
DMRG¶
Performs a DMRG computation * *
General¶
DMRG_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_CASPT2¶
Whether to calculate the DMRG-CASPT2 energy after the DMRGSCF calculations are done.
- Type: boolean
- Default: false
DMRG_CASPT2_ORB¶
Whether to calculate the DMRG-CASPT2 energy after the DMRGSCF calculations are done.
- Type: string
- Possible Values: PSEUDOCANONICAL, ACTIVE
- Default: PSEUDOCANONICAL
DMRG_CHKPT¶
Whether or not to create intermediary MPS checkpoints
- Type: boolean
- Default: false
DMRG_DENSITY_AO¶
Print out the density matrix in the AO basis
- Type: boolean
- Default: false
DMRG_DIIS_BRANCH¶
When the update norm is smaller than this value DIIS starts.
- Type: double
- Default: 1e-2
DMRG_DO_DIIS¶
Whether or not to use DIIS for DMRG.
- Type: boolean
- Default: false
DMRG_DVDSON_RTOL¶
The residual tolerances for the Davidson diagonalization during DMRG instructions
- Type: array
- Default: No Default
DMRG_D_CONVERGENCE¶
The density RMS convergence to stop an instruction during successive DMRG instructions
- Type: conv double
- Default: 1.e-6
DMRG_E_CONVERGENCE¶
The energy convergence to stop an instruction during successive DMRG instructions
- Type: array
- Default: No Default
DMRG_IMAG_SHIFT¶
CASPT2 Imaginary shift
- Type: double
- Default: 0.0
DMRG_LOC_RANDOM¶
Whether to start the active space localization process from a random unitary or the unit matrix.
- Type: boolean
- Default: true
DMRG_MAXSWEEPS¶
The maximum number of sweeps to stop an instruction during successive DMRG instructions
- Type: array
- Default: No Default
DMRG_MAX_ITER¶
Maximum number of DMRG iterations
- Type: integer
- Default: 100
DMRG_MOLDEN¶
DMRG-CI or converged DMRG-SCF orbitals in molden format
- Type: boolean
- Default: false
DMRG_NOISEPREFACTORS¶
The noiseprefactors for successive DMRG instructions
- Type: array
- Default: No Default
DMRG_PRINT_CORR¶
Whether or not to print the correlation functions after the DMRG calculation
- Type: boolean
- Default: false
DMRG_STATES¶
The number of reduced renormalized basis states to be retained during successive DMRG instructions
- Type: array
- Default: No Default
DMRG_STATE_AVG¶
Whether or not to use state-averaging for roots >=2 with DMRG-SCF.
- Type: boolean
- Default: true
DMRG_STORE_DIIS¶
Whether or not to store the DIIS checkpoint on disk (convenient for restarting).
- Type: boolean
- Default: true
DMRG_STORE_UNIT¶
Whether or not to store the unitary on disk (convenient for restarting).
- Type: boolean
- Default: true
DMRG_WHICH_ROOT¶
Which root is targeted: 1 means ground state, 2 first excited state, etc.
- Type: integer
- Default: 1
WFN_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/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