Here is a list of all modules with brief descriptions:
| Natomic_basis_gbl | |
| Nbasis_data_generic_gbl | |
| Nblas_lapack_gbl | Interface module for BLAS and LAPACK routine. The interface is for double and quad precision routines. The double precision routines are assumed external and the quad precision ones are here |
| Nbspline_base_gbl | |
| Nbspline_grid_gbl | |
| Nbto_gto_integrals_gbl | |
| Nbto_gto_integrals_mod | |
| Nbto_gto_test_routines_mod | |
| Nbto_integrals_gbl | This module contains routines to calculate the 1-electron integrals in the B-spline basis |
| Nbto_integrals_mod | This module contains routines to calculate the 1-electron integrals in the B-spline basis |
| Ncgto_hgp_gbl | |
| Ncgto_integrals_gbl | |
| Ncgto_pw_expansions_gbl | |
| Ncommon_obj_gbl | |
| Nconst | |
| Nconst_gbl | |
| Ncoupling_obj_gbl | |
| Ndata_file_gbl | |
| Neri_sph_coord_gbl | |
| Nfile_mapping_gbl | Virtual memory file mapping |
| Nfree_scattering_gbl | |
| Nfunction_integration_gbl | Declares functions that can be integrated (together with the B-spline) using MODDBFQAD |
| Ngeneral_quadrature | |
| Ngeneral_quadrature_gbl | |
| Ngto_routines_gbl | This module contains elementary routines which are used for evaluation of GTO-only integrals |
| Nintegral_storage_gbl | The object integral_calculation controls the integral evaluation. The user first declares object (type) integral_storage_obj type in his/her program, fills it in with the required parameters and then passes this object as an argument to the add_int method. This adds the specified integral calculation to the list of the integrals to calculate. The actual calculation is then performed using the calculate method |
| Nlebedev_gbl | ZM adapted for the integral library: using the precision parameters from precisn and all occurences of D replaced for E.._cfp The credit for this module goes to: John Burkardt, Vyacheslav Lebedev, Dmitri Laikov |
| Nmolden_const_gbl | |
| Nmolden_gbl | This module contains the object molden_input_obj which controls operations on a Molden input file. It reads, on demand, the basis set, nuclear data and molecular orbitals into the appropriate data structures. The same data structures can be also written out to a file. The Molden file can hold basis set data for GTOs and STOs. Currently, reading of the GTO basis and the molecular orbitals has been implemented. The Molden format allows for use of flags which specify that the molecular orbitals are given in terms of coefficients for the spherical GTOs. These flags are: [5D],[5D10F],[7F],[5D7F],[5D],[9G] and currently ARE NOT supported by the molden_input_obj object. If any of these flags are found on the Molden file an error message is issued. However, implementing the use of these flags is trivial and in fact simpler than having to work with orbital coefficients corresponding to the contracted cartesian GTOs which is the default. When reading the MO coefficients we read-in the cartesian coefficients first and then convert them to the coefficients for the corresponding spherical GTOs. (We do the reverse when writing out orbital coefficients for the spherical GTOs). This is done, for each shell, calculating the overlap integrals between the normalized contracted cartesian GTO basis functions and the normalized contracted spherical GTO corresponding to the same shell. The Molden file must be (according to its format specification) a formatted file. The exact format of all numbers and data is taken from Molpro. All format specifications are contained in the module molden_const. There should be no constants and format definitions in this module - everything must be defined in the module molden_const. This ensures that if the input/output format needs to be changed that this can be done consistently for input/output only in one place |
| Nmolecular_basis_gbl | |
| Nmpi_gbl | MPI library interfaces |
| Nmpi_memory_gbl | Local and shared memory allocation and deallocation routines |
| Norbital_routines_gbl | |
| Northogonalization_gbl | |
| Nparallel_arrays_gbl | This module implements the p2d_array_obj which is used throughout the code to store and manipulate the calculated integrals |
| Npco_gbl | Pseudo-continuum orbitals |
| Nphys_const_gbl | |
| Nprecisn_gbl | |
| Nquadrature_module_gbl | |
| Nsort_gbl | |
| Nspecial_functions_gbl | |
| Nsymmetry_gbl | |
| Nukrmol_interface_gbl | |
| Nukrmol_routines | This module contains some routines taken from the UKRmol-in code GAUSPROP. These routines read the basis set from the integral files |
| Nutils | |
| Nutils_gbl | |
| Nvnl_module | |
| Nwigner_cf_gbl | |
