GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis
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ep_bsgq8() :
quadrature_module_gbl
ep_bssgq8() :
quadrature_module_gbl
ep_eval_BB_density() :
bto_gto_test_routines_mod
ep_eval_BG_density() :
bto_gto_test_routines_mod
ep_eval_radial_free_bspline() :
bto_gto_integrals_mod
ep_trapzd() :
quadrature_module_gbl
eri() :
cgto_hgp_gbl
eri_shell() :
cgto_hgp_gbl
eri_shell_sph() :
eri_sph_coord_gbl
eri_sph() :
eri_sph_coord_gbl
eri_sph_coord_final() :
eri_sph_coord_gbl
eri_tail() :
gto_routines_gbl
eri_tail_shell() :
gto_routines_gbl
et_xsys() :
cgto_hgp_gbl
et_xsys_micro() :
cgto_hgp_gbl
et_xsys_micro_X_dir() :
cgto_hgp_gbl
et_xsys_micro_Y_dir() :
cgto_hgp_gbl
et_xsys_micro_Z_dir() :
cgto_hgp_gbl
EVAL_AMPLITUDES() :
ukrmol_interface_gbl
eval_BTO_CGTO_Y_lm() :
cgto_pw_expansions_gbl
eval_BTO_shell() :
basis_data_generic_gbl
eval_cgto() :
gto_routines_gbl
eval_CGTO_pair_radial_grid() :
cgto_pw_expansions_gbl
eval_CGTO_radial_grid() :
cgto_pw_expansions_gbl
eval_CGTO_shell() :
basis_data_generic_gbl
eval_coulomb_integrals() :
cgto_pw_expansions_gbl
eval_exponential_grid() :
cgto_pw_expansions_gbl
eval_orbital() :
molecular_basis_gbl
eval_radial_GG_BB() :
cgto_pw_expansions_gbl
eval_regular_grid() :
cgto_pw_expansions_gbl
eval_vnl() :
vnl_module
eval_Xlm_on_lebedev_grid() :
cgto_pw_expansions_gbl
eval_Xlm_x_cgto_surface() :
bto_gto_integrals_mod
eval_Xlm_x_pair_cgto_surface() :
cgto_pw_expansions_gbl
eval_Y_l_BTO_BTO() :
cgto_pw_expansions_gbl
expand_pw_in_bsplines() :
cgto_pw_expansions_gbl
extract_non_zero_cf() :
molecular_basis_gbl
extract_orb_data() :
molecular_basis_gbl
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