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Data Types List
Here are the data types with brief descriptions:
[detail level 12]
 ►Madmm_dm_typesTypes and set/get functions for auxiliary density matrix methods
 ►Madmm_typesTypes and set/get functions for auxiliary density matrix methods
 ►Mai_contractionSet of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace matrices to get forces Block copy and add matrices
 ►Mai_operators_r12Calculation of integrals over Cartesian Gaussian-type functions for different r12 operators: 1/r12, erf(omega*r12/r12), erfc(omega*r12/r12), exp(-omega*r12^2)/r12 and exp(-omega*r12^2)
 ►Mal_system_typesType for the canonical sampling through velocity rescaling
 ►Malmo_scf_diis_typesA DIIS implementation for the ALMO-based SCF methods
 ►Malmo_scf_lbfgs_typesLimited memory BFGS
 ►Malmo_scf_typesTypes for all ALMO-based methods
 ►Marnoldi_typesCollection of types used in arnoldi
 ►Matom_grb
 ►Matom_optimizationOptimizer for the atomic code
 ►Matom_sgp
 ►Matom_typesDefine the atom type and its sub types
 ►Matom_upfRoutines that process Quantum Espresso UPF files
 ►Matom_utilsSome basic routines for atomic calculations
 ►Matomic_kind_list_typesRepresent a simple array based list of the given type
 ►Matomic_kind_typesDefine the atomic kind types and their sub types
 ►Matprop_typesHolds information on atomic properties
 ►Maverages_typesHandles the type to compute averages during an MD
 ►Mbarostat_typesBarostat structure: module containing barostat available for MD
 ►Mbasis_set_container_types
 ►Mbasis_set_types
 ►Mblock_p_typesCollect pointers to a block of reals
 ►Mbse_propertiesRoutines for computing excitonic properties, e.g. exciton diameter, from the BSE
 ►Mcallgraph
 ►Mcell_opt_typesContains type used for a Simulation Cell Optimization
 ►Mcell_typesHandles all functions related to the CELL
 ►Mcolvar_typesInitialize the collective variables types
 ►Mcp_array_utilsVarious utilities that regard array of different kinds: output, allocation,... maybe it is not a good idea mixing output and memeory utils..
 ►Mcp_blacs_envMethods related to the blacs parallel environment
 ►Mcp_blacs_typesWrappers for the actual blacs calls. all functionality needed in the code should actually be provide by cp_blacs_env these functions should be private members of that module
 ►Mcp_cfm_basic_linalgBasic linear algebra operations for complex full matrices
 ►Mcp_cfm_typesRepresents a complex full matrix distributed on many processors
 ►Mcp_control_typesDefines control structures, which contain the parameters and the settings for the DFT-based calculations
 ►Mcp_dbcsr_api
 ►Mcp_dbcsr_operationsDBCSR operations in CP2K
 ►Mcp_ddapc_typesInformation regarding the decoupling/recoupling method of Bloechl
 ►Mcp_eri_mme_interfaceInterface to Minimax-Ewald method for periodic ERI's to be used in CP2K
 ►Mcp_fm_basic_linalgBasic linear algebra operations for full matrices
 ►Mcp_fm_diag_utilsAuxiliary tools to redistribute cp_fm_type matrices before and after diagonalization. Heuristics are used to determine the optimal number of CPUs for diagonalization and the input matrices are redistributed if necessary
 ►Mcp_fm_pool_typesPool for for elements that are retained and released
 ►Mcp_fm_structRepresent the structure of a full matrix
 ►Mcp_fm_typesRepresent a full matrix distributed on many processors
 ►Mcp_iter_typesCollection of routines to handle the iteration info
 ►Mcp_lbfgs_optimizer_goptRoutines that optimize a functional using the limited memory bfgs quasi-newton method. The process set up so that a master runs the real optimizer and the others help then to calculate the objective function. The arguments for the objective function are physically present in every processor (nedeed in the actual implementation of pao). In the future tha arguments themselves could be distributed
 ►Mcp_linked_list_fm
 ►Mcp_linked_list_input
 ►Mcp_linked_list_pw
 ►Mcp_linked_list_xc_deriv
