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

PRINT

Keyword descriptions

PROPAGATE_REF: logical = F 

Lone keyword: T

Usage: PROPAGATE_REF .TRUE.

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. [Edit on GitHub]

REFERENCE_TYPE: enum = SCF 

Usage: REFERENCE_TYPE SCF

Valid values:

SCF The reference MO is from an SCF calculation.
XAS_TDP The reference MO is from an XAS_TDP analysis.

Mentions: ⭐Real-Time Propagation and Ehrenfest MD

Type of the reference MO file provided in REF_MO_FILE_NAME. [Edit on GitHub]

REF_ADD_LUMO: integer = 0 

Usage: REF_ADD_LUMO 10

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. [Edit on GitHub]

REF_MO_FILE_NAME: string = DEFAULT 

Usage: REF_MO_FILE_NAME

Name of the wavefunction file to read the reference MO from. For instance, a restart wfn file from SCF calculation or an excited state from XAS_TDP calculation. 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. Currently, this file SHALL have the same number of spin as the propagated one (eventhough you use only the first spin from this reference). [Edit on GitHub]

REF_MO_INDEX: integer = 1 

Usage: MO_REF_INDEX 1 2

Mentions: ⭐Real-Time Propagation and Ehrenfest MD

Indexes of the reference MO read from the .wfn reference file (see REF_MO_FILE_NAME). Use this keyword if REFERENCE_TYPE=SCF. Set to -1 to project on all the MO available. One file will be generated per index defined. [Edit on GitHub]

REF_MO_SPIN: integer = 1 

Usage: REF_MO_SPIN 1

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. [Edit on GitHub]

SUM_ON_ALL_REF: logical = F 

Lone keyword: T

Usage: SUM_ON_ALL_REF .TRUE.

Mentions: ⭐Real-Time Propagation and Ehrenfest MD

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. [Edit on GitHub]

SUM_ON_ALL_TD: logical = F 

Lone keyword: T

Usage: SUM_ON_ALL_TD .TRUE.

Mentions: ⭐Real-Time Propagation and Ehrenfest MD

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. [Edit on GitHub]

TD_MO_INDEX: integer = 1 

Usage: MO_TD_INDEX 1 2

Mentions: ⭐Real-Time Propagation and Ehrenfest MD

Indexes of the time dependent MOs to project on the reference MOs. Set to -1 to project on all the TD MOs. [Edit on GitHub]

TD_MO_SPIN: integer = 1 

Usage: MO_TD_SPIN 1

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. [Edit on GitHub]