File List

Here is a list of all files with brief descriptions:

[detail level 123]

► aobasis
ai_angmom.F
ai_contraction.F
ai_contraction_sphi.F
ai_coulomb.F
ai_coulomb_test.F
ai_derivatives.F
ai_elec_field.F
ai_eri_debug.F
ai_fermi_contact.F
ai_kinetic.F
ai_moments.F
ai_onecenter.F
ai_oneelectron.F
ai_operator_ra2m.F
ai_operators_r12.F
ai_os_rr.F
ai_overlap.F
ai_overlap3.F
ai_overlap3_debug.F
ai_overlap_aabb.F
ai_overlap_debug.F
ai_overlap_ppl.F
ai_spin_orbit.F
ai_verfc.F
ao_util.F
aux_basis_set.F
basis_set_container_types.F
basis_set_types.F
orbital_pointers.F
orbital_symbols.F
orbital_transformation_matrices.F
paw_basis_types.F
soft_basis_set.F
sto_ng.F
► arnoldi
arnoldi_api.F
arnoldi_data_methods.F
arnoldi_geev.F
arnoldi_methods.F
arnoldi_types.F
► base
base_hooks.F
base_uses.f90
kinds.F
machine.F
machine_cpuid.c
machine_cpuid.h
► common
bessel_lib.F
bibliography.F
callgraph.F
cg_test.F
cp_array_sort.F
cp_array_utils.F
cp_error_handling.F
cp_files.F
cp_iter_types.F
cp_log_handling.F
cp_min_heap.F
cp_result_methods.F
cp_result_types.F
cp_units.F
d3_poly.F
distribution_1d_types.F
eigenvalueproblems.F
fparser.F
gamma.F
kahan_sum.F
lapack.F
lebedev.F
linear_systems.F
list.F
list_callstackentry.F
list_routinereport.F
list_routinestat.F
list_timerenv.F
mathconstants.F
mathlib.F
memory_utilities.F
memory_utilities_unittest.F
parallel_rng_types.F
parallel_rng_types_unittest.F
periodic_table.F
physcon.F
powell.F
print_messages.F
reference_manager.F
routine_map.F
spherical_harmonics.F
splines.F
string_table.F
string_utilities.F
structure_factor_types.F
structure_factors.F
t_c_g0.F
t_sh_p_s_c.F
timings.F
timings_base_type.F
timings_report.F
timings_types.F
util.F
whittaker.F
► dbcsrx
dbcsr_vector.F
► dbm
dbm_api.F
dbm_distribution.c
dbm_distribution.h
dbm_hyperparams.h
dbm_library.c
dbm_library.h
dbm_matrix.c
dbm_matrix.h
dbm_mempool.c
dbm_mempool.h
dbm_miniapp.c
dbm_mpi.c
dbm_mpi.h
dbm_multiply.c
dbm_multiply.h
dbm_multiply_comm.c
dbm_multiply_comm.h
dbm_multiply_cpu.c
dbm_multiply_cpu.h
dbm_multiply_gpu.c
dbm_multiply_gpu.h
dbm_multiply_gpu_kernel.cu
dbm_multiply_gpu_kernel.h
dbm_multiply_internal.h
dbm_multiply_opencl.c
dbm_shard.c
dbm_shard.h
dbm_tests.F
► dbt
► tas
dbt_tas_base.F
dbt_tas_global.F
dbt_tas_io.F
dbt_tas_mm.F
dbt_tas_reshape_ops.F
dbt_tas_split.F
dbt_tas_test.F
dbt_tas_types.F
dbt_tas_unittest.F
dbt_tas_util.F
dbt_allocate_wrap.F
dbt_api.F
dbt_array_list_methods.F
dbt_block.F
dbt_index.F
dbt_io.F
dbt_methods.F
dbt_reshape_ops.F
dbt_split.F
dbt_test.F
dbt_types.F
dbt_unittest.F
► emd
rt_delta_pulse.F
rt_hfx_utils.F
rt_make_propagators.F
rt_projection_mo_utils.F
rt_propagation_methods.F
rt_propagation_output.F
rt_propagation_utils.F
rt_propagator_init.F
► eri_mme
eri_mme_error_control.F
eri_mme_gaussian.F
eri_mme_integrate.F
eri_mme_lattice_summation.F
eri_mme_test.F
eri_mme_types.F
eri_mme_util.F
► fm
cp_blacs_env.F
cp_blacs_types.F
cp_cfm_basic_linalg.F
cp_cfm_diag.F
cp_cfm_types.F
cp_dlaf_utils_api.F
cp_fm_basic_linalg.F
cp_fm_cholesky.F
cp_fm_cusolver.c
cp_fm_cusolver_api.F