 ►Mcp_log_handlingVarious routines to log and control the output. The idea is that decisions about where to log should not be done in the code that generates the log, but should be globally changeable a central place. So some care has been taken to have enough information about the place from where the log comes so that in the future intelligent and flexible decisions can be taken by the logger, without having to change other code
 ►Mcp_min_heap
 ►Mcp_parser_buffer_typesModule to allow simple buffering of read lines of a parser
 ►Mcp_parser_ilist_typesModule to allow simple internal preprocessing in input files
 ►Mcp_parser_inpp_typesModule to allow simple internal preprocessing in input files
 ►Mcp_parser_methodsUtility routines to read data from files. Kept as close as possible to the old parser because
 ►Mcp_parser_status_typesModule to allow the storage of the parser status
 ►Mcp_parser_typesUtility routines to read data from files. Kept as close as possible to the old parser because
 ►Mcp_result_methodsSet of type/routines to handle the storage of results in force_envs
 ►Mcp_result_typesSet of type/routines to handle the storage of results in force_envs
 ►Mcp_subsys_typesTypes that represent a subsys, i.e. a part of the system
 ►Mcp_unitsUnit conversion facility
 ►McryssymK-points and crystal symmetry routines
 ►Mcsvr_system_typesType for the canonical sampling through velocity rescaling
 ►Mct_typesTypes for all cayley transformation methods
 ►Mcube_utilsFor a given dr()/dh(r) this will provide the bounds to be used if one wants to go over a sphere-subregion of given radius
 ►Mdamping_dipole_types
 ►Mdbm_api
 ►Mdbt_allocate_wrapWrapper for allocating, copying and reshaping arrays
 ►Mdbt_array_list_methodsRepresentation of arbitrary number of 1d integer arrays with arbitrary sizes. This is needed for generic handling of dimension-specific tensor quantities (such as block index)
 ►Mdbt_blockMethods to operate on n-dimensional tensor blocks
 ►Mdbt_indexTensor index and mapping to DBM index
 ►Mdbt_tas_baseTall-and-skinny matrices: base routines similar to DBM API, mostly wrappers around existing DBM routines
 ►Mdbt_tas_globalGlobal data (distribution and block sizes) for tall-and-skinny matrices For very sparse matrices with one very large dimension, storing array data of the same size as the matrix dimensions may require too much memory and we need to compute them on the fly for a given row or column. Hence global array data such as distribution and block sizes are specified as function objects, leaving up to the caller how to efficiently store global data
 ►Mdbt_tas_splitMethods to split tall-and-skinny matrices along longest dimension. Basically, we are splitting process grid and each subgrid holds its own DBM matrix
 ►Mdbt_tas_typesDBT tall-and-skinny base types. Mostly wrappers around existing DBM routines
 ►Mdbt_tas_utilOften used utilities for tall-and-skinny matrices
 ►Mdbt_typesDBT tensor framework for block-sparse tensor contraction: Types and create/destroy routines
 ►MdctType I Discrete Cosine Transform (DCT-I)
 ►Mdeepmd_wrapperInterface to the DeePMD-kit or a c++ wrapper
 ►Mdg_rho0_types
 ►Mdg_types
 ►Mdgemm_counter_typesCounters to determine the performance of parallel DGEMMs
 ►Mdgs
 ►Mdielectric_methodsMethods for evaluating the dielectric constant
 ►Mdielectric_typesDielectric constant data type
 ►Mdimer_typesContains types used for a Dimer Method calculations
 ►Mdirichlet_bc_typesDirichlet boundary condition data types
 ►Mdistribution_1d_typesStores a lists of integer that are local to a processor. The idea is that these integers represent objects that are distributed between the different processors. The ordering is just to make some operation more efficient, logically these lists are like sets. Some operations assume that the integers represent a range of values from 1 to a (not too big) maxval, and that an element is present just once, and only on a processor (these assumption are marked in the documentation of such operations). The concrete task for which this structure was developed was distributing atoms between the processors
