Documentation for module qs_energy_utils

Utility subroutine for qs energy calculation

source: qs_energy_utils.F
Loading...

public Subroutines/Functions:

Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine
Enters the mp2 part of cp2k
Refactoring of qs_energies_scf. Moves computation of properties into separate subroutine

SUBROUTINEqs_energies_compute_matrix_w(qs_env, calc_forces)

Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calc_forces ...

SUBROUTINEqs_energies_mp2(qs_env, calc_forces)

Enters the mp2 part of cp2k

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calc_forces ...

SUBROUTINEqs_energies_properties(qs_env)

Refactoring of qs_energies_scf. Moves computation of properties into separate subroutine

Arguments:
POINTER
:: qs_env ...