List of Forte options#
General options#
ACTIVE_REF_TYPE
Initial guess for active space wave functions
Type: str
Default value: CAS
Allowed values: [‘HF’, ‘CAS’, ‘GAS’, ‘GAS_SINGLE’, ‘CIS’, ‘CID’, ‘CISD’, ‘DOCI’]
ACTIVE_SPACE_SOLVER
Active space solver type
Type: str
Default value:
Allowed values: [‘FCI’, ‘ACI’, ‘ASCI’, ‘PCI’, ‘DETCI’, ‘CAS’, ‘DMRG’]
CALC_TYPE
The type of computation
Type: str
Default value: SS
Allowed values: [‘SS’, ‘SA’, ‘MS’, ‘DWMS’]
CHARGE
The charge of the molecule. If a value is provided it overrides the charge of Psi4.
Type: int
Default value: None
CORRELATION_SOLVER
Dynamical correlation solver type
Type: str
Default value: NONE
Allowed values: [‘DSRG-MRPT2’, ‘THREE-DSRG-MRPT2’, ‘DSRG-MRPT3’, ‘MRDSRG’, ‘SA-MRDSRG’, ‘DSRG_MRPT’, ‘MRDSRG_SO’, ‘SOMRDSRG’]
DERTYPE
Derivative order
Type: str
Default value: NONE
Allowed values: [‘NONE’, ‘FIRST’]
DUMP_ORBITALS
Save orbitals to file if true
Type: bool
Default value: False
D_CONVERGENCE
The density convergence criterion
Type: float
Default value: 1e-06
E_CONVERGENCE
The energy convergence criterion
Type: float
Default value: 1e-09
JOB_TYPE
Specify the job type
Type: str
Default value: NEWDRIVER
Allowed values: [‘NONE’, ‘NEWDRIVER’, ‘MR-DSRG-PT2’, ‘CASSCF’, ‘MCSCF_TWO_STEP’]
MINAO_BASIS
The basis used to define an orbital subspace
Type: str
Default value: STO-3G
MS
Projection of spin onto the z axis
Type: float
Default value: None
MULTIPLICITY
The multiplicity = (2S + 1) of the electronic state. For example, 1 = singlet, 2 = doublet, 3 = triplet, … If a value is provided it overrides the multiplicity of Psi4.
Type: int
Default value: None
NEL
The number of electrons. Used when reading from FCIDUMP files.
Type: int
Default value: None
ORBITAL_TYPE
Type of orbitals to use
Type: str
Default value: CANONICAL
Allowed values: [‘CANONICAL’, ‘LOCAL’, ‘MP2NO’, ‘MRPT2NO’]
Set the print level.
Type: int
Default value: 1
READ_ORBITALS
Read orbitals from file if true
Type: bool
Default value: False
REF_TYPE
The type of reference used by forte if a psi4 wave function is missing
Type: str
Default value: SCF
Allowed values: [‘SCF’, ‘CASSCF’]
ROOT_SYM
The symmetry of the electronic state. (zero based)
Type: int
Default value: None
SCF_TYPE
The integrals used in the SCF calculation
Type: str
Default value: None
SUBSPACE
A list of orbital subspaces
Type: gen_list
Default value: []
SUBSPACE_PI_PLANES
A list of arrays of atoms composing the plane
Type: gen_list
Default value: []
ACI options#
ACI_ADD_AIMED_DEGENERATE
Add degenerate determinants not included in the aimed selection
Type: bool
Default value: True
ACI_APPROXIMATE_RDM
Approximate the RDMs?
Type: bool
Default value: False
ACI_AVERAGE_OFFSET
Offset for state averaging
Type: int
Default value: 0
ACI_CONVERGENCE
ACI Convergence threshold
Type: float
Default value: 1e-09
ACI_LOW_MEM_SCREENING
Use low-memory screening algorithm?
Type: bool
Default value: False
ACI_MAX_MEM
Sets max memory for batching algorithm (MB)
Type: int
Default value: 1000
ACI_NBATCH
Number of batches in screening
Type: int
Default value: 0
ACI_NFROZEN_CORE
Number of orbitals to freeze for core excitations
Type: int
Default value: 0
ACI_NO
Computes ACI natural orbitals?