 ►Mdistribution_2d_typesStores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus in the same blacs row own the same rows of the 2D info (and similar for the cols)
 ►Mdm_ls_scf_typesTypes needed for a linear scaling quickstep SCF run based on the density matrix
 ►Mdomain_submatrix_methodsSubroutines to handle submatrices
 ►Mdomain_submatrix_typesTypes to handle submatrices
 ►Mec_env_typesTypes needed for a for a Energy Correction
 ►Meeq_inputInput definition and setup for EEQ model
 ►MeigenvalueproblemsProvides interfaces to LAPACK eigenvalue/SVD routines
 ►Meip_environment_typesThe environment for the empirical interatomic potential methods
 ►Membed_types
 ►Meri_mme_typesTypes and initialization / release routines for Minimax-Ewald method for electron repulsion integrals
 ►Met_coupling_typesDefinition and initialisation of the et_coupling data type
 ►Mewald_environment_types
 ►Mewald_pw_typesPw_types
 ►Mexclusion_typesExclusion type
 ►Mexstates_typesTypes for excited states potential energies
 ►Mextended_system_typesLumps all possible extended system variables into one type for easy access and passing
 ►Mexternal_potential_typesDefinition of the atomic potential types
 ►Mf77_interfaceInterface to use cp2k as library
 ►Mfarming_types
 ►Mfft_planType to store data about a (1D or 3D) FFT, including FFTW plan
 ►Mfft_tools
 ►Mfftw3_lib
 ►Mfist_efield_types
 ►Mfist_energy_types
 ►Mfist_environment_types
 ►Mfist_neighbor_list_typesDefine the neighbor list data types and the corresponding functionality
 ►Mfist_nonbond_env_types
 ►Mforce_env_typesInterface for the force calculations
 ►Mforce_field_kind_typesDefine all structure types related to force field kinds
 ►Mforce_field_typesDefine all structures types related to force_fields
 ►Mfp_typesTypes used in the flexible partitioning scheme
 ►Mfree_energy_typesDefines types for metadynamics calculation
 ►Mgaussian_gridlevels
 ►Mglbopt_historyHistory of minima, calculates, stores and compares fingerprints of minima. Used by Minima Hopping and Minima Crawling
 ►Mglbopt_masterMaster's routines for global optimization
 ►Mglbopt_mincrawlRoutines for the Minima Crawling global optimization scheme
 ►Mglbopt_minhopRoutines for the Minima Hopping global optimization scheme
 ►Mglbopt_workerWorker routines used by global optimization schemes
 ►Mgle_system_types
 ►Mglobal_typesDefine type storing the global information of a run. Keep the amount of stored data small. Use it sparingly and try not to send it too deep in your structures
 ►Mgopt_f_typesFunctional that calculates the energy and its derivatives for the geometry optimizer
 ►Mgopt_param_typesTypo and related routines to handle parameters controlling the GEO_OPT module
 ►Mgraph_utilsModule containing utils for mapping FESs
 ►MgraphconUses a combination of graphs and hashing to determine if two molecules are topologically equivalent, and if so, finds the one by one mapping
 ►Mgrid_apiFortran API for the grid package, which is written in C
 ►Mgroup_dist_typesTypes to describe group distributions
 ►Mhartree_local_types
 ►Mhelium_typesData types representing superfluid helium
 ►Mhfx_typesTypes and set/get functions for HFX
 ►Mhirshfeld_typesThe types needed for the calculation of Hirshfeld charges and related functions
 ►Miao_analysisCalculate intrinsic atomic orbitals and analyze wavefunctions
 ►Miao_typesCalculate ntrinsic atomic orbitals and analyze wavefunctions
 ►Minput_enumeration_typesEnumeration, i.e. a mapping between integers and strings
 ►Minput_keyword_typesKeywords in an input
 ►Minput_section_typesObjects that represent the structure of input sections and the data contained in an input section
 ►Minput_val_typesWrapper for basic fortran types
 ►Mintegration_grid_types
 ►Mintegrator_utilsProvides integrator utility routines for the integrators
 ►Mipi_environment_typesThe environment for the empirical interatomic potential methods
 ►Miterate_matrixRoutines useful for iterative matrix calculations
