Derived Types

TypeLocationExtendsDescription
atom_basis_t basis_library None
atomic_grid_t mod_grid_storage None
atomic_structure atomic_structure_m None
basis_library_t basis_library None
basis_set basis_tools None
control_parameters types None
Cstring strings None
dft_grid_t mod_dft_molgrid None

@brief Type to store molecular grid information
dft_parameters types None
ecp_parameters basis_tools None
ecp_result libecp_result None
electron_shell types None
energy_results types None
errcode_t errcode None
functional_t functionals None
grd2_compute_data_t grd2 None
grd2_hf_compute_data_t hf_gradient_mod grd2_compute_data_t
grd2_int_data_t grd2_rys None
grd2_rhf_compute_data_t hf_gradient_mod grd2_hf_compute_data_t
grd2_tdhf_compute_data_t tdhf_gradient_mod grd2_compute_data_t
grd2_uhf_compute_data_t hf_gradient_mod grd2_hf_compute_data_t
grid_3d_pt mod_grid_storage None

@brief Pointer to 3D grid container (to be used in arrays) @author Vladimir Mironov
grid_3d_t mod_grid_storage None

@brief Type to store 3D quadrature grid @author Vladimir Mironov
information types None
int2_compute_data_t int2_compute None
int2_compute_t int2_compute None
int2_cutoffs_t int2_pairs None
int2_fock_data_t int2_compute int2_compute_data_t
int2_mrsf_data_t tdhf_mrsf_lib int2_fock_data_t
int2_pair_storage int2_pairs None
int2_rhf_data_t int2_compute int2_fock_data_t
int2_rpagrd_data_t tdhf_lib int2_fock_data_t
int2_rys_data_t int2e_rys None
int2_storage_t int2_compute None
int2_td_data_t tdhf_lib int2_fock_data_t
int2_tdgrd_data_t tdhf_lib int2_td_data_t
int2_urohf_data_t int2_compute int2_fock_data_t
libint_t libint_f None
list_grid_3d_t mod_grid_storage None

@brief Basic array list type to store 3d grids

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logger_t logger None
molecule types None
mpi_communicator types None
oqp_handle_t c_interop None
par_env_t parallel None
partition_function mod_dft_partfunc None

@brief Type for partition function calculation
pcg_t pcg_mod None

@brief PCG solver for equation Ax=b
primpair_t mod_shell_tools None
rys_root_t rys None
scf_conv scf_converger None

@brief Main driver for converging SCF problems @detail Manages and runs different real convergers depending on the current state of SCF optimization
scf_conv_result scf_converger None

@brief Base type for SCF converger results @detail It is used by main SCF convergence driver scf_conv The extending type should provide the following interfaces: init : preliminary initialization of internal subconverger data clean : destructor setup : setting-up of the sub-converger equations, taking into the account the new data added in main SCF driver run : solving the equations, returns scf_conv_result datatype. Multiple subsequent calls to this procedure without re-running setup should not change internal state and have to give same results
shell_t mod_shell_tools None
shpair_t mod_shell_tools None
sorted_grid_t mod_dft_molgrid list_grid_3d_t
tddft_parameters types None
tokenizer_t strings None
xc_consumer_grad_t mod_dft_gridint_grad xc_consumer_t
xc_consumer_gxc_t mod_dft_gridint_gxc xc_consumer_tde_t
xc_consumer_ks_t mod_dft_gridint_energy xc_consumer_t
xc_consumer_t mod_dft_gridint None

@brief Basic type to consume XC values on a grid
xc_consumer_tde_t mod_dft_gridint_fxc xc_consumer_t
xc_consumer_tdg_t mod_dft_gridint_tdxc_grad xc_consumer_t
xc_engine_t mod_dft_gridint None

@brief Main class which knows how to compute XC functional values, AO and MO values and gradients on a grid @details It is complemented with xc_consumer_t class to use calculation results
xc_lib_t mod_dft_xclib None
xc_libxc_t mod_dft_xc_libxc xc_lib_t
xc_options_t mod_dft_gridint None