Type: bool
Default value: False
ACI_NO_THRESHOLD
Threshold for active space prediction
Type: float
Default value: 0.02
ACI_N_AVERAGE
Number of roots to average. When set to zero (default) it averages over all roots
Type: int
Default value: 0
ACI_PQ_FUNCTION
Function of q-space criteria, per root for SA-ACI
Type: str
Default value: AVERAGE
Allowed values: [‘AVERAGE’, ‘MAX’]
ACI_PRESCREEN_THRESHOLD
The SD space prescreening threshold
Type: float
Default value: 1e-12
ACI_PRINT_NO
Print the natural orbitals?
Type: bool
Default value: True
ACI_PRINT_REFS
Print the P space?
Type: bool
Default value: False
ACI_PRINT_WEIGHTS
Print weights for active space prediction?
Type: bool
Default value: False
ACI_REF_RELAX
Do reference relaxation in ACI?
Type: bool
Default value: False
ACI_RELAXED_SPIN
Do spin correlation analysis for relaxed wave function?
Type: bool
Default value: False
ACI_RELAX_SIGMA
Sigma for reference relaxation
Type: float
Default value: 0.01
ACI_ROOTS_PER_CORE
Number of roots to compute per frozen orbital
Type: int
Default value: 1
ACI_SCALE_SIGMA
Scales sigma in batched algorithm
Type: float
Default value: 0.5
ACI_SCREEN_ALG
The screening algorithm to use
Type: str
Default value: AVERAGE
Allowed values: [‘AVERAGE’, ‘SR’, ‘RESTRICTED’, ‘CORE’, ‘BATCH_HASH’, ‘BATCH_VEC’, ‘MULTI_GAS’]
ACI_SPIN_PROJECTION
- Type of spin projection
0 - None 1 - Project initial P spaces at each iteration 2 - Project only after converged PQ space 3 - Do 1 and 2
Type: int
Default value: 0
ACI_SPIN_TOL
Tolerance for S^2 value
Type: float
Default value: 0.02
ACTIVE_GUESS_SIZE
Number of determinants for CI guess
Type: int
Default value: 1000
CORR_LIMIT
Correlation limit for considering if two orbitals are correlated in the post calculation analysis.
Type: float
Default value: -0.01
DIAG_ALGORITHM
The diagonalization method
Type: str
Default value: SPARSE
Allowed values: [‘DYNAMIC’, ‘FULL’, ‘SPARSE’]
FORCE_DIAG_METHOD
Force the diagonalization procedure?
Type: bool
Default value: False
FULL_MRPT2
Compute full PT2 energy?
Type: bool
Default value: False
GAMMA
The threshold for the selection of the Q space
Type: float
Default value: 1.0
N_GUESS_VEC
Number of guess vectors for Sparse CI solver
Type: int
Default value: 10
OCC_ANALYSIS
Doing post calcualtion occupation analysis?
Type: bool
Default value: False
OCC_LIMIT
Occupation limit for considering if an orbital is occupied/unoccupied in the post calculation analysis.
Type: float
Default value: 0.0001
ONE_CYCLE
Doing only one cycle of ACI (FCI) ACI iteration?
Type: bool
Default value: False
PI_ACTIVE_SPACE
Active space type?
Type: bool
Default value: False
PRINT_IAOS
Print IAOs?
Type: bool
Default value: True
SIGMA
The energy selection threshold for the P space
Type: float
Default value: 0.01
SPIN_ANALYSIS
Do spin correlation analysis?
Type: bool
Default value: False
SPIN_BASIS
Basis for spin analysis
Type: str
Default value: LOCAL
Allowed values: [‘LOCAL’, ‘IAO’, ‘NO’, ‘CANONICAL’]
SPIN_MAT_TO_FILE
Save spin correlation matrix to file?
Type: bool
Default value: False
SPIN_PROJECT_FULL
Project solution in full diagonalization algorithm?
Type: bool
Default value: False
SPIN_TEST
Do test validity of correlation analysis
Type: bool
Default value: False
UNPAIRED_DENSITY
Compute unpaired electron density?
Type: bool
Default value: False
ASCI options#
ASCI_CDET
ASCI Max reference det
Type: int
Default value: 200
ASCI_E_CONVERGENCE
ASCI energy convergence threshold
Type: float
Default value: 1e-05
ASCI_PRESCREEN_THRESHOLD
ASCI prescreening threshold
Type: float
Default value: 1e-12
ASCI_TDET
ASCI Max det
Type: int
Default value: 2000
AVAS options#
AVAS
Form AVAS orbitals?
Type: bool
Default value: False
AVAS_CUTOFF
The eigenvalues of the overlap greater than this cutoff will be considered as active. If not equal to 1.0, it takes priority over cumulative cutoff selection.
Type: float
Default value: 1.0
AVAS_DIAGONALIZE
Diagonalize Socc and Svir?