 ►Mkahan_sumSums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation (or the one found in most compiler's SUM intrinsic) using an implementation of Kahan's algorithm for summing real numbers that can be used instead of the standard Fortran SUM(array[,mask])
 ►Mkg_environment_typesTypes needed for a Kim-Gordon-like partitioning into molecular subunits
 ►Mkpoint_transitionalDatatype to translate between k-points (2d) and gamma-point (1d) code
 ►Mkpoint_typesTypes and basic routines needed for a kpoint calculation
 ►Mlibgrpp
 ►Mlibint_2c_3c2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: Coulomb, Truncated Coulomb, Short Range (erfc), Overlap
 ►Mlibint_wrapperInterface to the Libint-Library or a c++ wrapper
 ►MlinesearchA generic framework to calculate step lengths for 1D line search
 ►MlistAn array-based list which grows on demand. When the internal array is full, a new array of twice the size will be allocated and the items are copied over
 ►Mlist_callstackentryAn array-based list which grows on demand. When the internal array is full, a new array of twice the size will be allocated and the items are copied over
 ►Mlist_routinereportAn array-based list which grows on demand. When the internal array is full, a new array of twice the size will be allocated and the items are copied over
 ►Mlist_routinestatAn array-based list which grows on demand. When the internal array is full, a new array of twice the size will be allocated and the items are copied over
 ►Mlist_timerenvAn array-based list which grows on demand. When the internal array is full, a new array of twice the size will be allocated and the items are copied over
 ►Mlocal_gemm_api
 ►Mlri_environment_typesTypes and subroutines for dealing with the lri_env lri : local resolution of the identity
 ►Mlri_integralsCalculates integrals for LRIGPW method lri : local resolution of the identity
 ►Mlri_optimize_ri_basis_typesSets the environment for optimization of exponents and contraction coefficients of the lri auxiliary lri : local resolution of the identity
 ►MmachineMachine interface based on Fortran 2003 and POSIX
 ►MmathlibCollection of simple mathematical functions and subroutines
 ►Mmc_environment_typesSubroutines for dealing with the mc_env
 ►Mmc_typesHolds all the structure types needed for Monte Carlo, except the mc_environment_type
 ►Mmd_ener_typesSplit md_ener module from md_environment_type
 ►Mmd_environment_types
 ►Mmdctrl_typesA common interface for passing a callback into the md_run loop
 ►Mmemory_utilitiesUtility routines for the memory handling
 ►Mmessage_passingInterface to the message passing library MPI
 ►Mmetadynamics_typesDefines types for metadynamics calculation
 ►Mmixed_cdft_typesTypes for mixed CDFT calculations
 ►Mmixed_energy_types
 ►Mmixed_environment_types
 ►Mmolecule_kind_list_typesRepresent a simple array based list of the given type
 ►Mmolecule_kind_typesDefine the molecule kind structure types and the corresponding functionality
 ►Mmolecule_list_typesRepresent a simple array based list of the given type
 ►Mmolecule_typesDefine the data structure for the molecule information
 ►MmolsymMolecular symmetry routines
 ►Mmp2_eriInterface to direct methods for electron repulsion integrals for MP2
 ►Mmp2_typesTypes needed for MP2 calculations
 ►Mmp_perf_envDefines all routines to deal with the performance of MPI routines
 ►Mmscfg_typesTypes used to generate the molecular SCF guess
 ►MmullikenCompute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
 ►Mmultipole_typesMultipole structure: for multipole (fixed and induced) in FF based MD
 ►Mneb_typesTypo for Nudged Elastic Band Calculation
 ►Mnegf_alloc_typesAllocatable vectors for NEGF based quantum transport calculations
 ►Mnegf_atom_mapMap atoms between various force environments
 ►Mnegf_control_typesInput control types for NEGF based quantum transport calculations
 ►Mnegf_env_typesEnvironment for NEGF based quantum transport calculations
 ►Mnegf_green_cacheStorage to keep precomputed surface Green's functions