cp_fm_diag.F
cp_fm_diag_utils.F
cp_fm_dlaf_api.F
cp_fm_elpa.F
cp_fm_pool_types.F
cp_fm_struct.F
cp_fm_types.F
cp_linked_list_fm.F
► grid
► common
grid_basis_set.c
grid_basis_set.h
grid_common.h
grid_constants.h
grid_library.c
grid_library.h
grid_prepare_pab.h
grid_process_vab.h
grid_sphere_cache.c
grid_sphere_cache.h
► cpu
grid_cpu_collint.h
grid_cpu_collocate.c
grid_cpu_collocate.h
grid_cpu_integrate.c
grid_cpu_integrate.h
grid_cpu_prepare_pab.c
grid_cpu_prepare_pab.h
grid_cpu_task_list.c
grid_cpu_task_list.h
► dgemm
grid_dgemm_coefficients.c
grid_dgemm_coefficients.h
grid_dgemm_collocate.c
grid_dgemm_collocate.h
grid_dgemm_collocation_integration.c
grid_dgemm_collocation_integration.h
grid_dgemm_context.c
grid_dgemm_context.h
grid_dgemm_integrate.c
grid_dgemm_non_orthorombic_corrections.c
grid_dgemm_non_orthorombic_corrections.h
grid_dgemm_prepare_pab.c
grid_dgemm_prepare_pab.h
grid_dgemm_private_header.h
grid_dgemm_task_list.h
grid_dgemm_tensor_local.c
grid_dgemm_tensor_local.h
grid_dgemm_utils.c
grid_dgemm_utils.h
► gpu
grid_gpu_collint.h
grid_gpu_collocate.cu
grid_gpu_collocate.h
grid_gpu_integrate.cu
grid_gpu_integrate.h
grid_gpu_task_list.cu
grid_gpu_task_list.h
► hip
grid_hip_collocate.cu
grid_hip_context.cu
grid_hip_context.h
grid_hip_integrate.cu
grid_hip_internal_header.h
grid_hip_prepare_pab.h
grid_hip_process_vab.h
grid_hip_task_list.h
► ref
grid_ref_collint.h
grid_ref_collocate.c
grid_ref_collocate.h
grid_ref_integrate.c
grid_ref_integrate.h
grid_ref_prepare_pab.c
grid_ref_prepare_pab.h
grid_ref_task_list.c
grid_ref_task_list.h
grid_api.F
grid_miniapp.c
grid_replay.c
grid_replay.h
grid_task_list.c
grid_task_list.h
grid_unittest.c
► hfxbase
hfx_compression_core_methods.F
hfx_contract_block.F
hfx_contraction_methods.F
► input
cp_linked_list_input.F
cp_output_handling.F
cp_parser_buffer_types.F
cp_parser_ilist_methods.F
cp_parser_ilist_types.F
cp_parser_inpp_methods.F
cp_parser_inpp_types.F
cp_parser_methods.F
cp_parser_status_types.F
cp_parser_types.F
input_enumeration_types.F
input_keyword_types.F
input_parsing.F
input_section_types.F
input_val_types.F
► metadyn_tools
graph.F
graph_methods.F
graph_utils.F
► minimax
minimax_exp.F
minimax_exp_gw.F
minimax_exp_k15.F
minimax_exp_k53.F
minimax_rpa.F
► motion
► mc
mc_control.F
mc_coordinates.F
mc_ensembles.F
mc_environment_types.F
mc_ge_moves.F
mc_misc.F
mc_move_control.F
mc_moves.F
mc_run.F
mc_types.F
tamc_run.F
► thermostat
al_system_dynamics.F
al_system_init.F
al_system_mapping.F
barostat_types.F
barostat_utils.F
csvr_system_dynamics.F
csvr_system_init.F
csvr_system_mapping.F
extended_system_dynamics.F
extended_system_init.F
extended_system_mapping.F
gle_system_dynamics.F
input_cp2k_barostats.F
thermostat_mapping.F
thermostat_methods.F
thermostat_types.F
thermostat_utils.F
averages_types.F
bfgs_optimizer.F
cell_opt.F
cell_opt_types.F
cell_opt_utils.F
cg_optimizer.F
cg_utils.F
cp_lbfgs.F
cp_lbfgs_geo.F
cp_lbfgs_optimizer_gopt.F
dimer_methods.F
dimer_types.F
dimer_utils.F
dumpdcd.F
free_energy_methods.F
geo_opt.F
