GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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Data Type Index
A | B | C | D | E | F | G | I | M | N | O | P | R | S | T | U | V | W
A
append_array (utils_gbl)
array_2d
atomic_orbital_basis_obj (atomic_basis_gbl)
B
basis_data_generic_obj (basis_data_generic_gbl)
BB_density_obj (bto_gto_test_routines_mod)
BB_legendre_integrand (function_integration_gbl)
BB_shell_integrals_obj (BB_shell_mixed_integrals_gbl)
bessel_fn (function_integration_gbl)
BG_density_obj (bto_gto_test_routines_mod)
bound_user_function (general_quadrature)
boys_function_obj (gto_routines_gbl)
bspl_prod_pow (function_integration_gbl)
bspline_grid_obj (bspline_grid_gbl)
BTO_shell_data_obj (basis_data_generic_gbl)
bvalu (bspline_base_gbl)
C
cfp_9gmic (special_functions_gbl)
cfp_9gmit (special_functions_gbl)
cfp_9lgic (special_functions_gbl)
cfp_9lgit (special_functions_gbl)
cfp_9lgmc (special_functions_gbl)
cfp_besi (special_functions_gbl)
cfp_besj (special_functions_gbl)
cfp_binom (special_functions_gbl)
cfp_csevl (special_functions_gbl)
cfp_eval_poly_horner (special_functions_gbl)
cfp_gamic (special_functions_gbl)
cfp_gamlm (special_functions_gbl)
cfp_gamma_fun (special_functions_gbl)
cfp_gamma_slatec (special_functions_gbl)
cfp_initds (special_functions_gbl)
cfp_lgams (special_functions_gbl)
cfp_lngam (special_functions_gbl)
cfp_lnrel (special_functions_gbl)
cfp_sort_float_int_1d (sort_gbl)
CGTO_shell_data_obj (basis_data_generic_gbl)
CGTO_shell_pair_pw_expansion_obj (cgto_pw_expansions_gbl)
CGTO_shell_pw_expansion_obj (cgto_pw_expansions_gbl)
check_intf (basis_data_generic_gbl)
couplings_type (coupling_obj_gbl)
D
darray_1d (common_obj_gbl)
darray_2d (common_obj_gbl)
data_file_obj (data_file_gbl)
data_header_obj (data_file_gbl)
E
ecp
ecp_obj (common_obj_gbl)
F
f1mach (precisn_gbl)
file_mapping (file_mapping_gbl)
fn2d_eval_interface (general_quadrature_gbl)
function_1d (general_quadrature_gbl)
function_1d_many (general_quadrature_gbl)
function_2d (general_quadrature_gbl)
G
geometry_obj (symmetry_gbl)
GG_density_obj (bto_gto_test_routines_mod)
GG_shell_integrals_obj (GG_shell_mixed_integrals_gbl)
grid_r1_r2_obj (grid_gbl)
I
iarray_1d (common_obj_gbl)
init_bdg_intf (basis_data_generic_gbl)
integral_data
integral_options_obj (integral_storage_gbl)
integral_storage_obj (integral_storage_gbl)
intrv (bspline_base_gbl)
M
map_file_window (file_mapping_gbl)
molden_input_obj (molden_gbl)
molecular_orbital_basis_obj (molecular_basis_gbl)
mpi_memory_allocate_integer (mpi_memory_gbl)
mpi_memory_allocate_integer_2dim (mpi_memory_gbl)
mpi_memory_allocate_real (mpi_memory_gbl)
mpi_memory_allocate_real_2dim (mpi_memory_gbl)
mpi_memory_deallocate_integer (mpi_memory_gbl)
mpi_memory_deallocate_integer_2dim (mpi_memory_gbl)
mpi_memory_deallocate_real (mpi_memory_gbl)
mpi_memory_deallocate_real_2dim (mpi_memory_gbl)
mpi_mod_allgather (mpi_gbl)
mpi_mod_allgatherv_in_place (mpi_gbl)
mpi_mod_bcast (mpi_gbl)
mpi_mod_file_read_cfp (mpi_gbl)
mpi_mod_file_set_view (mpi_gbl)
mpi_mod_file_write (mpi_gbl)
mpi_mod_gatherv (mpi_gbl)
mpi_mod_isend (mpi_gbl)
mpi_mod_recv (mpi_gbl)
mpi_mod_recv_dynamic (mpi_gbl)
mpi_mod_rotate_arrays_around_ring (mpi_gbl)
mpi_mod_rotate_cfp_arrays_around_ring (mpi_gbl)
mpi_mod_scan_sum (mpi_gbl)
mpi_mod_send (mpi_gbl)
mpi_mod_send_dynamic (mpi_gbl)
mpi_reduce_inplace_sum_cfp (mpi_gbl)
mpi_reduce_sum (mpi_gbl)
mpi_reduceall_inplace_sum_cfp (mpi_gbl)
mpi_reduceall_max (mpi_gbl)
mpi_reduceall_min (mpi_gbl)
mpi_reduceall_sum_cfp (mpi_gbl)
MPIBlockArray (mpi_gbl)
N
naive_mpi_reduce_inplace_sum (mpi_gbl)
nucleus_type (common_obj_gbl)
O
orbital_data_obj (basis_data_generic_gbl)
P
p2d_array_obj (parallel_arrays_gbl)
poly_exp_function (function_integration_gbl)
power_function (function_integration_gbl)
pw_expansion_obj (cgto_pw_expansions_gbl)
R
radial_function (function_integration_gbl)
radial_function_buff (function_integration_gbl)
real_harmonics_obj (special_functions_gbl)
reorder_and_index_2el (gto_routines_gbl)
reserve_space (utils_gbl)
resize_array (common_obj_gbl)
S
shell_data_obj (basis_data_generic_gbl)
sort_int_1d (sort_gbl)
sparse_block_storage_obj (sparse_block_storage_gbl)
syev (blas_lapack_gbl)
syevr (blas_lapack_gbl)
sym_ortho_io (molecular_basis_gbl)
symmetry_obj (symmetry_gbl)
T
trsm (blas_lapack_gbl)
U
unmap_file_window (file_mapping_gbl)
user_function_interface (general_quadrature)
V
vnl_integrand (vnl_module)
W
wp_user_function_interface (general_quadrature_gbl)
wp_user_function_interface_many (general_quadrature_gbl)