 ►Mnegf_green_methodsSubroutines to compute Green functions
 ►Mnegf_integr_ccAdaptive Clenshaw-Curtis quadrature algorithm to integrate a complex-valued function in a complex plane
 ►Mnegf_integr_simpsonAdaptive Simpson's rule algorithm to integrate a complex-valued function in a complex plane
 ►Mnegf_integr_utilsHelper functions for integration routines
 ►Mnegf_subgroup_typesEnvironment for NEGF based quantum transport calculations
 ►Mnnp_environment_typesData types for neural network potentials
 ►Moffload_apiFortran API for the offload package, which is written in C
 ►Moptimize_basis_types
 ►Morbital_transformation_matricesCalculation of the spherical harmonics and the corresponding orbital transformation matrices
 ►Mouter_scf_control_typesParameters that control the outer loop of an SCF iteration
 ►Mpair_potential_types
 ►Mpao_ioRoutines for reading and writing restart files
 ►Mpao_typesTypes used by the PAO machinery
 ►Mparallel_gemm_apiBasic linear algebra operations for full matrixes
 ►Mparallel_rng_typesParallel (pseudo)random number generator (RNG) for multiple streams and substreams of random numbers
 ►Mparticle_list_typesRepresent a simple array based list of the given type
 ►Mparticle_typesDefine the data structure for the particle information
 ►Mpaw_proj_set_types
 ►Mpexsi_interfaceInterface to the PEXSI library, providing wrappers for all PEXSI routines that are called inside CP2K. Requires PEXSI version 0.10.x
 ►Mpexsi_typesEnvironment storing all data that is needed in order to call the DFT driver of the PEXSI library with data from the linear scaling quickstep SCF environment, mainly parameters and intermediate data for the matrix conversion between DBCSR and CSR format
 ►Mpint_types
 ►Mpost_scf_bandstructure_types
 ►Mpowell
 ►MpreconditionerComputes preconditioners, and implements methods to apply them currently used in qs_ot
 ►Mpreconditioner_typesTypes of preconditioners
 ►Mps_implicit_typesTypes containing essential information for running implicit (iterative) Poisson solver
 ►Mps_wavelet_typesDefinition and initialisation of the ps_wavelet data type
 ►Mpw_env_typesContainer for various plainwaves related things
 ►Mpw_grid_types
 ►Mpw_gridsThis module defines the grid data type and some basic operations on it
 ►Mpw_methods
 ►Mpw_poisson_methods
 ►Mpw_poisson_typesFunctions related to the poisson solver on regular grids
 ►Mpw_pool_typesManages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate grids that are never given back
 ►Mpw_spline_utilsDifferent utils that are useful to manipulate splines on the regular grid of a pw
 ►Mpw_types
 ►Mpwdft_environment_typesThe type definitions for the PWDFT environment
 ►MqcschemaThe module to read/write QCSchema HDF5 files for interfacing CP2K with other programs
 ►Mqmmm_gaussian_typesSets the typo for the gaussian treatment of the qm/mm interaction
 ►Mqmmm_typesBasic container type for QM/MM
 ►Mqmmm_types_low
 ►Mqmmmx_typesBasic container type for QM/MM with force mixing
 ►Mqs_active_space_typesThe types needed for the calculation of active space Hamiltonians
 ►Mqs_block_davidson_typesModule that contains the algorithms to perform an itrative diagonalization by the block-Davidson approach P. Blaha, et al J. Comp. Physics, 229, (2010), 453-460 \Iterative diagonalization in augmented plane wave based methods in electronic structure calculations\
 ►Mqs_cdft_opt_typesControl parameters for optimizers that work with CDFT constraints
 ►Mqs_cdft_typesDefines CDFT control structures
 ►Mqs_charges_typesContainer for information about total charges on the grids
 ►Mqs_collocate_densityCalculate the plane wave density by collocating the primitive Gaussian functions (pgf)
 ►Mqs_core_energiesCalculation of the energies concerning the core charge distribution
 ►Mqs_density_matricesCollects routines that calculate density matrices
 ►Mqs_density_mixing_typesModule that contains the definitions of the scf types
 ►Mqs_dftb_typesDefinition of the DFTB parameter types
 ►Mqs_diis_typesBuffer for the diis of the scf