glbopt_callback.F
gopt_f77_methods.F
gopt_f_methods.F
gopt_f_types.F
gopt_param_types.F
helium_common.F
helium_interactions.F
helium_io.F
helium_methods.F
helium_nnp.F
helium_sampling.F
helium_types.F
helium_worm.F
input_cp2k_md.F
input_cp2k_restarts.F
input_cp2k_vib.F
integrator.F
integrator_utils.F
md_conserved_quantities.F
md_ener_types.F
md_energies.F
md_environment_types.F
md_run.F
md_util.F
md_vel_utils.F
mdctrl_methods.F
neb_io.F
neb_md_utils.F
neb_methods.F
neb_opt_utils.F
neb_types.F
neb_utils.F
pint_gle.F
pint_io.F
pint_methods.F
pint_normalmode.F
pint_piglet.F
pint_pile.F
pint_public.F
pint_qtb.F
pint_staging.F
pint_transformations.F
pint_types.F
reftraj_types.F
reftraj_util.F
rt_propagation.F
shell_opt.F
simpar_methods.F
space_groups.F
space_groups_types.F
thermal_region_types.F
thermal_region_utils.F
velocity_verlet_control.F
vibrational_analysis.F
wiener_process.F
xyz2dcd.F
► mpiwrap
message_passing.F
mp_perf_env.F
mp_perf_test.F
► offload
offload_api.F
offload_buffer.c
offload_buffer.h
offload_fft.h
offload_library.c
offload_library.h
offload_runtime.h
► pw
► fft
fft_kinds.F
fft_lib.F
fft_plan.F
fftsg_lib.F
fftw3_lib.F
mltfftsg_tools.F
► fpga
fft_fpga.c
fft_fpga.h
opencl_utils.c
opencl_utils.h
► gpu
pw_gpu_internal.c
pw_gpu_kernels.cu
pw_gpu_kernels.h
cp_linked_list_pw.F
cube_utils.F
dct.F
dg_rho0_types.F
dg_types.F
dgs.F
dielectric_methods.F
dielectric_types.F
dirichlet_bc_methods.F
dirichlet_bc_types.F
fft_tools.F
lazy.F
mt_util.F
ps_implicit_methods.F
ps_implicit_types.F
ps_wavelet_base.F
ps_wavelet_fft3d.F
ps_wavelet_kernel.F
ps_wavelet_methods.F
ps_wavelet_scaling_function.F
ps_wavelet_types.F
ps_wavelet_util.F
pw_copy_all.F
pw_fpga.F
pw_gpu.F
pw_grid_info.F
pw_grid_types.F
pw_grids.F
pw_methods.F
pw_poisson_methods.F
pw_poisson_types.F
pw_pool_types.F
pw_spline_utils.F
pw_types.F
realspace_grid_cube.F
realspace_grid_types.F
rs_methods.F
► pw_env
cp_spline_utils.F
gaussian_gridlevels.F
pw_env_types.F
rs_pw_interface.F
► shg_int
constants_operator.F
construct_shg.F
generic_shg_integrals.F
generic_shg_integrals_init.F
s_contract_shg.F
► start
cp2k.F
cp2k_runs.F
cp2k_shell.F
input_cp2k.F
input_cp2k_motion.F
libcp2k.F
libcp2k.h
libcp2k_unittest.c
► subsys
atomic_kind_list_types.F
atomic_kind_types.F
atprop_types.F
cell_types.F
colvar_types.F
cp_subsys_types.F
damping_dipole_types.F
external_potential_types.F
force_field_kind_types.F
molecule_kind_list_types.F
molecule_kind_types.F
molecule_list_types.F
molecule_types.F
multipole_types.F
particle_list_types.F
particle_types.F
shell_potential_types.F
virial_types.F
► swarm
glbopt_history.F
glbopt_input.F
glbopt_master.F
glbopt_mincrawl.F
glbopt_minhop.F
glbopt_worker.F
swarm.F
swarm_input.F
swarm_master.F
swarm_message.F
swarm_mpi.F
swarm_worker.F
► tmc
input_cp2k_tmc.F
tmc_analysis.F
tmc_analysis_types.F
tmc_calculations.F
tmc_cancelation.F
tmc_dot_tree.F
tmc_file_io.F
tmc_master.F
tmc_messages.F
tmc_move_handle.F
tmc_move_types.F
tmc_moves.F
tmc_setup.F
tmc_stati.F
tmc_tree_acceptance.F
tmc_tree_build.F
tmc_tree_references.F
