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GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis
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| ▼Ncommon_obj_gbl | |
| Cdarray_1d | 1D array of reals |
| Cdarray_2d | |
| Ciarray_1d | 1D array of integers |
| Cnucleus_type | |
| Cresize_array | |
| ▼Ndata_file_gbl | |
| Cdata_file_obj | This 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_header_obj | This structure contains the data defining the header for one data set stored on the data file |
| ▼Nfile_mapping_gbl | Virtual memory file mapping |
| Cfile_mapping | An 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 |
| Cmap_file_window | |
| Cunmap_file_window | |
| ▼Nfunction_integration_gbl | Declares functions that can be integrated (together with the B-spline) using MODDBFQAD |
| Cbessel_fn | Bessel 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 |
| Cbspl_prod_pow | \( B_{i}(r)r^l \) This function is used in calculation of the overlap integral between two B-spline functions |
| Cpoly_exp_function | \( r^{l}\exp[ar^{2}] \) |
| Cpower_function | \( r^{l} \) |
| Cradial_function | A complicated radial function |
| Cradial_function_buff | A 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 |
| ▼Ngeneral_quadrature | |
| Cbound_user_function | This 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 |
| Cuser_function_interface | |
| ▼Ngto_routines_gbl | This module contains elementary routines which are used for evaluation of GTO-only integrals |
| Cboys_function_obj | This 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 |
| ▼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 |
| Cintegral_options_obj | |
| Cintegral_storage_obj | This 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 |
| ▼Nmpi_gbl | MPI library interfaces |
| Cmpi_mod_allgather | |
| Cmpi_mod_allgatherv_in_place | |
| Cmpi_mod_bcast | |
| Cmpi_mod_file_read_cfp | |
| Cmpi_mod_file_set_view | |
| Cmpi_mod_file_write | |
| Cmpi_mod_gatherv | |
| Cmpi_mod_isend | |
| Cmpi_mod_recv | |
| Cmpi_mod_recv_dynamic | |
| Cmpi_mod_rotate_arrays_around_ring | |
| Cmpi_mod_rotate_cfp_arrays_around_ring | |
| Cmpi_mod_scan_sum | |
| Cmpi_mod_send | |
| Cmpi_mod_send_dynamic | |
| Cmpi_reduce_inplace_sum_cfp | |
| Cmpi_reduce_sum | |
| Cmpi_reduceall_inplace_sum_cfp | |
| Cmpi_reduceall_max | |
| Cmpi_reduceall_min | |
| Cmpi_reduceall_sum_cfp | |
| CMPIBlockArray | Convenience MPI type wrapper with garbage collection |
| Cnaive_mpi_reduce_inplace_sum | |
| ▼Nmpi_memory_gbl | Local and shared memory allocation and deallocation routines |
| Cmpi_memory_allocate_integer | |
| Cmpi_memory_allocate_integer_2dim | |
| Cmpi_memory_allocate_real | |
| Cmpi_memory_allocate_real_2dim | |
| Cmpi_memory_deallocate_integer | |
| Cmpi_memory_deallocate_integer_2dim | |
| Cmpi_memory_deallocate_real | |
| Cmpi_memory_deallocate_real_2dim | |
| ▼Nprecisn_gbl | |
| Cf1mach | This 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 |
| ▼Nspecial_functions_gbl | |
| Ccfp_9gmic | |
| Ccfp_9gmit | |
| Ccfp_9lgic | |
| Ccfp_9lgit | |
| Ccfp_9lgmc | |
| Ccfp_asyik | |
| Ccfp_asyjy | |
| Ccfp_besi | |
| Ccfp_besj | |
| Ccfp_binom | |
| Ccfp_csevl | |
| Ccfp_eval_poly_horner | |
| Ccfp_gamic | |
| Ccfp_gamlm | |
| Ccfp_gamma_fun | |
| Ccfp_gamma_slatec | |
| Ccfp_initds | |
| Ccfp_jairy | |
| Ccfp_lgams | |
| Ccfp_lngam | |
| Ccfp_lnrel | |
| ▼Nvnl_module | |
| Cvnl_integrand | |
| Carray_2d | 2D array of reals |
| Cintegral_data | Contains 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 |
1.8.20