 ►Mqs_dispersion_cnumCoordination number routines for dispersion pairpotentials
 ►Mqs_dispersion_typesDefinition of disperson types for DFT calculations
 ►Mqs_energy_types
 ►Mqs_environment_types
 ►Mqs_fb_atomic_halo_types
 ►Mqs_fb_buffer_types
 ►Mqs_fb_com_tasks_types
 ►Mqs_fb_env_types
 ►Mqs_fb_hash_table_typesA simple hash table of integer keys, using hash function: H(k) = (k*p) mod n + 1 where: k = key p = a prime number >= n n = size of the hash table And collision resolvation is done by open addressing with linear probing
 ►Mqs_fb_matrix_data_types
 ►Mqs_fb_trial_fns_types
 ►Mqs_force_types
 ►Mqs_gcp_typesDefinition of gCP types for DFT calculations
 ►Mqs_grid_atom
 ►Mqs_harmonics_atom
 ►Mqs_harris_typesTypes needed for a for a Harris model calculation
 ►Mqs_integral_utilsSome utility functions for the calculation of integrals
 ►Mqs_kernel_types
 ►Mqs_kind_typesDefine the quickstep kind type and their sub types
 ►Mqs_kpp1_env_typesBasis types for the calculation of the perturbation of density theory
 ►Mqs_ks_qmmm_types
 ►Mqs_ks_types
 ►Mqs_linres_typesType definitiona for linear response calculations
 ►Mqs_loc_typesNew version of the module for the localization of the molecular orbitals This should be able to use different definition of the spread functional It should also calculate the integrals analytically so that it can be used irrespective of the pw_env and the collocation of wfn on the grids It should also work with a selected set of states, instead than all of them, in this case one should check that the selected states have the same occupation number The spread functional can be only estimated, or also optimized by minimization and in principle also maximization should be available. This operations can be required irrespective of the printing requirements It would be highly desirable to do all this along a MD run every N steps, and have a trajectory of the centeroids of the localized wfn In addition these functions can be used for properties calculations like NMR and XAS. Therefore it is necessary that the rotated wfn are then copied in the mos fm matrix to be available for next use
 ►Mqs_local_rho_types
 ►Mqs_matrix_poolsWrapper for the pools of matrixes
 ►Mqs_mo_methodsCollects routines that perform operations directly related to MOs
 ►Mqs_mo_occupationSet occupation of molecular orbitals
 ►Mqs_mo_typesDefinition and initialisation of the mo data type
 ►Mqs_neighbor_list_typesDefine the neighbor list data types and the corresponding functionality
 ►Mqs_neighbor_listsGenerate the atomic neighbor lists
 ►Mqs_nl_hash_table_typesA simple hash table of integer keys, using hash function: H(k) = (k*p) mod n + 1 where: k = key p = a prime number >= n n = size of the hash table And collision resolvation is done by open addressing with linear probing
 ►Mqs_o3c_types3-center overlap type integrals containers
 ►Mqs_oce_types
 ►Mqs_ot_typesOrbital transformations
 ►Mqs_overlapCalculation of overlap matrix, its derivatives and forces
 ►Mqs_p_env_typesBasis types for the calculation of the perturbation of density theory
 ►Mqs_period_efield_typesType for berry phase efield matrices. At the moment only used for cosmat and sinmat
 ►Mqs_rho0_types
 ►Mqs_rho_atom_types
 ►Mqs_rho_typesSuperstucture that hold various representations of the density and keeps track of which ones are valid
 ►Mqs_scf_methodsGroups fairly general SCF methods, so that modules other than qs_scf can use them too split off from qs_scf to reduce dependencies
 ►Mqs_scf_typesModule that contains the definitions of the scf types
 ►Mqs_subsys_typesTypes that represent a quickstep subsys
 ►Mqs_tddfpt2_soc_types
 ►Mqs_tddfpt2_stda_typesSimplified Tamm Dancoff approach (sTDA)
 ►Mqs_tddfpt2_subgroups
 ►Mqs_tddfpt2_types
 ►Mqs_tensors_typesUtility methods to build 3-center integral tensors of various types
 ►Mqs_wf_history_typesInterpolate the wavefunctions to speed up the convergence when doing MD
 ►Mrealspace_grid_types
 ►Mreftraj_typesInitialization of the reftraj structure used to analyse previously generated trajectories