tmc_tree_search.F
tmc_tree_types.F
tmc_types.F
tmc_utils.F
tmc_worker.F
► xc
cp_linked_list_xc_deriv.F
xc.F
xc_atom.F
xc_b97.F
xc_b97_fxc.F
xc_cs1.F
xc_derivative_desc.F
xc_derivative_set_types.F
xc_derivative_types.F
xc_derivatives.F
xc_exchange_gga.F
xc_functionals_utilities.F
xc_fxc_kernel.F
xc_hcth.F
xc_input_constants.F
xc_ke_gga.F
xc_libxc.F
xc_libxc_wrap.F
xc_lyp.F
xc_lyp_adiabatic.F
xc_optx.F
xc_pade.F
xc_pbe.F
xc_perdew86.F
xc_perdew_wang.F
xc_perdew_zunger.F
xc_rho_cflags_types.F
xc_rho_set_types.F
xc_tfw.F
xc_thomas_fermi.F
xc_tpss.F
xc_util.F
xc_vwn.F
xc_xalpha.F
xc_xbecke88.F
xc_xbecke88_long_range.F
xc_xbecke88_lr_adiabatic.F
xc_xbecke_roussel.F
xc_xbeef.F
xc_xbr_pbe_lda_hole_t_c_lr.F
xc_xlda_hole_t_c_lr.F
xc_xpbe_hole_t_c_lr.F
xc_xwpbe.F
admm_dm_methods.F
admm_dm_types.F
admm_methods.F
admm_types.F
admm_utils.F
al_system_types.F
almo_scf.F
almo_scf_diis_types.F
almo_scf_env_methods.F
almo_scf_lbfgs_types.F
almo_scf_methods.F
almo_scf_optimizer.F
almo_scf_qs.F
almo_scf_types.F
atom.F
atom_admm_methods.F
atom_basis.F
atom_electronic_structure.F
atom_energy.F
atom_fit.F
atom_grb.F
atom_kind_orbitals.F
atom_operators.F
atom_optimization.F
atom_output.F
atom_pseudo.F
atom_set_basis.F
atom_sgp.F
atom_types.F
atom_upf.F
atom_utils.F
atom_xc.F
atomic_charges.F
atoms_input.F
auto_basis.F
basis_set_output.F
beta_gamma_psi.F
block_p_types.F
bse_full_diag.F
bse_iterative.F
bse_main.F
bse_util.F
bsse.F
cell_methods.F
colvar_methods.F
colvar_utils.F
commutator_rkinetic.F
commutator_rpnl.F
constraint.F
constraint_3x3.F
constraint_4x6.F
constraint_clv.F
constraint_fxd.F
constraint_util.F
constraint_vsite.F
core_ae.F
core_ppl.F
core_ppnl.F
cp2k_debug.F
cp2k_info.F
cp_control_types.F
cp_control_utils.F
cp_dbcsr_cholesky.F
cp_dbcsr_cp2k_link.F
cp_dbcsr_diag.F
cp_dbcsr_operations.F
cp_dbcsr_output.F
cp_ddapc.F
cp_ddapc_forces.F
cp_ddapc_methods.F
cp_ddapc_types.F
cp_ddapc_util.F
cp_eri_mme_interface.F
cp_external_control.F
cp_realspace_grid_cube.F
cp_realspace_grid_init.F
cp_subsys_methods.F
cp_symmetry.F
cryssym.F
csvr_system_types.F
csvr_system_utils.F
ct_methods.F
ct_types.F
debug_os_integrals.F
deepmd_wrapper.F
dft_plus_u.F
dgemm_counter_types.F
distribution_2d_types.F
distribution_methods.F
dkh_main.F
dm_ls_chebyshev.F
dm_ls_scf.F
dm_ls_scf_create.F
dm_ls_scf_curvy.F
dm_ls_scf_methods.F
dm_ls_scf_qs.F
dm_ls_scf_types.F
domain_submatrix_methods.F
domain_submatrix_types.F
ec_efield_local.F
ec_env_types.F
ec_environment.F
ec_methods.F
ec_orth_solver.F
ed_analysis.F
efield_tb_methods.F
efield_utils.F
eip_environment.F
eip_environment_types.F
eip_silicon.F
embed_environment.F
embed_main.F
embed_types.F
energy_corrections.F
environment.F
et_coupling.F
et_coupling_proj.F
et_coupling_types.F
ewald_environment_types.F
ewald_methods_tb.F
ewald_pw_methods.F
ewald_pw_types.F
ewald_spline_util.F
ewalds.F
ewalds_multipole.F
ex_property_calculation.F
excited_states.F
exclusion_types.F
exstates_types.F
extended_system_types.F
external_potential_methods.F
f77_interface.F
farming_methods.F
farming_types.F
