CDTK.Dynamics.MolcasInterfaceSH module

CDTK.Dynamics.MolcasInterfaceSH.getAOCoeff_mld(QOUT, NOCC, state_current)

Return coefficients of atomic orbitals for the molecular orbital of current electronic state [NOCC - state_current]. Koopmans theorem.

molecular orbitals from [molcas.scf.molden]

CDTK.Dynamics.MolcasInterfaceSH.getAO_Coeff(QOUT, NOCC, state_current)

Return coefficients of atomic orbitals for the molecular orbital of current electronic state [NOCC - state_current]. Koopmans theorem.

CDTK.Dynamics.MolcasInterfaceSH.getAO_NOCC(QOUT)

Return the number of occupied orbitals

CDTK.Dynamics.MolcasInterfaceSH.getCASSCF_AnalyticalGrad(QOUT)

Get Analytical gradients for a given ROOT from Molcas output file

CDTK.Dynamics.MolcasInterfaceSH.getCASSCF_AnalyticalGradMultElecS(QOUT, nstates_g)

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.MolcasInterfaceSH.getCASSCF_Cplmat(QOUT, DT, phase_track, **opts)

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

optional arguments: - nstates: number of electronic states

default = 1

CDTK.Dynamics.MolcasInterfaceSH.getCASSCF_Energy(QOUT)

Get HF and CASSCF orbital energies from a Molcas output file

CDTK.Dynamics.MolcasInterfaceSH.getHFKoopmans_Cplmat(QOUT, DT, phase_track, idx_block_init, **opts)

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.MolcasInterfaceSH.getHFKoopmans_Energy(QOUT)

Get HF and orbital energies from a Molcas output file

CDTK.Dynamics.MolcasInterfaceSH.getHFKoopmans_Gradient(QOUT, nstates_g)

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.MolcasInterfaceSH.getKoopmans_Energy(QOUT)

Get HF and orbital energies from a Molcas output file

CDTK.Dynamics.MolcasInterfaceSH.getTAS_DipEn(QOUT, core_shell)

Return the matrix element for transition dipoles and transition energies

Input:

• QOUT: Molcas output of transition dipoles and energies

• core_shell: the electronic states for certain core shell

Output:

-DipEn: pairs of transition dipoles and energies

CDTK.Dynamics.MolcasInterfaceSH.load_input(a_fname, **opts)

Return contents of a Molcas input file

CDTK.Dynamics.MolcasInterfaceSH.runMolcasAOCoeff(X_au, state_current, **opts)

Return the coefficients of atomic orbitals for the molecular orbital of current electronic state

Input:

• X_au: 3N array, molecular coordinates in bohr

• state_current: current electronic state

CDTK.Dynamics.MolcasInterfaceSH.runMolcasCplmat(X_au_T, X_au_TpDT, DT, phase_track, **opts)

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

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

CDTK.Dynamics.MolcasInterfaceSH.runMolcasEnergy(X_au, **opts)

Return the energy of the given 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.MolcasInterfaceSH.runMolcasGradient(X_au, **opts)

Return the energy gradient of given molecule

Run Molcas for given molecular coordinates.

ROOT_g in the input file serves to designate certain electronic state requiring analytical gradient

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

• clean: whether to clean the Molcas working directory

  default = False

CDTK.Dynamics.MolcasInterfaceSH.runMolcasGradientMultElecS(X_au, **opts)

Return the 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.

ROOT_g in the input file serves to designate certain electronic state requiring analytical gradient

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

CDTK.Dynamics.MolcasInterfaceSH.runMolcasHFKoopmansAOCoeff(X_au, state_current, **opts)

Return the coefficients of atomic orbitals for the molecular orbital of current electronic state

Input:

• X_au: 3N array, molecular coordinates in bohr

• state_current: current electronic state

CDTK.Dynamics.MolcasInterfaceSH.runMolcasHFKoopmansCplmat(X_au_T, X_au_TpDT, DT, phase_track, state_block, **opts)

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.MolcasInterfaceSH.runMolcasHFKoopmansCplmatAlter(X_au_T, X_au_TpDT, DT, phase_track, state_block, **opts)

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.MolcasInterfaceSH.runMolcasHFKoopmansEnergy(X_au, **opts)

Return the Koopmans energy of the given 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.MolcasInterfaceSH.runMolcasHFKoopmansGradient(X_au, **opts)

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

CDTK.Dynamics.MolcasInterfaceSH.runMolcasKoopmansEnergy(X_au, **opts)

Return the Koopmans energy of the given 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.MolcasInterfaceSH.runMolcasTASpectra(X_au, current_state, **opts)

Return the matrix element for transition dipoles and transition energies

Run Molcas for given molecular coordinates

Input:

• X_au: 3N array, molecular coordinates

• current_state: current electronic state

Output: DipEn - pairs of [transition dipole. transition energy]

optional arguments:

• unit: Unit of coordinates

  default: Bohr option : Angstrom

• is_init: whether to be the initial classical step

  default: False