Module qdyn

The qdyn module is the central module of the QDYN library. It collects and exports routines and definitions from all other QDYN modules. Therefore, in any program using the QDYN library it is usually sufficient to import the qdyn module with

use qdyn

For advanced purposes, you can still directly import any other module that is part of the QDYN library.

Summary

Module Variables:

QDYN_COMPILE_HOST	Hostname of the machine where QDYN has been compiled.
QDYN_COMPILE_TIME	Date on which QDYN has been compiled.
QDYN_FC	Fortran compiler used to build QDYN.
QDYN_FEATURES	Configure options used for the current build of QDYN.
QDYN_FFLAGS	Compiler flags used to build QDYN.
QDYN_GITBRANCH	Current git branch.
QDYN_GITVERSION	Version of git on the machine that compiled QDYN.
QDYN_LIBS	Library flags used to build QDYN.
QDYN_VERSION	Current version of QDYN.

Routines:

init()	Initialize a physical model.
print_qdyn_version()	Print a summary of the QDYN version and the compilation options.

Exports:

• From qdyn_global_mod: (all routines)

• From qdyn_def_mod: (all routines)

• From qdyn_error_mod: (all routines)

• From qdyn_units_mod:

  • unit_conv()

  • conv_from_iu()

  • conv_to_iu()

  • conv_factor()

  • init_unit_conversion()

• From qdyn_grid_mod: (all routines)

• From qdyn_specrad_mod:

  • init_spec_radius()

• From qdyn_ham_mod:

  • init_ham()

  • H_psi()

  • H_rho()

  • L_rho()

  • G_state()

  • G0_default()

  • Gt_default()

  • s_default()

  • arnoldi()

  • extend_arnoldi()

  • get_ritz_eigenvals()

  • dHdP_psi()

  • dLdP_rho()

  • write_ham_ops()

  • get_liouvillian_matrix()

  • init_op_matrices()

  • init_grid_ops()

  • init_dyn_gen()

  • init_ensemble_gens()

• From qdyn_op_matrices_mod:

  • set_op_matrices()

  • set_dissipator_matrix()

  • read_op_matrix()

  • write_op_matrix()

  • init_empty_op_matrix()

  • add_hm_entry()

  • sort_indexed_matrix()

  • convert_op_matrix()

  • expand_hermitian_indexed_op_matrix()

  • add_op_matrices()

  • lindblad_ops_to_dissipator()

  • mult_ind_ops()

• From qdyn_sparse_mod:

  • mat_banded_to_full()

  • mat_full_to_banded()

  • mat_packed_to_full()

  • mat_full_to_packed()

  • mat_indexed_to_full()

  • mat_indexed_to_banded()

  • mat_indexed_to_packed()

  • mat_full_to_indexed()

• From qdyn_spin_chain_mod: (all routines)

• From qdyn_psi_mod:

  • init_psi()

  • write_psi()

  • write_psi_mom()

  • psi_surf_integrated()

  • write_level_psi()

  • read_level_psi()

  • write_spin_psi()

  • fc_overlap()

  • tensor_psi_pure_spin()

  • partial_trace_spin()

  • partial_trace_spin_bit()

  • partial_trace_spin_1ex()

  • psi_change_grid()

  • psi_spin_integrated()

  • extract_psi_surfs()

  • partial_integrate_surfs()

  • read_psi_amplitudes()

  • write_psi_amplitudes()

• From qdyn_rho_mod:

  • psi_to_rho()

  • rho_purity()

  • dyadic_product()

  • rho_trace()

  • partial_trace_surfs()

  • dit_representation()

• From qdyn_state_mod:

  • population()

  • alloc_state()

  • mold_state()

  • norm()

  • sq_norm()

  • overlap()

  • normalize_state()

  • init_state_random()

  • init_states_array()

  • state_distance()

  • state_lab_to_rot()

  • state_rot_to_lab()

  • rho_pop_in_state()

  • write_state()

  • state_concurrence()

• From qdyn_rk45_mod:

  • rk_deriv_homog()

  • rk_deriv_homog_bw()

  • rk_deriv_homog_pc()

  • rk_deriv_homog_L_fw()

  • rk_deriv_homog_L_bw()