fermi_utils.F
fist_efield_methods.F
fist_efield_types.F
fist_energy_types.F
fist_environment.F
fist_environment_types.F
fist_force.F
fist_intra_force.F
fist_main.F
fist_neighbor_list_control.F
fist_neighbor_list_types.F
fist_neighbor_lists.F
fist_nonbond_env_types.F
fist_nonbond_force.F
fist_pol_scf.F
force_env_methods.F
force_env_types.F
force_env_utils.F
force_field_types.F
force_fields.F
force_fields_all.F
force_fields_ext.F
force_fields_input.F
force_fields_util.F
fp_methods.F
fp_types.F
free_energy_types.F
gapw_1c_basis_set.F
generic_os_integrals.F
gle_system_types.F
global_types.F
graphcon.F
group_dist_types.F
grrm_utils.F
gw_communication.F
gw_methods.F
gw_utils.F
hartree_local_methods.F
hartree_local_types.F
hdf5_wrapper.F
header.F
hfx_admm_utils.F
hfx_communication.F
hfx_compression_methods.F
hfx_derivatives.F
hfx_energy_potential.F
hfx_exx.F
hfx_helpers.F
hfx_libint_interface.F
hfx_load_balance_methods.F
hfx_pair_list_methods.F
hfx_pw_methods.F
hfx_ri.F
hfx_ri_kp.F
hfx_screening_methods.F
hfx_types.F
hirshfeld_methods.F
hirshfeld_types.F
iao_analysis.F
iao_types.F
input_constants.F
input_cp2k_almo.F
input_cp2k_atom.F
input_cp2k_atprop.F
input_cp2k_binary_restarts.F
input_cp2k_check.F
input_cp2k_colvar.F
input_cp2k_constraints.F
input_cp2k_dft.F
input_cp2k_distribution.F
input_cp2k_ec.F
input_cp2k_eip.F
input_cp2k_embed.F
input_cp2k_exstate.F
input_cp2k_external.F
input_cp2k_field.F
input_cp2k_force_eval.F
input_cp2k_free_energy.F
input_cp2k_global.F
input_cp2k_hfx.F
input_cp2k_kpoints.F
input_cp2k_loc.F
input_cp2k_ls.F
input_cp2k_mixed.F
input_cp2k_mm.F
input_cp2k_motion_print.F
input_cp2k_mp2.F
input_cp2k_neb.F
input_cp2k_negf.F
input_cp2k_nnp.F
input_cp2k_poisson.F
input_cp2k_projection_rtp.F
input_cp2k_properties_dft.F
input_cp2k_pwdft.F
input_cp2k_qmmm.F
input_cp2k_read.F
input_cp2k_resp.F
input_cp2k_restarts_util.F
input_cp2k_rsgrid.F
input_cp2k_subsys.F
input_cp2k_tb.F
input_cp2k_thermostats.F
input_cp2k_transport.F
input_cp2k_voronoi.F
input_cp2k_xc.F
input_optimize_basis.F
input_optimize_input.F
input_restart_force_eval.F
input_restart_rng.F
integration_grid_types.F
ipi_driver.F
iterate_matrix.F
kg_correction.F
kg_environment.F
kg_environment_types.F
kg_tnadd_mat.F
kg_vertex_coloring_methods.F
kpoint_coulomb_2c.F
kpoint_io.F
kpoint_methods.F
kpoint_transitional.F
kpoint_types.F
libgrpp_integrals.F
libint_2c_3c.F
libint_wrapper.F
library_tests.F
linesearch.F
local_gemm_api.F
localization_tb.F
lri_compression.F
lri_environment_init.F
lri_environment_methods.F
lri_environment_types.F
lri_forces.F
lri_integrals.F
lri_ks_methods.F
lri_optimize_ri_basis.F
lri_optimize_ri_basis_types.F
ls_matrix_exp.F
manybody_allegro.F
manybody_deepmd.F
manybody_eam.F
manybody_gal.F
manybody_gal21.F
manybody_nequip.F
manybody_potential.F
manybody_quip.F
manybody_siepmann.F
manybody_tersoff.F
mao_basis.F
mao_methods.F
mao_optimizer.F
mao_types.F
mao_wfn_analysis.F
matrix_exp.F
maxwell_solver_interface.F
mdctrl_types.F
metadynamics.F
metadynamics_types.F
metadynamics_utils.F
min_basis_set.F