Type: bool
Default value: True
AVAS_EVALS_THRESHOLD
Threshold smaller than which is considered as zero for an eigenvalue of the projected overlap.
Type: float
Default value: 1e-06
AVAS_NUM_ACTIVE
The total number of active orbitals. If not equal to 0, it takes priority over threshold-based selections.
Type: int
Default value: 0
AVAS_NUM_ACTIVE_OCC
The number of active occupied orbitals. If not equal to 0, it takes priority over cutoff-based selections and that based on the total number of active orbitals.
Type: int
Default value: 0
AVAS_NUM_ACTIVE_VIR
The number of active virtual orbitals. If not equal to 0, it takes priority over cutoff-based selections and that based on the total number of active orbitals.
Type: int
Default value: 0
AVAS_SIGMA
Cumulative cutoff to the eigenvalues of the overlap, which controls the size of the active space. This value is tested against (sum of active e.values) / (sum of total e.values)
Type: float
Default value: 0.98
Active Space Solver options#
AVG_STATE
A list of integer triplets that specify the irrep, multiplicity, and the number of states requested.Uses the format [[irrep1, multi1, nstates1], [irrep2, multi2, nstates2], …]
Type: gen_list
Default value: []
AVG_WEIGHT
A list of lists that specify the weights assigned to all the states requested with AVG_STATE [[w1_1, w1_2, …, w1_n], [w2_1, w2_2, …, w2_n], …]
Type: gen_list
Default value: []
DUMP_ACTIVE_WFN
Save CI wave function of ActiveSpaceSolver to disk
Type: bool
Default value: False
DUMP_TRANSITION_RDM
Dump transition reduced matrix into disk?
Type: bool
Default value: False
NROOT
The number of roots computed
Type: int
Default value: 1
PRINT_DIFFERENT_GAS_ONLY
Only calculate the transition dipole between states with different GAS occupations?
Type: bool
Default value: False
READ_ACTIVE_WFN_GUESS
Read CI wave function of ActiveSpaceSolver from disk
Type: bool
Default value: False
ROOT
The root selected for state-specific computations
Type: int
Default value: 0
S_TOLERANCE
The maximum deviation from the spin quantum number S tolerated.
Type: float
Default value: 0.25
TRANSITION_DIPOLES
Compute the transition dipole moments and oscillator strengths
Type: bool
Default value: False
CASSCF options#
CASSCF_ACTIVE_FROZEN_ORBITAL
A list of active orbitals to be frozen in the MCSCF optimization (in Pitzer order, zero based). Useful when doing core-excited state computations.
Type: int_list
Default value: []
CASSCF_CI_FREQ
How often to solve CI? < 1: do CI in the first macro iteration ONLY = n: do CI every n macro iteration
Type: int
Default value: 1
CASSCF_CI_SOLVER
The active space solver to use in CASSCF
Type: str
Default value: FCI
CASSCF_CI_STEP
Do a CAS step for every CASSCF_CI_FREQ
Type: bool
Default value: False
CASSCF_CI_STEP_START
When to start skipping CI steps
Type: int
Default value: -1
CASSCF_DEBUG_PRINTING
Enable debug printing if True
Type: bool
Default value: False
CASSCF_DIE_IF_NOT_CONVERGED
Stop Forte if MCSCF is not converged
Type: bool
Default value: True
CASSCF_DIIS_FREQ
How often to do DIIS extrapolation
Type: int
Default value: 1
CASSCF_DIIS_MAX_VEC
Maximum size of DIIS vectors for orbital rotations
Type: int
Default value: 8
CASSCF_DIIS_MIN_VEC
Minimum size of DIIS vectors for orbital rotations
Type: int
Default value: 3
CASSCF_DIIS_NORM
Do DIIS when the orbital gradient norm is below this value
Type: float
Default value: 0.001
CASSCF_DIIS_START
Iteration number to start adding error vectors (< 1 will not do DIIS)
Type: int
Default value: 15
CASSCF_DO_DIIS
Use DIIS in CASSCF orbital optimization
Type: bool
Default value: True
CASSCF_E_CONVERGENCE
The energy convergence criterion (two consecutive energies)
Type: float
Default value: 1e-08
CASSCF_FINAL_ORBITAL
Constraints for redundant orbital pairs at the end of macro iteration
Type: str
Default value: CANONICAL
Allowed values: [‘CANONICAL’, ‘NATURAL’, ‘UNSPECIFIED’]
CASSCF_G_CONVERGENCE
The orbital gradient convergence criterion (RMS of gradient vector)
Type: float
Default value: 1e-07
CASSCF_INTERNAL_ROT
Keep GASn-GASn orbital rotations if true
Type: bool
Default value: False
CASSCF_MAXITER
The maximum number of CASSCF macro iterations
Type: int
Default value: 100
CASSCF_MAX_ROTATION
Max value in orbital update vector
Type: float
Default value: 0.2
CASSCF_MICRO_MAXITER
The maximum number of CASSCF micro iterations
Type: int
Default value: 40
CASSCF_MICRO_MINITER
The minimum number of CASSCF micro iterations
Type: int
Default value: 6
CASSCF_MULTIPLICITY
- Multiplicity for the CASSCF solution (if different from multiplicity)
You should not use this if you are interested in having a CASSCF solution with the same multiplicitity as the DSRG-MRPT2
Type: int
Default value: 0
CASSCF_NO_ORBOPT
No orbital optimization if true
Type: bool
Default value: False
CASSCF_ORB_ORTHO_TRANS
Ways to compute the orthogonal transformation U from orbital rotation R
Type: str
Default value: CAYLEY
Allowed values: [‘CAYLEY’, ‘POWER’, ‘PADE’]
CASSCF_REFERENCE
Run a FCI followed by CASSCF computation?