@brief Interface structure to set up XC engine options
xc_pack_t mod_dft_xclib None
type~~graph~~TypeGraph type~atom_basis_t atom_basis_t type~atomic_grid_t atomic_grid_t type~list_grid_3d_t list_grid_3d_t type~atomic_grid_t->type~list_grid_3d_t spherical_grids type~atomic_structure atomic_structure type~basis_library_t basis_library_t type~basis_library_t->type~atom_basis_t atoms type~basis_set basis_set type~basis_set->type~atomic_structure atoms type~ecp_parameters ecp_parameters type~basis_set->type~ecp_parameters ecp_params type~control_parameters control_parameters type~cstring Cstring c_ptr c_ptr type~cstring->c_ptr string type~dft_grid_t dft_grid_t type~sorted_grid_t sorted_grid_t type~dft_grid_t->type~sorted_grid_t spherical_grids type~dft_parameters dft_parameters type~ecp_result ecp_result type~ecp_result->c_ptr data type~electron_shell electron_shell type~electron_shell->c_ptr num_expo, expo, coef, ecp_am, ecp_rex, ecp_coord, ecp_zn type~energy_results energy_results type~errcode_t errcode_t type~functional_t functional_t xc_f03_func_info_t xc_f03_func_info_t type~functional_t->xc_f03_func_info_t functionals_info xc_f03_func_t xc_f03_func_t type~functional_t->xc_f03_func_t functionals_list type~grd2_compute_data_t grd2_compute_data_t type~grd2_hf_compute_data_t grd2_hf_compute_data_t type~grd2_hf_compute_data_t->type~grd2_compute_data_t type~grd2_int_data_t grd2_int_data_t type~grd2_rhf_compute_data_t grd2_rhf_compute_data_t type~grd2_rhf_compute_data_t->type~grd2_hf_compute_data_t type~grd2_tdhf_compute_data_t grd2_tdhf_compute_data_t type~grd2_tdhf_compute_data_t->type~grd2_compute_data_t type~grd2_uhf_compute_data_t grd2_uhf_compute_data_t type~grd2_uhf_compute_data_t->type~grd2_hf_compute_data_t type~grid_3d_pt grid_3d_pt type~grid_3d_t grid_3d_t type~grid_3d_pt->type~grid_3d_t p type~information information type~information->type~atomic_structure atoms type~information->type~basis_set basis type~information->type~control_parameters control type~information->type~dft_parameters dft type~information->type~electron_shell elshell type~information->type~energy_results mol_energy type~information->type~functional_t functional type~molecule molecule type~information->type~molecule mol_prop type~mpi_communicator mpi_communicator type~information->type~mpi_communicator mpiinfo type~tddft_parameters tddft_parameters type~information->type~tddft_parameters tddft container_t container_t type~information->container_t dat type~int2_compute_data_t int2_compute_data_t type~par_env_t par_env_t type~int2_compute_data_t->type~par_env_t pe type~int2_compute_t int2_compute_t type~int2_compute_t->type~atomic_structure atoms type~int2_compute_t->type~basis_set basis type~int2_cutoffs_t int2_cutoffs_t type~int2_compute_t->type~int2_cutoffs_t cutoffs type~int2_pair_storage int2_pair_storage type~int2_compute_t->type~int2_pair_storage ppairs type~int2_compute_t->type~par_env_t pe type~int2_fock_data_t int2_fock_data_t type~int2_fock_data_t->type~int2_compute_data_t type~int2_mrsf_data_t int2_mrsf_data_t type~int2_mrsf_data_t->type~int2_fock_data_t type~int2_rhf_data_t int2_rhf_data_t type~int2_rhf_data_t->type~int2_fock_data_t type~int2_rpagrd_data_t int2_rpagrd_data_t type~int2_rpagrd_data_t->type~int2_fock_data_t type~int2_rys_data_t int2_rys_data_t type~int2_storage_t int2_storage_t type~int2_td_data_t int2_td_data_t type~int2_td_data_t->type~int2_fock_data_t type~int2_tdgrd_data_t int2_tdgrd_data_t type~int2_tdgrd_data_t->type~int2_td_data_t type~int2_urohf_data_t int2_urohf_data_t type~int2_urohf_data_t->type~int2_fock_data_t type~libint_t libint_t type~libint_t->c_ptr targets type~list_grid_3d_t->type~grid_3d_pt elem type~logger_t logger_t type~oqp_handle_t oqp_handle_t type~oqp_handle_t->c_ptr inf, xyz, qn, mass, grad, mol_prop, mol_energy, dft, tddft, control, mpiinfo, elshell type~partition_function partition_function type~pcg_t pcg_t type~pcg_t->c_ptr dat type~primpair_t primpair_t type~rys_root_t rys_root_t type~scf_conv scf_conv type~converger_data converger_data type~scf_conv->type~converger_data dat type~subconverger_ subconverger_ type~scf_conv->type~subconverger_ sconv type~scf_conv_result scf_conv_result type~scf_conv_result->type~converger_data dat type~shell_t shell_t type~shpair_t shpair_t type~shpair_t->type~primpair_t p type~sorted_grid_t->type~list_grid_3d_t type~tokenizer_t tokenizer_t type~xc_consumer_grad_t xc_consumer_grad_t type~xc_consumer_t xc_consumer_t type~xc_consumer_grad_t->type~xc_consumer_t type~xc_consumer_gxc_t xc_consumer_gxc_t type~xc_consumer_tde_t xc_consumer_tde_t type~xc_consumer_gxc_t->type~xc_consumer_tde_t type~xc_consumer_ks_t xc_consumer_ks_t type~xc_consumer_ks_t->type~xc_consumer_t type~xc_consumer_t->type~par_env_t pe type~xc_consumer_tde_t->type~xc_consumer_t type~xc_consumer_tdg_t xc_consumer_tdg_t type~xc_consumer_tdg_t->type~xc_consumer_t type~xc_engine_t xc_engine_t type~xc_libxc_t xc_libxc_t type~xc_engine_t->type~xc_libxc_t XCLib type~xc_lib_t xc_lib_t type~xc_pack_t xc_pack_t type~xc_lib_t->type~xc_pack_t ids type~xc_libxc_t->type~xc_lib_t type~xc_options_t xc_options_t type~xc_options_t->type~dft_grid_t molGrid type~xc_options_t->type~functional_t functional
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