(git:ccc2433)
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#include "./base/base_uses.f90"
Go to the source code of this file.
Modules | |
module | semi_empirical_par_utils |
Utilities to post-process semi-empirical parameters. | |
Functions/Subroutines | |
subroutine, public | semi_empirical_par_utils::valence_electrons (sep, extended_basis_set) |
Gives back the number of valence electrons for element z and also the number of atomic orbitals for that specific element. More... | |
integer function, public | semi_empirical_par_utils::get_se_basis (sep, l) |
Gives back the number of basis function for each l. More... | |
subroutine, public | semi_empirical_par_utils::convert_param_to_cp2k (sep) |
Converts parameter units to internal. More... | |
subroutine, public | semi_empirical_par_utils::calpar (z, sep) |
Calculates missing parameters. More... | |
subroutine, public | semi_empirical_par_utils::setup_1c_2el_int (sep) |
Fills the 1 center 2 electron integrals for the construction of the one-electron fock matrix. More... | |