Type: bool
Default value: False
CASSCF_SOSCF
Run a complete SOSCF (form full Hessian)?
Type: bool
Default value: False
CASSCF_ZERO_ROT
An array of MOs [[irrep1, mo1, mo2], [irrep2, mo3, mo4], …]
Type: gen_list
Default value: []
CPSCF_CONVERGENCE
Convergence criterion for CP-SCF equation
Type: float
Default value: 1e-08
CPSCF_MAXITER
Max iteration of solving coupled perturbed SCF equation
Type: int
Default value: 50
MONITOR_SA_SOLUTION
Monitor the CAS-CI solutions through iterations
Type: bool
Default value: False
OPTIMIZE_FROZEN_CORE
Ignore frozen core option and optimize orbitals?
Type: bool
Default value: False
ORB_ROTATION_ALGORITHM
Orbital rotation algorithm
Type: str
Default value: DIAGONAL
Allowed values: [‘DIAGONAL’, ‘AUGMENTED_HESSIAN’]
RESTRICTED_DOCC_JK
Use JK builder for restricted docc (EXPERT)?
Type: bool
Default value: True
CINO options#
CINO
Do a CINO computation?
Type: bool
Default value: False
CINO_AUTO
{ass frozen_docc, actice_docc, and restricted_docc?
Type: bool
Default value: False
CINO_NROOT
The number of roots computed
Type: int
Default value: 1
CINO_ROOTS_PER_IRREP
The number of excited states per irreducible representation
Type: int_list
Default value: []
CINO_THRESHOLD
The fraction of NOs to include in the active space
Type: float
Default value: 0.99
CINO_TYPE
The type of wave function.
Type: str
Default value: CIS
Allowed values: [‘CIS’, ‘CISD’]
DETCI options#
DETCI_CISD_NO_HF
Exclude HF determinant in active CID/CISD space
Type: bool
Default value: False
DETCI_PRINT_CIVEC
The printing threshold for CI vectors
Type: float
Default value: 0.05
DMRG options#
DMRG_PRINT_CORR
Whether or not to print the correlation functions after the DMRG calculation
Type: bool
Default value: False
DMRG_SWEEP_DVDSON_RTOL
The residual tolerances for the Davidson diagonalization during DMRG instructions
Type: float_list
Default value: []
DMRG_SWEEP_ENERGY_CONV
Energy convergence to stop an instruction during successive DMRG instructions
Type: float_list
Default value: []
DMRG_SWEEP_MAX_SWEEPS
Max number of sweeps to stop an instruction during successive DMRG instructions
Type: int_list
Default value: []
DMRG_SWEEP_NOISE_PREFAC
The noise prefactors for successive DMRG instructions
Type: float_list
Default value: []
DMRG_SWEEP_STATES
Number of reduced renormalized basis states kept during successive DMRG instructions
Type: int_list
Default value: []
DSRG options#
AO_DSRG_MRPT2
Do AO-DSRG-MRPT2 if true (not available)
Type: bool
Default value: False
CCVV_ALGORITHM
Algorithm to compute the CCVV term in DSRG-MRPT2 (only in three-dsrg-mrpt2 code)
Type: str
Default value: FLY_AMBIT
Allowed values: [‘CORE’, ‘FLY_AMBIT’, ‘FLY_LOOP’, ‘BATCH_CORE’, ‘BATCH_VIRTUAL’, ‘BATCH_CORE_GA’, ‘BATCH_VIRTUAL_GA’, ‘BATCH_VIRTUAL_MPI’, ‘BATCH_CORE_MPI’, ‘BATCH_CORE_REP’, ‘BATCH_VIRTUAL_REP’]
CCVV_BATCH_NUMBER
Batches for CCVV_ALGORITHM
Type: int
Default value: -1
CCVV_SOURCE
Definition of source operator: special treatment for the CCVV term
Type: str
Default value: NORMAL
Allowed values: [‘ZERO’, ‘NORMAL’]
CORR_LEVEL
