| 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
|