pao_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_methods
	Methods used by pao_main.F.

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