Correlation level of MR-DSRG (used in mrdsrg code, LDSRG2_P3 and QDSRG2_P3 not implemented)
Type: str
Default value: PT2
Allowed values: [‘PT2’, ‘PT3’, ‘LDSRG2’, ‘LDSRG2_QC’, ‘LSRG2’, ‘SRG_PT2’, ‘QDSRG2’, ‘LDSRG2_P3’, ‘QDSRG2_P3’]
DSRGPT
Renormalize (if true) the integrals for purturbitive calculation (only in toy code mcsrgpt2)
Type: bool
Default value: True
DSRG_3RDM_ALGORITHM
Algorithm to compute 3-RDM contributions in fully contracted [H2, T2]
Type: str
Default value: EXPLICIT
Allowed values: [‘EXPLICIT’, ‘DIRECT’]
DSRG_DIIS_FREQ
Frequency of extrapolating error vectors for DSRG DIIS
Type: int
Default value: 1
DSRG_DIIS_MAX_VEC
Maximum size of DIIS vectors
Type: int
Default value: 8
DSRG_DIIS_MIN_VEC
Minimum size of DIIS vectors
Type: int
Default value: 3
DSRG_DIIS_START
Iteration cycle to start adding error vectors for DSRG DIIS (< 1 for not doing DIIS)
Type: int
Default value: 2
DSRG_DIPOLE
Compute (if true) DSRG dipole moments
Type: bool
Default value: False
DSRG_DUMP_AMPS
Dump converged amplitudes to the current directory
Type: bool
Default value: False
DSRG_DUMP_RELAXED_ENERGIES
Dump the energies after each reference relaxation step to JSON.
Type: bool
Default value: False
DSRG_HBAR_SEQ
Evaluate H_bar sequentially if true
Type: bool
Default value: False
DSRG_MAXITER
Max iterations for nonperturbative MR-DSRG amplitudes update
Type: int
Default value: 50
DSRG_MRPT2_DEBUG
Excssive printing for three-dsrg-mrpt2
Type: bool
Default value: False
DSRG_MRPT3_BATCHED
Force running the DSRG-MRPT3 code using the batched algorithm
Type: bool
Default value: False
DSRG_MULTI_STATE
- Multi-state DSRG options (MS and XMS recouple states after single-state computations)
State-average approach - SA_SUB: form H_MN = <M|Hbar|N>; M, N are CAS states of interest - SA_FULL: redo a CASCI
Multi-state approach (currently only for MRPT2) - MS: form 2nd-order Heff_MN = <M|H|N> + 0.5 * [<M|(T_M)^+ H|N> + <M|H T_N|N>] - XMS: rotate references such that <M|F|N> is diagonal before MS procedure
Type: str
Default value: SA_FULL
Allowed values: [‘SA_FULL’, ‘SA_SUB’, ‘MS’, ‘XMS’]
DSRG_NIVO
NIVO approximation: Omit tensor blocks with >= 3 virtual indices if true
Type: bool
Default value: False
DSRG_POWER
The power of the parameter s in the regularizer
Type: float
Default value: 2.0
DSRG_PT2_H0TH
Different Zeroth-order Hamiltonian of DSRG-MRPT (used in mrdsrg code)
Type: str
Default value: FDIAG
Allowed values: [‘FDIAG’, ‘FFULL’, ‘FDIAG_VACTV’, ‘FDIAG_VDIAG’]
DSRG_RDM_MS_AVG
Form Ms-averaged density if true
Type: bool
Default value: False
DSRG_READ_AMPS
Read initial amplitudes from the current directory
Type: bool
Default value: False
DSRG_RESTART_AMPS
Restart DSRG amplitudes from a previous step
Type: bool
Default value: True
DSRG_RSC_NCOMM
The maximum number of commutators in the recursive single commutator approximation
Type: int
Default value: 20
DSRG_RSC_THRESHOLD
The treshold for terminating the recursive single commutator approximation
Type: float
Default value: 1e-12
DSRG_S
The value of the DSRG flow parameter s
Type: float
Default value: 0.5
DSRG_T1_AMPS_GUESS
