PROJECTION_MO
Section can be repeated.
Projects the Time Dependent (TD) MO coefficients to reference ones. You can define several sections like this to project the TD-MOs on different reference MOs. Note that each section projects from one spin of the TD MOs (TD_MO_INDEX) to one spin of the reference MOs (REF_MO_INDEX). [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- PROPAGATE_REF
Type: logical
Default: F
Lone keyword: T
Usage: PROPAGATE_REF .TRUE.Description: In the case of Ehrenfest dynamics, the atomic basis set is evolving with time. The reference MO can either be understood as a spatial-dependent wave-function which is time-independent or to be ‘attached’ with respect to the nuclei position, and thus evolve in space as the nuclei move. For the first case, set this variable to TRUE. Note that in this case, you shall have enough atomic orbital across the whole space to describe this MO as the nuclei will move and may leave the space where the MO is defined. For the second case, set to FALSE (default). Note that in this case, if the nuclei undergo dramatic changes (dissociation for instance) then this definition may make no longer sense.
- REF_ADD_LUMO
Type: integer
Default: 0
Usage: REF_ADD_LUMO 10Description: If the reference MOs include more empty states that are not propagated, using this keyword it is possible to read them as well and thus compute the corresponding projection.
- REF_MO_FILE_NAME
Type: string
Default: DEFAULT
Usage: REF_MO_FILE_NAMEDescription: Name of the wavefunction file to read the reference MO from. If no file is specified, the default is to use DFT%WFN_RESTART_FILE_NAME. Currently, a RTP restart file (.rtpwfn) cannot be used as reference. It is important that the number of spin channels of the reference matches the type of propagation calculation you are performing (1 for restricted KS, and 2 for UKS/LSD.
- REF_MO_INDEX
Type: integer[ ]
Default: 1
Usage: REF_MO_INDEX 1 2Description: Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). Set to -1 to project on all the MO available. One file will be generated per index defined.
Mentions: ⭐Real-Time Propagation and Ehrenfest MD
- REF_MO_SPIN
Type: integer
Default: 1
Usage: REF_MO_SPIN 1Description: Spin of the reference MOs to consider. 1 for ALPHA and 2 for BETA spin respectively. If the reference MO is spin independent this key is not used.
- SUM_ON_ALL_REF
Type: logical
Default: F
Lone keyword: T
Usage: SUM_ON_ALL_REF .TRUE.Description: Set to .TRUE. in order to sum all the projections done over the required MO_REF_INDEX for each TD MOs. Only one file will be generated containing the results for every MO_TD_INDEX.
Mentions: ⭐Real-Time Propagation and Ehrenfest MD
- SUM_ON_ALL_TD
Type: logical
Default: F
Lone keyword: T
Usage: SUM_ON_ALL_TD .TRUE.Description: Set to .TRUE. in order to sum the projection done over all on TD MOs on the required MO_REF_INDEX. One file per MO_REF_INDEX will be generated. Combining SUM_ON_ALL_TD and SUM_ON_ALL_REF lead to one file one projection: the population of all the defined TD_MO_INDEX over the reference MO_REF_INDEX per time step required.
Mentions: ⭐Real-Time Propagation and Ehrenfest MD
- TD_MO_INDEX
Type: integer[ ]
Default: 1
Usage: TD_MO_INDEX 1 2Description: Indexes of the time dependent MOs to project on the reference MOs. Set to -1 to project on all the TD MOs.
Mentions: ⭐Real-Time Propagation and Ehrenfest MD
- TD_MO_SPIN
Type: integer
Default: 1
Usage: TD_MO_SPIN 1Description: Spin of the TD MOs to consider. 1 for ALPHA spin, 2 for BETA spin. If the TD calculation is spin independent this key is not used.