routines::multidip_driver (order, moldat, km, ak, lubnd, omega, polar, verbose, first_ip, r0, raw, erange, p, lu_pw_dipoles) |
| | Central computation routine.
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| subroutine | multidip_routines::setup_initial_state (states, moldat, irr, lubnd, ei) |
| | Construct initial state.
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| subroutine | multidip_routines::solve_intermediate_state (moldat, order, ephoton, icomp, s, cache, mgvnn, mgvn1, mgvn2, km, state, verbose, calc_ei, first_ip, r0, erange) |
| | Calculate intermediate photoionisation state.
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| subroutine | multidip_routines::extract_dipole_elements (moldat, order, ephoton, icomp, s, cache, mgvnn, mgvn1, mgvn2, km, ak, state, verbose, calc_ei, first_ip, r0, erange) |
| | Calculate dipole elements from intermediate and final states.
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| subroutine | multidip_routines::print_transition_header (state) |
| | Prints a one-line summary of the transition.
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| subroutine | multidip_routines::apply_Ak_coefficiens_compak (psi, apsi, reak, imak) |
| | Multiply vector by the (complex-conjugated) wave function coefficients.
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| subroutine | multidip_routines::apply_Ak_coefficients_multidip (psi, apsi, moldat, nopen, irr, etot, sp, cp, kmat, tmat, conj) |
| | Multiply vector by the (complex-conjugated) wave function coefficients.
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| subroutine | multidip_routines::test_final_expansion (filename, moldat, irr, nopen, etot, ek, sp, cp, kmat, tmat) |
| | Write radially sampled final wave-function to file.
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| subroutine | multidip_routines::reset_timer (t, dt) |
| | Get current time stamp.
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| subroutine | multidip_routines::calculate_photon_energies (first_ip, escat, etarg, ei, ephoton, omega) |
| | Adjust ionization potential and calculate energy of each photon.
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| subroutine | multidip_routines::precompute_integral_cache (integral_cache, moldat, esc, nphot, r0, erange, calc_ei, first_ip, ephoton, verbose) |
| | Precompute outer radial integrals (driver)
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| recursive subroutine | multidip_routines::precompute_integral_cache_block (integral_cache, moldat, pws_coupled, ion_coupled, order, omega, escat, r0, rchs, ms, ks, ls) |
| | Precompute outer radial integrals (implementation)
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| subroutine | multidip_routines::print_integral_cache (cache, erange, ntarg) |
| | Print precomputed integrals.
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| recursive subroutine | multidip_routines::print_integral_cache_block (cache, ntarg, level, chain) |
| | Print precomputed integrals.
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| subroutine | multidip_routines::calculate_R_matrix (stage, moldat, irr, etot, p, pw, wpw) |
| | Calculate R-matrix from boundary amplitudes.
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| subroutine | multidip_routines::multiint (moldat, r0, ei, esc, omega, ie, state, sb, dip, cache) |
| | Evaluate the correction dipole integral for all orders.
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| recursive complex(wp) function | multidip_routines::multiint_chain (moldat, r0, ei, esc, omega, ie, c, n, state, ichanf, sb, k, l, m, cache) |
| | Calculate dipole correction integrals at given absorption depth.
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| real(wp) function | multidip_routines::channel_coupling_ion (moldat, dcomp, irrf, irri, ichanf, ichani) |
| | Ion channel dipole coupling.
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| real(wp) function | multidip_routines::channel_coupling_pws (moldat, dcomp, irrf, irri, ichanf, ichani) |
| | Partial wave channel dipole coupling.
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| subroutine | multidip_routines::calculate_pw_transition_elements (moldat, order, state, escat, calc_ei, first_ip, ephoton, polar, erange) |
| | Calculate partial wave dipoles, oriented dipoles and cross sections.
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| subroutine | multidip_routines::calculate_asymmetry_parameters (moldat, order, state, escat, calc_ei, first_ip, ephoton, raw, erange, p, lu_pw_dipoles) |
| | Calculate cross sections and asymmetry parameters.
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| subroutine | multidip_routines::convert_xyz_to_sph (m_xyz, m_sph, maxl, chains) |
| | Change coordiantes.
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| subroutine | multidip_routines::calculate_quadratic_dipole_sph (beta, l, maxl, chains1, chains2, ntarg, nesc, m1, m2, p) |
| | Evaluate asymmetry parameter for given total L in the spherical basis.
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| subroutine | multidip_routines::calculate_quadratic_dipole_xyz (beta, l, maxl, chains1, chains2, ntarg, nesc, m1, m2) |
| | Evaluate asymmetry parameter for given total L in the Cartesian basis.
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1.14.0