The initial guess of T1 amplitudes for nonperturbative DSRG methods
Type: str
Default value: PT2
Allowed values: [‘PT2’, ‘ZERO’]
DSRG_TRANS_TYPE
DSRG transformation type
Type: str
Default value: UNITARY
Allowed values: [‘UNITARY’, ‘CC’]
FORM_HBAR3
Form 3-body Hbar (only used in dsrg-mrpt2 with SA_SUB for testing)
Type: bool
Default value: False
FORM_MBAR3
Form 3-body mbar (only used in dsrg-mrpt2 for testing)
Type: bool
Default value: False
IGNORE_MEMORY_ERRORS
Continue running DSRG-MRPT3 even if memory exceeds
Type: bool
Default value: False
INTERNAL_AMP
Include internal amplitudes for VCIS/VCISD-DSRG acording to excitation level
Type: str
Default value: NONE
Allowed values: [‘NONE’, ‘SINGLES_DOUBLES’, ‘SINGLES’, ‘DOUBLES’]
INTERNAL_AMP_SELECT
Excitation types considered when internal amplitudes are included - Select only part of the asked internal amplitudes (IAs) in V-CIS/CISD
AUTO: all IAs that changes excitations (O->V; OO->VV, OO->OV, OV->VV)
ALL: all IAs (O->O, V->V, O->V; OO->OO, OV->OV, VV->VV, OO->VV, OO->OV, OV->VV)
OOVV: pure external (O->V; OO->VV)
Type: str
Default value: AUTO
Allowed values: [‘AUTO’, ‘ALL’, ‘OOVV’]
INTRUDER_TAMP
Threshold for amplitudes considered as intruders for printing
Type: float
Default value: 0.1
ISA_B
Intruder state avoidance parameter when use ISA to form amplitudes (only in toy code mcsrgpt2)
Type: float
Default value: 0.02
MAXITER_RELAX_REF
Max macro iterations for DSRG reference relaxation
Type: int
Default value: 15
NTAMP
Number of largest amplitudes printed in the summary
Type: int
Default value: 15
PRINT_1BODY_EVALS
Print eigenvalues of 1-body effective H
Type: bool
Default value: False
PRINT_DENOM2
Print (if true) (1 - exp(-2*s*D)) / D, renormalized denominators in DSRG-MRPT2
Type: bool
Default value: False
PRINT_TIME_PROFILE
Print detailed timings in dsrg-mrpt3
Type: bool
Default value: False
RELAX_E_CONVERGENCE
The energy relaxation convergence criterion
Type: float
Default value: 1e-08
RELAX_REF
Relax the reference for MR-DSRG
Type: str
Default value: NONE
Allowed values: [‘NONE’, ‘ONCE’, ‘TWICE’, ‘ITERATE’]
R_CONVERGENCE
Residue convergence criteria for amplitudes
Type: float
Default value: 1e-06
SMART_DSRG_S
Automatically adjust the flow parameter according to denominators
Type: str
Default value: DSRG_S
Allowed values: [‘DSRG_S’, ‘MIN_DELTA1’, ‘MAX_DELTA1’, ‘DAVG_MIN_DELTA1’, ‘DAVG_MAX_DELTA1’]
SOURCE
Source operator used in DSRG (AMP, EMP2, LAMP, LEMP2 only available in toy code mcsrgpt2)
Type: str
Default value: STANDARD
Allowed values: [‘STANDARD’, ‘LABS’, ‘DYSON’, ‘AMP’, ‘EMP2’, ‘LAMP’, ‘LEMP2’]
T1_AMP
The way of forming T1 amplitudes (only in toy code mcsrgpt2)
Type: str
Default value: DSRG
Allowed values: [‘DSRG’, ‘SRG’, ‘ZERO’]
TAYLOR_THRESHOLD
DSRG Taylor expansion threshold for small denominator
Type: int
Default value: 3
THREEPDC_ALGORITHM
Algorithm for evaluating 3-body cumulants in three-dsrg-mrpt2
Type: str
Default value: CORE
Allowed values: [‘CORE’, ‘BATCH’]
THREE_MRPT2_TIMINGS
Detailed printing (if true) in three-dsrg-mrpt2
Type: bool
Default value: False
T_ALGORITHM