  • rk_deriv_homog_pc_L_fw()

  • rk_deriv_homog_pc_L_bw()

• From qdyn_inout_mod:

  • file_shape()

  • file_columns()

  • read_ascii()

  • write_ascii()

  • nr2str()

  • read_ascii_table()

  • lower_case()

  • write_cmplx_array()

  • read_cmplx_array()

  • read_indexed_matrix()

  • write_indexed_matrix()

  • qdyn_execute_cmd()

• From qdyn_para_mod:

  • read_para()

  • get_user_para()

• From qdyn_op_mod:

  • op_psi()

  • op_deriv_psi()

  • op_psi_cos_theta()

  • op_rho()

  • op_commut_rho()

  • effective_pulse_value()

  • effective_pulse_deriv()

• From qdyn_pulse_mod:

  • init_pulses()

  • init_pulse_gauss()

  • alloc_pulse()

  • read_pulse()

  • read_spectrum()

  • pulse_fluence()

  • scale_pulse()

  • get_pulse_spectrum()

  • get_pulse_from_spectrum()

  • write_pulse()

  • write_spectrum()

  • write_pulse_shape()

  • apply_pulse_shape()

  • plot_pulse_wigner()

  • plot_pulse_grained_wigner()

  • get_pulse_time_val()

  • get_pulse_freq_val()

  • modulate_pulse()

  • spec_bandwidth()

  • write_high_res_spectrum()

• From qdyn_oct_targets_mod:

  • set_oct_target()

  • set_oct_gate_targets()

  • set_oct_state_to_state_targets()

  • make_ensemble_targets()

  • make_traj_targets()

  • drop_targets()

• From qdyn_oct_lv_targets_mod:

  • set_oct_lv_gate_targets()

• From qdyn_oct_mod:

  • optimize_pulses()

• From qdyn_octutils_mod:

  • gate_fid()

  • gate_fid_avg()

  • fid_avg_rho()

  • delta_uni()

  • get_closest_unitary()

  • get_2q_gate()

  • get_implemented_gate()

  • get_lv_implemented_2q_gate()

  • g_b_zero()

  • g_bwr_kernel1()

  • g_bwr_zero()

• From qdyn_prop_mod:

  • init_prop()

  • prop()

  • parallel_prop()

  • prop_step()

  • prop_relax()

  • write_states_hook()

  • write_gate_hook()

• From qdyn_mcwf_mod:

  • write_mcwf_jump_record()

• From qdyn_nito_mod:

  • init_nito()

  • nito_step()

• From qdyn_prop_seg_storage_mod:

  • init_prop_seg_storage()

  • store_in_prop_seg()

  • get_from_prop_seg()

• From qdyn_inhom_prop_mod:

  • init_inhom_prop()

  • inhom_prop()

  • inhom_prop_step()

• From qdyn_inhom_rk45_mod:

  • rk_deriv_inhomog()

  • rk_deriv_inhomog_pc()

• From qdyn_eigensystem_mod:

  • init_eigensystem()

  • proj_psi_eig()

  • write_projection()

  • calc_fcf_matrix()

  • write_fcf_matrix()

  • write_eigenstates()

  • write_eigenvalues()

  • alloc_eigensystem()

  • extend_eigenstate()

  • init_eigensystem_surfs()

  • get_arpack_eigensystem()

  • get_arpack_eigensystem_real()

  • get_op_matrices_eigensystem()

• From qdyn_window_mod: (all routines)

• From qdyn_oct_funcs_mod:

  • chis_re()

  • chis_sm()

  • chis_ss()

  • chis_op()

  • chis_hs()

  • chis_split()

  • chis_pop()

  • J_T_re()

  • J_T_sm()

  • J_T_ss()

  • J_op()

  • J_T_hs()

  • J_T_split()

  • J_T_pop()

  • grad_J_T_re_lbfgs()

  • grad_J_T_ss_lbfgs()

  • trace_distance()

  • bures_distance()

  • hellinger_distance()

  • hilbert_schmidt_distance()

  • jensen_shannon_divergence()

• From qdyn_local_invariants_mod:

  • J_T_LI()

  • chis_LI()

  • get_local_invariants()

  • J_T_PE()

