GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis
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Functions/Subroutines | |
subroutine, public | calc_2el_integral_BB_GG (density_1, density_2, max_l_legendre, integral) |
subroutine, public | calc_2el_integral_BG_BG (density_1, density_2, max_l_legendre, integral) |
subroutine, public | calc_2el_integral_BG_GG (density_1, density_2, max_l_legendre, integral) |
subroutine | init_GG_density (this, max_l_pw) |
real(ep1) function | ep_eval_BB_density (data, x) |
real(ep1) function | ep_eval_BG_density (data, x) |
subroutine, public bto_gto_test_routines_mod::calc_2el_integral_BB_GG | ( | class(bb_density_obj), target | density_1, |
class(gg_density_obj), target | density_2, | ||
integer, intent(in) | max_l_legendre, | ||
real(kind=cfp), intent(out) | integral | ||
) |
subroutine, public bto_gto_test_routines_mod::calc_2el_integral_BG_BG | ( | class(bg_density_obj), target | density_1, |
class(bg_density_obj), target | density_2, | ||
integer, intent(in) | max_l_legendre, | ||
real(kind=cfp), intent(out) | integral | ||
) |
subroutine, public bto_gto_test_routines_mod::calc_2el_integral_BG_GG | ( | class(gg_density_obj), target | density_1, |
class(bg_density_obj), target | density_2, | ||
integer, intent(in) | max_l_legendre, | ||
real(kind=cfp), intent(out) | integral | ||
) |
real(ep1) function bto_gto_test_routines_mod::ep_eval_BB_density | ( | class(bb_density_obj) | data, |
real(kind=ep1), intent(in) | x | ||
) |
real(ep1) function bto_gto_test_routines_mod::ep_eval_BG_density | ( | class(bg_density_obj) | data, |
real(kind=ep1), intent(in) | x | ||
) |
subroutine bto_gto_test_routines_mod::init_GG_density | ( | class(gg_density_obj) | this, |
integer, intent(in) | max_l_pw | ||
) |