The way of forming T amplitudes (DSRG_NOSEMI, SELEC, ISA only available in toy code mcsrgpt2)
Type: str
Default value: DSRG
Allowed values: [‘DSRG’, ‘DSRG_NOSEMI’, ‘SELEC’, ‘ISA’]
DWMS options#
DWMS_ALGORITHM
- DWMS algorithms:
SA: state average Hαβ = 0.5 * ( <α|Hbar(β)|β> + <β|Hbar(α)|α> )
XSA: extended state average (rotate Fαβ to a diagonal form)
MS: multi-state (single-state single-reference)
XMS: extended multi-state (single-state single-reference)
To Be Deprecated: - SH-0: separated diagonalizations, non-orthogonal final solutions - SH-1: separated diagonalizations, orthogonal final solutions
Type: str
Default value: SA
Allowed values: [‘MS’, ‘XMS’, ‘SA’, ‘XSA’, ‘SH-0’, ‘SH-1’]
DWMS_CORRLV
DWMS-DSRG-PT level
Type: str
Default value: PT2
Allowed values: [‘PT2’, ‘PT3’]
DWMS_DELTA_AMP
Consider (if true) amplitudes difference between states X(αβ) = A(β) - A(α) in SA algorithm, testing in non-DF DSRG-MRPT2
Type: bool
Default value: False
DWMS_E_CONVERGENCE
Energy convergence criteria for DWMS iteration
Type: float
Default value: 1e-07
DWMS_ITERATE
Iterative update the reference CI coefficients in SA algorithm, testing in non-DF DSRG-MRPT2
Type: bool
Default value: False
DWMS_MAXITER
Max number of iteration in the update of the reference CI coefficients in SA algorithm, testing in non-DF DSRG-MRPT2
Type: int
Default value: 10
DWMS_REFERENCE
- Energies to compute dynamic weights and CI vectors to do multi-state
CAS: CASCI energies and CI vectors PT2: SA-DSRG-PT2 energies and SA-DSRG-PT2/CASCI vectors PT3: SA-DSRG-PT3 energies and SA-DSRG-PT3/CASCI vectors PT2D: Diagonal SA-DSRG-PT2c effective Hamiltonian elements and original CASCI vectors
Type: str
Default value: CASCI
Allowed values: [‘CASCI’, ‘PT2’, ‘PT3’, ‘PT2D’]
DWMS_ZETA
Automatic Gaussian width cutoff for the density weights Weights of state α: Wi = exp(-ζ * (Eα - Ei)^2) / sum_j exp(-ζ * (Eα - Ej)^2)Energies (Eα, Ei, Ej) can be CASCI or SA-DSRG-PT2/3 energies.
Type: float
Default value: 0.0
Davidson-Liu options#
DL_COLLAPSE_PER_ROOT
The number of trial vector to retain after collapsing
Type: int
Default value: 2
DL_GUESS_SIZE
Set the number of determinants in the initial guess space for the DL solver
Type: int
Default value: 50
DL_MAXITER
The maximum number of Davidson-Liu iterations
Type: int
Default value: 100
DL_SUBSPACE_PER_ROOT
The maxim number of trial vectors
Type: int
Default value: 10
SIGMA_VECTOR_MAX_MEMORY
The maximum number of doubles stored in memory in the sigma vector algorithm
Type: int
Default value: 67108864
Embedding options#
EMBEDDING
Whether to perform embedding partition and projection
Type: bool
Default value: False
EMBEDDING_ADJUST_B_DOCC
Adjust number of occupied orbitals between A and B, +: move to B, -: move to A
Type: int
Default value: 0
EMBEDDING_ADJUST_B_UOCC
Adjust number of virtual orbitals between A and B, +: move to B, -: move to A
Type: int
Default value: 0
EMBEDDING_CUTOFF_METHOD
Cut off by: threshold ,cum_threshold or num_of_orbitals.
Type: str
Default value: THRESHOLD
EMBEDDING_REFERENCE
HF for any reference without active, CASSCF for any reference with an active space.
