CDTK.Dynamics.MINTF_ScfOrb module
- CDTK.Dynamics.MINTF_ScfOrb.getAO_Coeff(QOUT, NOCC, orbital_current)[source]
Return coefficients of atomic orbitals for the molecular orbital of current electronic state [NOCC - state_current]. Koopmans theorem.
- CDTK.Dynamics.MINTF_ScfOrb.getHFKoopmans_Cplmat(QOUT, DT, phase_track, idx_block_init, **opts)[source]
Return the non-adiabatic coupling matrix at T+DT/2 calculated from overlap of wavefunctions at T and T+DT
Input: - QOUT: Molcas output of wavefunction overlap calculation - DT: Classical time-step - phase_track: track of electronic wavefunction phase - idx_block_init: the initial state of the block
optional arguments: - nstates_block: number of electronic states in the block
default = 2
- nstates: number of electronic states
default = 1
- CDTK.Dynamics.MINTF_ScfOrb.getHFKoopmans_Energy(QOUT)[source]
Get HF and orbital energies from a Molcas output file
- CDTK.Dynamics.MINTF_ScfOrb.getHFKoopmans_Gradient(QOUT, nstates_g)[source]
Get analytical gradients for a given ROOT from Molcas output file
For the case of simultaneous computation of [gradient]s for [mult]i-[elec]tronic [s]tates.
- Input:
- nstates_g - number of electronic states requiring gradient
default = 1
- CDTK.Dynamics.MINTF_ScfOrb.runMolcasHFKoopmansCplmat(X_au_T, X_au_TpDT, DT, phase_track, state_block, **opts)[source]
Return the non-adiabatic coupling matrix of the given molecule
Run Molcas for given molecular coordinates.
- Input:
X_au_T: 3N array, molecular coordinates in bohr at T
X_au_TpDT: 3N array, molecular coordinates in bohr at T+DT
DT: Classical time-step
phase_track: track of electronic wavefunction phase
state_block: block of states to be considered for overlap
Output: VD - The non-adiabatic coupling matrix
optional arguments: - unit: Unit of coordinates
default: Bohr option : Angstrom
- nstates: number of electronic states
default = 1
is_init: whether to be the initializing classical step for wavefunction overlap calculation of non-adiabatic coupling
default: False
is_reinit: whether to be the re-initializing classical step for wavefunction overlap calculation of non-adiabatic coupling applied for Hartree-Fock-Koopmans method
default: False
- CDTK.Dynamics.MINTF_ScfOrb.runMolcasHFKoopmansEnergy(X_au, **opts)[source]
Return the Koopmans energy of the given molecule Loading an excess electron to the neutral molecule
Run Molcas for given molecular coordinates.
- Input:
X_au: 3N array, molecular coordinates in bohr
- Output: if state == 0, EHF (Hartree Fock)
if state == 1, ECAS …
optional arguments: - unit: Unit of coordinates
default: Bohr option : Angstrom
- CDTK.Dynamics.MINTF_ScfOrb.runMolcasHFKoopmansGradient(X_au, **opts)[source]
Return the Hartree-Fock-Koopmans energy gradient of given molecule
Run Molcas for given molecular coordinates.
For the case of simultaneous computation of [gradient]s for [mult]i-[elec]tronic [s]tates.
- Input:
X_au: 3N array, molecular coordinates in bohr
- Output:
GCAS: The analytical gradient
optional arguments: - unit: Unit of coordinates
default: Bohr option : Angstrom
- nstates_g: number of electronic states requiring gradient
default = 1
- state_g: the certain electronic state(s) requiring gradient
default = None