|
subroutine, public | pao_methods::pao_init_kinds (pao, qs_env) |
| Initialize qs kinds. More...
|
|
subroutine, public | pao_methods::pao_print_atom_info (pao) |
| Prints a one line summary for each atom. More...
|
|
subroutine, public | pao_methods::pao_build_orthogonalizer (pao, qs_env) |
| Constructs matrix_N and its inverse. More...
|
|
subroutine, public | pao_methods::pao_build_selector (pao, qs_env) |
| Build rectangular matrix to converert between primary and PAO basis. More...
|
|
subroutine, public | pao_methods::pao_build_diag_distribution (pao, qs_env) |
| Creates new DBCSR distribution which spreads diagonal blocks evenly across ranks. More...
|
|
subroutine, public | pao_methods::pao_build_matrix_x (pao, qs_env) |
| Creates the matrix_X. More...
|
|
subroutine, public | pao_methods::pao_build_core_hamiltonian (pao, qs_env) |
| Creates the matrix_H0 which contains the core hamiltonian. More...
|
|
subroutine, public | pao_methods::pao_test_convergence (pao, ls_scf_env, new_energy, is_converged) |
| Test whether the PAO optimization has reached convergence. More...
|
|
subroutine, public | pao_methods::pao_calc_energy (pao, qs_env, ls_scf_env, energy) |
| Calculate the pao energy. More...
|
|
subroutine, public | pao_methods::pao_check_trace_ps (ls_scf_env) |
| Ensure that the number of electrons is correct. More...
|
|
subroutine, public | pao_methods::pao_check_grad (pao, qs_env, ls_scf_env) |
| Debugging routine for checking the analytic gradient. More...
|
|
subroutine, public | pao_methods::pao_store_p (qs_env, ls_scf_env) |
| Stores density matrix as initial guess for next SCF optimization. More...
|
|
subroutine, public | pao_methods::pao_guess_initial_p (pao, qs_env, ls_scf_env) |
| Provide an initial guess for the density matrix. More...
|
|
subroutine, public | pao_methods::pao_add_forces (qs_env, ls_scf_env) |
| Calculate the forces contributed by PAO. More...
|
|