 ►Mrel_control_typesParameters that control a relativistic calculation
 ►Mreplica_typesTypes used to handle many replica of the same system that differ only in atom positions, and velocity. This is useful for things like path integrals or nudged elastic band
 ►Nrocm_backend
 ►Mroutine_map
 ►Mrpa_exchangeAuxiliary routines needed for RPA-exchange given blacs_env to another
 ►Mrpa_gradRoutines to calculate RI-RPA and SOS-MP2 gradients
 ►Mrpa_im_time_force_typesTypes needed for cubic-scaling RPA and SOS-Laplace-MP2 forces
 ►Mrpa_sigma_functionalRoutines to calculate RI-RPA energy and Sigma correction to the RPA energies using the cubic spline based on eigen values of Q(w)
 ►Mrt_bseRoutines for the propagation via RT-BSE method
 ►Mrt_bse_typesData storage and other types for propagation via RT-BSE method
 ►Mrt_propagation_typesTypes and set_get for real time propagation depending on runtype and diagonalization method different matrices are allocated exp_H_old, exp_H_new, mos_new, mos_old contain always real and imaginary parts of the matrices odd index = real part (alpha, beta spin) even index= imaginary part (alpha, beta spin)
 ►Msap_kind_typesGeneral overlap type integrals containers
 ►Mscf_control_typesParameters that control an scf iteration
 ►Msemi_empirical_expns3_typesDefinition of the type to handle the 1/R^3 residual integral part
 ►Msemi_empirical_mpole_typesDefinition of the semi empirical multipole integral expansions types
 ►Msemi_empirical_par_utilsUtilities to post-process semi-empirical parameters
 ►Msemi_empirical_store_int_typesType to store integrals for semi-empirical calculations
 ►Msemi_empirical_typesDefinition of the semi empirical parameter types
 ►Mshell_potential_types
 ►Msimpar_typesType for storing MD parameters
 ►Msmeagol_control_typesInput control types for NEGF/SMEAGOL transport calculations
 ►Msmeagol_matrix_utilsRoutines to convert sparse matrices between DBCSR (distributed-blocks compressed sparse rows) and SIESTA (distributed compressed sparse columns) formats
 ►Msockets_interfaceImplements UNIX and INET sockets
 ►Mspace_groups_typesSpace Group Symmetry Type Module (version 1.0, Ferbruary 12, 2021)
 ►Mspherical_harmonicsCalculate spherical harmonics
 ►Msplines_typesRoutines for handling splines_types
 ►MspmeCalculate the electrostatic energy by the Smooth Particle Ewald method
 ►Mstring_utilitiesUtilities for string manipulations
 ►Mstructure_factor_types
 ►Msubcell_typesSubcell types and allocation routines
 ►Msubmatrix_dissection
 ►Msubmatrix_types
 ►Mswarm_masterMaster's routines for the swarm-framework
 ►Mswarm_messageSwarm-message, a convenient data-container for with build-in serialization
 ►Mswarm_mpiHandles the MPI communication of the swarm framework
 ►Mswarm_workerWorkers's routines for the swarm-framework
 ►Mtaper_typesDefinition of the semi empirical parameter types
 ►Mtask_list_typesTypes for task lists
 ►Mthermal_region_typesThermal regions type: to initialize and control the temperature of different regions
 ►Mthermostat_typesThermostat structure: module containing thermostat available for MD
 ►Mtimings_base_typeTypes used by timings.F and timings_report.F The types in this module are used within dict or list, which are in turn used in timer_env_type from timings_type.F Due to the fortran restriction on cicular module-dependencies these "inner-types" had to go into a separate module
 ►Mtimings_typesTypes used by timings.F and timings_report.F Due to the fortran restriction on cicular module-dependencies the types, which are used through dict or list had to go into the separate module timings_base_type.F
 ►Mtip_scan_types
 ►Mtmc_analysis_typesModule provides variables for the TMC analysis tool
 ►Mtmc_move_typesTree nodes creation, searching, deallocation, references etc
 ►Mtmc_tree_typesModule handles definition of the tree nodes for the global and the subtrees binary tree parent element / \ accepted (acc) / \ not accepted (nacc) / \ child child / \ / \