minbas_methods.F
minbas_wfn_analysis.F
mixed_cdft_methods.F
mixed_cdft_types.F
mixed_cdft_utils.F
mixed_energy_types.F
mixed_environment.F
mixed_environment_types.F
mixed_environment_utils.F
mixed_main.F
mm_collocate_potential.F
mm_mapping_library.F
mode_selective.F
mol_force.F
molden_utils.F
molecular_dipoles.F
molecular_moments.F
molecular_states.F
molsym.F
moments_utils.F
motion_utils.F
mp2.F
mp2_cphf.F
mp2_direct_method.F
mp2_eri.F
mp2_eri_gpw.F
mp2_gpw.F
mp2_gpw_method.F
mp2_grids.F
mp2_integrals.F
mp2_laplace.F
mp2_optimize_ri_basis.F
mp2_ri_2c.F
mp2_ri_gpw.F
mp2_ri_grad.F
mp2_ri_grad_util.F
mp2_ri_libint.F
mp2_setup.F
mp2_types.F
mscfg_methods.F
mscfg_types.F
mulliken.F
negf_alloc_types.F
negf_atom_map.F
negf_control_types.F
negf_env_types.F
negf_green_cache.F
negf_green_methods.F
negf_integr_cc.F
negf_integr_simpson.F
negf_integr_utils.F
negf_matrix_utils.F
negf_methods.F
negf_subgroup_types.F
negf_vectors.F
nequip_unittest.F
nnp_acsf.F
nnp_environment.F
nnp_environment_types.F
nnp_force.F
nnp_model.F
optbas_fenv_manipulation.F
optbas_opt_utils.F
optimize_basis.F
optimize_basis_types.F
optimize_basis_utils.F
optimize_dmfet_potential.F
optimize_embedding_potential.F
optimize_input.F
outer_scf_control_types.F
pair_potential.F
pair_potential_coulomb.F
pair_potential_types.F
pair_potential_util.F
pao_input.F
pao_io.F
pao_linpot_full.F
pao_linpot_rotinv.F
pao_main.F
pao_methods.F
pao_ml.F
pao_ml_descriptor.F
pao_ml_gaussprocess.F
pao_ml_neuralnet.F
pao_optimizer.F
pao_param.F
pao_param_equi.F
pao_param_exp.F
pao_param_fock.F
pao_param_gth.F
pao_param_linpot.F
pao_param_methods.F
pao_potentials.F
pao_types.F
parallel_gemm_api.F
particle_methods.F
paw_proj_set_types.F
pexsi_interface.F
pexsi_methods.F
pexsi_types.F
pilaenv_hack.F
pme.F
pme_tools.F
population_analyses.F
post_scf_bandstructure_methods.F
post_scf_bandstructure_types.F
post_scf_bandstructure_utils.F
preconditioner.F
preconditioner_apply.F
preconditioner_makes.F
preconditioner_solvers.F
preconditioner_types.F
pw_env_methods.F
pw_poisson_read_input.F
pwdft_environment.F
pwdft_environment_types.F
qcschema.F
qmmm_create.F
qmmm_elpot.F
qmmm_ff_fist.F
qmmm_force.F
qmmm_gaussian_data.F
qmmm_gaussian_init.F
qmmm_gaussian_input.F
qmmm_gaussian_types.F
qmmm_gpw_energy.F
qmmm_gpw_forces.F
qmmm_image_charge.F
qmmm_init.F
qmmm_links_methods.F
qmmm_per_elpot.F
qmmm_pw_grid.F
qmmm_se_energy.F
qmmm_se_forces.F
qmmm_tb_coulomb.F
qmmm_tb_methods.F
qmmm_topology_util.F
qmmm_types.F
qmmm_types_low.F
qmmm_util.F
qmmmx_create.F
qmmmx_force.F
qmmmx_types.F
qmmmx_update.F
qmmmx_util.F
qs_2nd_kernel_ao.F
qs_active_space_methods.F
qs_active_space_types.F
qs_active_space_utils.F
qs_atomic_block.F
qs_band_structure.F
qs_basis_gradient.F
qs_block_davidson_types.F
qs_cdft_methods.F
qs_cdft_opt_types.F
qs_cdft_scf_utils.F
qs_cdft_types.F
qs_cdft_utils.F
qs_charge_mixing.F
qs_chargemol.F
qs_charges_types.F
qs_collocate_density.F
qs_commutators.F
qs_condnum.F
qs_core_energies.F
qs_core_hamiltonian.F
qs_dcdr.F
qs_dcdr_ao.F
qs_dcdr_utils.F
qs_density_matrices.F
