DMRG

Performs a DMRG computation through calls to Wouters’s CheMPS2 library.

General

DMRG_CASPT2_CALC

Do calculate the DMRG-CASPT2 energy after the DMRGSCF calculations are done?

DMRG_CASPT2_IMAG

CASPT2 Imaginary shift

  • Type: double

  • Default: 0.0

DMRG_CASPT2_IPEA

CASPT2 IPEA shift

  • Type: double

  • Default: 0.0

DMRG_CASPT2_ORBS

Whether to calculate the DMRG-CASPT2 energy after the DMRGSCF calculations are done.

  • Type: string

  • Possible Values: PSEUDOCANONICAL, ACTIVE

  • Default: PSEUDOCANONICAL

DMRG_DIIS

Whether or not to use DIIS for DMRG.

DMRG_DIIS_WRITE

Whether or not to store the DIIS checkpoint on disk (convenient for restarting).

DMRG_EXCITATION

Which root is targeted: 0 means ground state, 1 first excited state, etc.

  • Type: integer

  • Default: 0

DMRG_IRREP

The DMRG wavefunction irrep uses the same conventions as PSI4. How convenient :-). Just to avoid confusion, it’s copied here. It can also be found on http://sebwouters.github.io/CheMPS2/doxygen/classCheMPS2_1_1Irreps.html . Symmetry Conventions Irrep Number & Name Group Number & Name 0 1 2 3 4 5 6 7 0: c1 A 1: ci Ag Au 2: c2 A B 3: cs A’ A’’ 4: d2 A B1 B2 B3 5: c2v A1 A2 B1 B2 6: c2h Ag Bg Au Bu 7: d2h Ag B1g B2g B3g Au B1u B2u B3u

  • Type: integer

  • Default: -1

DMRG_LOCAL_INIT

Whether to start the active space localization process from a random unitary matrix instead of a unit matrix.

DMRG_MOLDEN_WRITE

DMRG-CI or converged DMRG-SCF orbitals in molden format

DMRG_MPS_WRITE

Whether or not to create intermediary MPS checkpoints

DMRG_MULTIPLICITY

The DMRG wavefunction multiplicity in the form (2S+1)

  • Type: integer

  • Default: -1

DMRG_OPDM_AO_PRINT

Print out the density matrix in the AO basis

DMRG_PRINT_CORR

Whether or not to print the correlation functions after the DMRG calculation

DMRG_SCF_ACTIVE_SPACE

Which active space to use for DMRG calculations: –> input with SCF rotations (INPUT); –> natural orbitals (NO); –> localized and ordered orbitals (LOC)

  • Type: string

  • Possible Values: INPUT, NO, LOC

  • Default: INPUT

DMRG_SCF_DIIS_THR

When the update norm is smaller than this value DIIS starts.

  • Type: double

  • Default: 1e-2

DMRG_SCF_GRAD_THR

The density RMS convergence to stop an instruction during successive DMRG instructions

  • Type: double

  • Default: 1.e-6

DMRG_SCF_MAX_ITER

Maximum number of DMRG iterations

  • Type: integer

  • Default: 100

DMRG_SCF_STATE_AVG

Whether or not to use state-averaging for roots >=2 with DMRG-SCF.

DMRG_SWEEP_DVDSON_RTOL

The residual tolerances for the Davidson diagonalization during DMRG instructions

  • Type: array

  • Default: No Default

DMRG_SWEEP_ENERGY_CONV

The energy convergence to stop an instruction during successive DMRG instructions

  • Type: array

  • Default: No Default

DMRG_SWEEP_MAX_SWEEPS

The maximum number of sweeps to stop an instruction during successive DMRG instructions

  • Type: array

  • Default: No Default

DMRG_SWEEP_NOISE_PREFAC

The noise prefactors for successive DMRG instructions

  • Type: array

  • Default: No Default

DMRG_SWEEP_STATES

The number of reduced renormalized basis states to be retained during successive DMRG instructions

  • Type: array

  • Default: No Default

DMRG_UNITARY_WRITE

Whether or not to store the unitary on disk (convenient for restarting).