GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis  111
Class Hierarchy

Go to the graphical class hierarchy

This inheritance list is sorted roughly, but not completely, alphabetically:
[detail level 12]
 Carray_2d2D array of reals
 Cfunction_integration_gbl::bessel_fnBessel function \(J_{l+1/2}(kr)\), of half integral order \(l\) multiplied by \(r^{p}\): \(r^{p}J_{l+1/2}(kr)\). This function can be used to calculate representation of the Bessel orbital in terms of the B-spline orbitals
 Cgeneral_quadrature::bound_user_functionThis is a class that defines an abstract function, whose specific implementation is deferred. The purpose is to use this abstract function in some bspline-related routines which require a user-defined function as a parameters
 Cvnl_module::vnl_integrand
 Cgto_routines_gbl::boys_function_objThis object contains routines for evaluation of the Boys function in double precision. The object must be first initialized using the method init and its argument values imax and mmax. imax corresponds to the largest power in series expansion of the Boys function that is needed to evaluate the Boys function in the expected range of T values. For T in the range 0,60 the value of imax has been determined to be 140. The routine eval then calculates at once the string of Boys functions for a range of m values
 Cfunction_integration_gbl::bspl_prod_pow\( B_{i}(r)r^l \) This function is used in calculation of the overlap integral between two B-spline functions
 Cspecial_functions_gbl::cfp_9gmic
 Cspecial_functions_gbl::cfp_9gmit
 Cspecial_functions_gbl::cfp_9lgic
 Cspecial_functions_gbl::cfp_9lgit
 Cspecial_functions_gbl::cfp_9lgmc
 Cspecial_functions_gbl::cfp_asyik
 Cspecial_functions_gbl::cfp_asyjy
 Cspecial_functions_gbl::cfp_besi
 Cspecial_functions_gbl::cfp_besj
 Cspecial_functions_gbl::cfp_binom
 Cspecial_functions_gbl::cfp_csevl
 Cspecial_functions_gbl::cfp_eval_poly_horner
 Cspecial_functions_gbl::cfp_gamic
 Cspecial_functions_gbl::cfp_gamlm
 Cspecial_functions_gbl::cfp_gamma_fun
 Cspecial_functions_gbl::cfp_gamma_slatec
 Cspecial_functions_gbl::cfp_initds
 Cspecial_functions_gbl::cfp_jairy
 Cspecial_functions_gbl::cfp_lgams
 Cspecial_functions_gbl::cfp_lngam
 Cspecial_functions_gbl::cfp_lnrel
 Ccommon_obj_gbl::darray_1d1D array of reals
 Ccommon_obj_gbl::darray_2d
 Cdata_file_gbl::data_file_objThis object provides access to the data stored on the data file. The first record on the file is the identifier given by the constant data_file_obj_id. The next record is the number of data sets (headers) stored on the file. After that the header of the first (if any) data set follows
 Cdata_file_gbl::data_header_objThis structure contains the data defining the header for one data set stored on the data file
 Cprecisn_gbl::f1machThis function resolves into the particular routines depending on the type of the second dummy argument 'p' which specifies the data type for which the machine parameters are required
 Cfile_mapping_gbl::file_mappingAn auxiliary derived type which holds the pointer to the mapped data file window and performs the mapping and unmapping on call to init or final
 Ccommon_obj_gbl::iarray_1d1D array of integers
 Cintegral_dataContains options that control numerical details of the integral calculation. This type can be extended for a particular type of integral calculations to include the options relevant only for those
 Cintegral_storage_gbl::integral_options_obj
 Cintegral_storage_gbl::integral_storage_objThis object provides access to the results of an integral calculation. The object must be associated with the data which can be either in memory or on the disk. The association with the target is performed calling 'init' with the appropriate arguments. If the results are stored in memory then the array pointed to by the variable 'integral' must be associated with a target. If the integrals are stored on the disk then the object integral_file is used to provide access to the data. Note that neither integral_file nor integral are private variables. This is neccessary so that the integral routines can have direct (i.e. fast access) to the data
 Cfile_mapping_gbl::map_file_window
 Cmpi_memory_gbl::mpi_memory_allocate_integer
 Cmpi_memory_gbl::mpi_memory_allocate_integer_2dim
 Cmpi_memory_gbl::mpi_memory_allocate_real
 Cmpi_memory_gbl::mpi_memory_allocate_real_2dim
 Cmpi_memory_gbl::mpi_memory_deallocate_integer
 Cmpi_memory_gbl::mpi_memory_deallocate_integer_2dim
 Cmpi_memory_gbl::mpi_memory_deallocate_real
 Cmpi_memory_gbl::mpi_memory_deallocate_real_2dim
 Cmpi_gbl::mpi_mod_allgather
 Cmpi_gbl::mpi_mod_allgatherv_in_place
 Cmpi_gbl::mpi_mod_bcast
 Cmpi_gbl::mpi_mod_file_read_cfp
 Cmpi_gbl::mpi_mod_file_set_view
 Cmpi_gbl::mpi_mod_file_write
 Cmpi_gbl::mpi_mod_gatherv
 Cmpi_gbl::mpi_mod_isend
 Cmpi_gbl::mpi_mod_recv
 Cmpi_gbl::mpi_mod_recv_dynamic
 Cmpi_gbl::mpi_mod_rotate_arrays_around_ring
 Cmpi_gbl::mpi_mod_rotate_cfp_arrays_around_ring
 Cmpi_gbl::mpi_mod_scan_sum
 Cmpi_gbl::mpi_mod_send
 Cmpi_gbl::mpi_mod_send_dynamic
 Cmpi_gbl::mpi_reduce_inplace_sum_cfp
 Cmpi_gbl::mpi_reduce_sum
 Cmpi_gbl::mpi_reduceall_inplace_sum_cfp
 Cmpi_gbl::mpi_reduceall_max
 Cmpi_gbl::mpi_reduceall_min
 Cmpi_gbl::mpi_reduceall_sum_cfp
 Cmpi_gbl::MPIBlockArrayConvenience MPI type wrapper with garbage collection
 Cmpi_gbl::naive_mpi_reduce_inplace_sum
 Ccommon_obj_gbl::nucleus_type
 Cfunction_integration_gbl::poly_exp_function\( r^{l}\exp[ar^{2}] \)
 Cfunction_integration_gbl::power_function\( r^{l} \)
 Cfunction_integration_gbl::radial_functionA complicated radial function
 Cfunction_integration_gbl::radial_function_buffA complicated radial function that uses a supplied array to store the values of the Bessel functions. Note that this function is identical to radial_function except of 1.5_wp in one of the exponents
 Ccommon_obj_gbl::resize_array
 Cfile_mapping_gbl::unmap_file_window
 Cgeneral_quadrature::user_function_interface