qs_density_mixing_types.F
qs_dftb3_methods.F
qs_dftb_coulomb.F
qs_dftb_dispersion.F
qs_dftb_matrices.F
qs_dftb_parameters.F
qs_dftb_types.F
qs_dftb_utils.F
qs_diis.F
qs_diis_types.F
qs_dispersion_nonloc.F
qs_dispersion_pairpot.F
qs_dispersion_types.F
qs_dispersion_utils.F
qs_dos.F
qs_efield_berry.F
qs_efield_local.F
qs_elec_field.F
qs_electric_field_gradient.F
qs_elf_methods.F
qs_energy.F
qs_energy_init.F
qs_energy_matrix_w.F
qs_energy_types.F
qs_energy_utils.F
qs_energy_window.F
qs_environment.F
qs_environment_methods.F
qs_environment_types.F
qs_epr_hyp.F
qs_external_density.F
qs_external_potential.F
qs_fb_atomic_halo_types.F
qs_fb_atomic_matrix_methods.F
qs_fb_buffer_types.F
qs_fb_com_tasks_types.F
qs_fb_distribution_methods.F
qs_fb_env_methods.F
qs_fb_env_types.F
qs_fb_filter_matrix_methods.F
qs_fb_hash_table_types.F
qs_fb_input.F
qs_fb_matrix_data_types.F
qs_fb_trial_fns_types.F
qs_fermi_contact.F
qs_force.F
qs_force_types.F
qs_fxc.F
qs_gamma2kp.F
qs_gapw_densities.F
qs_gcp_method.F
qs_gcp_types.F
qs_gcp_utils.F
qs_grid_atom.F
qs_gspace_mixing.F
qs_harmonics_atom.F
qs_hash_table_functions.F
qs_initial_guess.F
qs_integral_utils.F
qs_integrate_potential.F
qs_integrate_potential_product.F
qs_integrate_potential_single.F
qs_interactions.F
qs_kernel_methods.F
qs_kernel_types.F
qs_kind_types.F
qs_kinetic.F
qs_kpp1_env_methods.F
qs_kpp1_env_types.F
qs_ks_apply_restraints.F
qs_ks_atom.F
qs_ks_methods.F
qs_ks_qmmm_methods.F
qs_ks_qmmm_types.F
qs_ks_reference.F
qs_ks_types.F
qs_ks_utils.F
qs_linres_atom_current.F
qs_linres_current.F
qs_linres_current_utils.F
qs_linres_epr_nablavks.F
qs_linres_epr_ownutils.F
qs_linres_epr_utils.F
qs_linres_issc_utils.F
qs_linres_kernel.F
qs_linres_methods.F
qs_linres_module.F
qs_linres_nmr_epr_common_utils.F
qs_linres_nmr_shift.F
qs_linres_nmr_utils.F
qs_linres_op.F
qs_linres_polar_utils.F
qs_linres_types.F
qs_loc_dipole.F
qs_loc_main.F
qs_loc_methods.F
qs_loc_molecules.F
qs_loc_states.F
qs_loc_types.F
qs_loc_utils.F
qs_local_properties.F
qs_local_rho_types.F
qs_localization_methods.F
qs_matrix_pools.F
qs_matrix_w.F
qs_mfp.F
qs_mixing_utils.F
qs_mo_io.F
qs_mo_methods.F
qs_mo_occupation.F
qs_mo_types.F
qs_mom_methods.F
qs_mom_types.F
qs_moments.F
qs_neighbor_list_types.F
qs_neighbor_lists.F
qs_nl_hash_table_types.F
qs_o3c_methods.F
qs_o3c_types.F
qs_oce_methods.F
qs_oce_types.F
qs_operators_ao.F
qs_ot.F
qs_ot_eigensolver.F
qs_ot_minimizer.F
qs_ot_scf.F
qs_ot_types.F
qs_outer_scf.F
qs_overlap.F
qs_p_env_methods.F
qs_p_env_types.F
qs_pdos.F
qs_period_efield_types.F
qs_resp.F
qs_rho0_ggrid.F
qs_rho0_methods.F
qs_rho0_types.F
qs_rho_atom_methods.F
qs_rho_atom_types.F
qs_rho_methods.F
qs_rho_types.F
qs_sccs.F
qs_scf.F
qs_scf_block_davidson.F
qs_scf_csr_write.F
qs_scf_diagonalization.F
qs_scf_initialization.F
qs_scf_lanczos.F
qs_scf_loop_utils.F
qs_scf_methods.F
qs_scf_output.F
qs_scf_post_gpw.F
qs_scf_post_scf.F
qs_scf_post_se.F
qs_scf_post_tb.F
qs_scf_types.F
qs_scf_wfn_mix.F
qs_spin_orbit.F
qs_subsys_methods.F
qs_subsys_types.F
qs_tddfpt2_assign.F