 ►Mtmc_typesModule handles definition of the tree nodes for the global and the subtrees binary tree parent element / \ accepted (acc) / \ not accepted (nacc) / \ child child / \ / \
 ►Mtopology_types
 ►Mtopology_utilCollection of subroutine needed for topology related things
 ►Mtorch_api
 ►Mtransport_env_typesCP2K transport environment and related C-interoperable types
 ►MutilAll kind of helpful little routines
 ►Mvirial_types
 ►Mwannier_states_typesDefines the type needed for computing wannier states expectations
 ►Mxas_controlDefines control structures, which contain the parameters and the settings for the calculations
 ►Mxas_env_typesDefine create destroy get and put information in xas_env to calculate the x-ray absorption spectra
 ►Mxas_tdp_typesDefine XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP environment type and associated set, get, etc subroutines
 ►Mxc_derivative_set_typesRepresent a group ofunctional derivatives
 ►Mxc_derivative_typesProvides types for the management of the xc-functionals and their derivatives
 ►Mxc_functionals_utilitiesUtility routines for the functional calculations
 ►Mxc_rho_cflags_typesStructure
 ►Mxc_rho_set_typesStructure
 ►Mxc_utilUtility functions for the xc package
 ►Mxtb_potentialsXTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118
 ►Mxtb_typesDefinition of the xTB parameter types
 C_layout
 C_task
 Cbackend_context_tPrivate struct for storing the context of the multiplication backend
 Ccab_storeCab matrix container to be passed through get_force/virial to cab_get
 Ccollocation_integration_
 Ccp2k_csr_interop_typeCP2K's C-interoperable CSR matrix This definition matches the respective type definition in the transport_env_types module
 Ccp2k_transport_parametersTransport parameters read from a CP2K input file. This definition matches the respective type definition in the transport_env_types module
 Cdbm_block_tInternal struct for storing a block's metadata
 Cdbm_comm_iterator_tInternal struct for storing a communication iterator
 Cdbm_dist_1d_tInternal struct for storing a one dimensional distribution
 Cdbm_distribution_tInternal struct for storing a two dimensional distribution
 Cdbm_iterator_tInternal struct for storing a block iterator
 Cdbm_matrix_tInternal struct for storing a matrix
 Cdbm_memchunkPrivate struct for storing a chunk of memory
 Cdbm_memstats_tInternal struct for pool statistics
 Cdbm_pack_block_tInternal struct for storing a dbm_block_t plus its norm
 Cdbm_pack_tInternal struct for storing a pack - essentially a shard for MPI
 Cdbm_packed_matrix_tInternal struct for storing a packed matrix
 Cdbm_shard_tInternal struct for storing a matrix shard
 Cdbm_task_tInternal struct for storing a task, ie. a single block multiplication
 Cdgemm_params_
 Cgrid_basis_setInternal representation of a basis set
 Cgrid_context_
 Cgrid_cpu_layoutInternal representation of a grid layout
 Cgrid_cpu_taskInternal representation of a task
 Cgrid_cpu_task_listInternal representation of a task list
 Cgrid_library_configConfiguration of the grid library
 Cgrid_library_globals
 Cgrid_ref_layoutInternal representation of a grid layout
 Cgrid_ref_taskInternal representation of a task
 Cgrid_ref_task_listInternal representation of a task list
 Cgrid_sphere_cacheStruct holding the entire sphere cache, ie. for all grids
 Cgrid_sphere_cache_entryStruct holding the sphere cache for one grid as specified by dr[3]
 Cgrid_task_listInternal representation of a task list, abstracting various backends
 CInterval
 Clibgrpp_grpp_t
 Clibgrpp_parameters_t
 Clibgrpp_potential_t
 Clibgrpp_shell_t
 Cmmd_data
 Coffload_bufferInternal representation of a buffer
 CorbitalOrbital angular momentum
 Cpab_computation_struct_
 Cplan_tPrivate struct used for planing during pack_matrix
 Cprepare_ldiffsDifferences in angular momentum
 Cprocess_ldiffsDifferences in angular momentum
 Cradial_type1_grid_t
 Cradial_type1_params_t
 Cradial_type1_table_t
 Cradial_type2_grid_t
 Cradial_type2_params_t
 Cradial_type2_table_t
 Crsh_coef_table_t
 Ctensor_