| This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| __CONTROL_VAL |
|
|
|
| hidden parameter that controls storage, printing,... of the print_key
|
| This optional keyword expects an integer. Default value: 8
|
| CORE_HAMILTONIAN |
|
|
|
| If the printkey is activated controls the printing of the hamiltonian matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| DENSITY |
|
|
|
| If the printkey is activated controls the printing of the density (P) matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| KINETIC_ENERGY |
|
|
|
| If the printkey is activated controls the printing of the kinetic energy matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| KOHN_SHAM_MATRIX |
|
|
|
| If the printkey is activated controls the printing of the kohn-sham matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| ORTHO |
|
|
|
| If the printkey is activated controls the printing of the orthogonalization matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| OVERLAP |
|
|
|
| If the printkey is activated controls the printing of the overlap matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| FERMI_CONTACT |
|
|
|
| If the printkey is activated controls the printing of the Fermi contact matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| PSO |
|
|
|
| If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| EFG |
|
|
|
| If the printkey is activated controls the printing of the electric field gradient matrices
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| POTENTIAL_ENERGY |
|
|
|
| If the printkey is activated controls the printing of the potential energy matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| OCE_HARD |
|
|
|
| If the printkey is activated controls the printing of the OCE HARD matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| OCE_SOFT |
|
|
|
| If the printkey is activated controls the printing of the OCE SOFT matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| W_MATRIX |
|
|
|
| If the printkey is activated controls the printing of the w matrix
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| DERIVATIVES |
|
|
|
| If the printkey is activated controls the printing of derivatives (for the matrixes that support this)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|