  • chis_PE()

  • get_weyl_chamber_coord()

  • max_concurrence()

• From qdyn_scattering_mod: (all routines)

• From qdyn_numerov_mod: (all routines)

• From qdyn_spectra_mod:

  • write_emission_spectrum()

  • calc_PA_rates_dvr()

  • calc_PA_rates_numerov()

  • calc_RA_rates_numerov()

  • calc_CT_rates_numerov()

• From qdyn_markov_mod:

  • calc_nonmarkov_measure()

  • trace_dist()

  • write_nonmarkov_map()

  • init_liouville_basis()

• From qdyn_debug_mod:

  • date_string()

  • print_cmplx_matrix()

  • print_abs_matrix()

  • print_real_matrix()

  • print_real_rect_matrix()

  • debug_system()

  • print_op_matrix()

• From qdyn_vmi_mod:

  • init_vmi()

  • pbasex_inversion()

• From qdyn_random_mod:

  • qdyn_rnd()

  • qdyn_init_rnd()

• From qdyn_mpi_utils_mod:

  • mpi_num_procs()

  • mpi_proc_id()

  • mpi_split()

  • qdyn_mpi_init()

• From qdyn_pulse_coupling_mod:

  • init_pcoup()

Reference

qdyn/QDYN_COMPILE_HOST

Hostname of the machine where QDYN has been compiled.

character(len=error_l) :: QDYN_COMPILE_HOST = ...

qdyn/QDYN_COMPILE_TIME

Date on which QDYN has been compiled.

character(len=error_l) :: QDYN_COMPILE_TIME = ...

qdyn/QDYN_FC

Fortran compiler used to build QDYN.

character(len=error_l) :: QDYN_FC           = ...

qdyn/QDYN_FEATURES

Configure options used for the current build of QDYN.

character(len=1024)    :: QDYN_FEATURES     = ...

qdyn/QDYN_FFLAGS

Compiler flags used to build QDYN.

character(len=1024)    :: QDYN_FFLAGS       = ...

qdyn/QDYN_GITBRANCH

Current git branch.

character(len=error_l) :: QDYN_GITBRANCH    = ...

qdyn/QDYN_GITVERSION

Version of git on the machine that compiled QDYN.

character(len=error_l) :: QDYN_GITVERSION   = ...

qdyn/QDYN_LIBS

Library flags used to build QDYN.

character(len=1024)    :: QDYN_LIBS         = ...

qdyn/QDYN_VERSION

Current version of QDYN.

character(len=error_l) :: QDYN_VERSION      = ...

subroutine  qdyn/init(para, grid, gen, state, pulses, eigensystem, label, quiet)

Initialize a physical model.

A model consists of grid, gen, state, eigensystem, and pulses (all optional) according to the parameters in the config file, which must have been loaded into the para variable using the read_para() routine.

Note that if a config file contains the same section (e.g. pulse) more than once, they must be distinguished by different value for label (if nothing is specified this is the empty string). When the init routine is called, it only takes into account sections with a matching value for label.

The init() routine will check for dependencies. E.g., if you want to initialize a dynamical generator, you must also initialize pulses. Note that you can always use specific initialization routines such as init_dyn_gen() to avoid this, for example if you have different dynamical generators that are distinguished by a different label, but should share the same pulses.

Parameters

• para :: para_t, inout — Config file parameters

• pulses(:) :: pulse_t, inout, allocatable — Array of pulses to be initialized from para

Options

• grid :: grid_t, inout — Grid to be initialized from para

• gen :: dyn_generator_t, inout — Dynamical generator to be initialized from para

• state :: state_t, inout — State to be initialized from para

• eigensystem :: eigensystem_t, inout — Eigensystem data structure

• label :: character, in — Config file label for which to initialize the variables

• quiet :: logical, in — If .true., do not print any status messages

subroutine  qdyn/print_qdyn_version(verbosity)

Print a summary of the QDYN version and the compilation options.

It is recommended to call this routine in every program using QDYN.

Options

verbosity :: integer, in —

Indicates how much information is printed. The following values are accepted:

• 0: only print version

• 1: also print features

• 2: also print compilation time, compiler and host

• 3: also print details compilation options

The default value is 2.