qs_tddfpt2_densities.F
qs_tddfpt2_eigensolver.F
qs_tddfpt2_fhxc.F
qs_tddfpt2_fhxc_forces.F
qs_tddfpt2_forces.F
qs_tddfpt2_fprint.F
qs_tddfpt2_lri_utils.F
qs_tddfpt2_methods.F
qs_tddfpt2_operators.F
qs_tddfpt2_properties.F
qs_tddfpt2_restart.F
qs_tddfpt2_soc.F
qs_tddfpt2_soc_types.F
qs_tddfpt2_soc_utils.F
qs_tddfpt2_stda_types.F
qs_tddfpt2_stda_utils.F
qs_tddfpt2_subgroups.F
qs_tddfpt2_types.F
qs_tddfpt2_utils.F
qs_tddfpt_eigensolver.F
qs_tddfpt_module.F
qs_tddfpt_types.F
qs_tddfpt_utils.F
qs_tensors.F
qs_tensors_types.F
qs_update_s_mstruct.F
qs_vcd.F
qs_vcd_ao.F
qs_vcd_utils.F
qs_vxc.F
qs_vxc_atom.F
qs_wannier90.F
qs_wf_history_methods.F
qs_wf_history_types.F
rel_control_types.F
replica_methods.F
replica_types.F
response_solver.F
restraint.F
ri_environment_methods.F
rmsd.F
rpa_axk.F
rpa_communication.F
rpa_grad.F
rpa_gw.F
rpa_gw_ic.F
rpa_gw_im_time_util.F
rpa_gw_kpoints_util.F
rpa_gw_sigma_x.F
rpa_im_time.F
rpa_im_time_force_methods.F
rpa_im_time_force_types.F
rpa_main.F
rpa_rse.F
rpa_util.F
rt_propagation_forces.F
rt_propagation_types.F
rt_propagation_velocity_gauge.F
rtp_admm_methods.F
s_square_methods.F
sap_kind_types.F
scf_control_types.F
scine_utils.F
se_core_core.F
se_core_matrix.F
se_fock_matrix.F
se_fock_matrix_coulomb.F
se_fock_matrix_dbg.F
se_fock_matrix_exchange.F
se_fock_matrix_integrals.F
semi_empirical_expns3_methods.F
semi_empirical_expns3_types.F
semi_empirical_int3_utils.F
semi_empirical_int_ana.F
semi_empirical_int_arrays.F
semi_empirical_int_debug.F
semi_empirical_int_gks.F
semi_empirical_int_num.F
semi_empirical_int_utils.F
semi_empirical_integrals.F
semi_empirical_mpole_methods.F
semi_empirical_mpole_types.F
semi_empirical_par_utils.F
semi_empirical_parameters.F
semi_empirical_store_int_types.F
semi_empirical_types.F
semi_empirical_utils.F
shg_integrals_test.F
simpar_types.F
sirius_interface.F
soc_pseudopotential_methods.F
soc_pseudopotential_utils.F
sockets.c
sockets_interface.F
spglib_f08.F
splines_methods.F
splines_types.F
spme.F
statistical_methods.F
stm_images.F
subcell_types.F
submatrix_dissection.F
submatrix_types.F
surface_dipole.F
taper_types.F
task_list_methods.F
task_list_types.F
tip_scan_methods.F
tip_scan_types.F
topology.F
topology_amber.F
topology_cif.F
topology_connectivity_util.F
topology_constraint_util.F
topology_coordinate_util.F
topology_cp2k.F
topology_generate_util.F
topology_gromos.F
topology_input.F
topology_multiple_unit_cell.F
topology_pdb.F
topology_psf.F
topology_types.F
topology_util.F
topology_xtl.F
topology_xyz.F
torch_api.F
transport.F
transport_env_types.F
uff_vdw_radii_table.F
virial_methods.F
voronoi_interface.F
wannier90.F
wannier_states.F
wannier_states_types.F
xas_control.F
xas_env_types.F
xas_methods.F
xas_restart.F
xas_tdp_atom.F
xas_tdp_correction.F
xas_tdp_integrals.F
xas_tdp_kernel.F
xas_tdp_methods.F
xas_tdp_types.F
xas_tdp_utils.F
xas_tp_scf.F
xc_adiabatic_methods.F
xc_adiabatic_utils.F
xc_pot_saop.F
xc_write_output.F
xray_diffraction.F
xtb_coulomb.F
xtb_ehess.F
xtb_ehess_force.F
xtb_matrices.F
xtb_parameters.F
xtb_types.F