Type: str
Default value: CASSCF
EMBEDDING_SEMICANONICALIZE_ACTIVE
Perform semi-canonicalization on active space or not
Type: bool
Default value: True
EMBEDDING_SEMICANONICALIZE_FROZEN
Perform semi-canonicalization on frozen core/virtual space or not
Type: bool
Default value: True
EMBEDDING_THRESHOLD
Projector eigenvalue threshold for both simple and cumulative threshold
Type: float
Default value: 0.5
EMBEDDING_VIRTUAL_SPACE
Vitual space scheme
Type: str
Default value: ASET
Allowed values: [‘ASET’, ‘PAO’, ‘IAO’]
NUM_A_DOCC
Number of occupied orbitals in A fixed to this value when embedding method is num_of_orbitals
Type: int
Default value: 0
NUM_A_UOCC
Number of virtual orbitals in A fixed to this value when embedding method is num_of_orbitals
Type: int
Default value: 0
PAO_FIX_VIRTUAL_NUMBER
Enable this option will generate PAOs equivlent to ASET virtuals, instead of using threshold
Type: bool
Default value: False
PAO_THRESHOLD
Virtual space truncation threshold for PAO.
Type: float
Default value: 1e-08
FCI options#
FCI_TEST_RDMS
Test the FCI reduced density matrices?
Type: bool
Default value: False
NTRIAL_PER_ROOT
The number of trial guess vectors to generate per root
Type: int
Default value: 10
PRINT_NO
Print the NO from the rdm of FCI
Type: bool
Default value: False
FCIMO options#
FCIMO_ACTV_TYPE
The active space type
Type: str
Default value: COMPLETE
Allowed values: [‘COMPLETE’, ‘CIS’, ‘CISD’, ‘DOCI’]
FCIMO_CISD_NOHF
Ground state: HF; Excited states: no HF determinant in CISD space
Type: bool
Default value: True
FCIMO_IPEA
Generate IP/EA CIS/CISD space
Type: str
Default value: NONE
Allowed values: [‘NONE’, ‘IP’, ‘EA’]
FCIMO_PRINT_CIVEC
The printing threshold for CI vectors
Type: float
Default value: 0.05
GAS options#
GAS1MAX
The maximum number of electrons in GAS1 for different states
Type: int_list
Default value: []
GAS1MIN
The minimum number of electrons in GAS1 for different states
Type: int_list
Default value: []
GAS2MAX
The maximum number of electrons in GAS2 for different states
Type: int_list
Default value: []
GAS2MIN
The minimum number of electrons in GAS2 for different states
Type: int_list
Default value: []
GAS3MAX
The maximum number of electrons in GAS3 for different states
Type: int_list
Default value: []
GAS3MIN
The minimum number of electrons in GAS3 for different states
Type: int_list
Default value: []
GAS4MAX
The maximum number of electrons in GAS4 for different states
Type: int_list
Default value: []
GAS4MIN
The minimum number of electrons in GAS4 for different states
Type: int_list
Default value: []
GAS5MAX
The maximum number of electrons in GAS5 for different states
Type: int_list
Default value: []
GAS5MIN
The minimum number of electrons in GAS5 for different states
Type: int_list
Default value: []
GAS6MAX
The maximum number of electrons in GAS6 for different states
Type: int_list
Default value: []
GAS6MIN
The minimum number of electrons in GAS6 for different states
Type: int_list
Default value: []
Integrals options#
FCIDUMP_DOCC
The number of doubly occupied orbitals assumed for a FCIDUMP file. This information is used to build orbital energies.
Type: int_list
Default value: []
FCIDUMP_FILE
The file that stores the FCIDUMP integrals
Type: str
Default value: INTDUMP
FCIDUMP_SOCC
The number of singly occupied orbitals assumed for a FCIDUMP file. This information is used to build orbital energies.
Type: int_list
Default value: []
INT_TYPE
The type of molecular integrals used in a computation- CONVENTIONAL Conventional four-index two-electron integrals- DF Density fitted two-electron integrals- CHOLESKY Cholesky decomposed two-electron integrals- FCIDUMP Read integrals from a file in the FCIDUMP format
Type: str
Default value: CONVENTIONAL
Allowed values: [‘CONVENTIONAL’, ‘CHOLESKY’, ‘DF’, ‘DISKDF’, ‘FCIDUMP’]
PRINT_INTS
Print the one- and two-electron integrals?
Type: bool
Default value: False
Localize options#
LOCALIZE
The method used to localize the orbitals
Type: str
Default value: PIPEK_MEZEY
Allowed values: [‘PIPEK_MEZEY’, ‘BOYS’]
LOCALIZE_SPACE
Sets the orbital space for localization
Type: int_list
Default value: []
MO Space Info options#
ACTIVE
Number of active orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
FROZEN_DOCC
Number of frozen occupied orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
FROZEN_UOCC
Number of frozen unoccupied orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
GAS1
Number of GAS1 orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
GAS2
Number of GAS2 orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
GAS3
Number of GAS3 orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
GAS4
Number of GAS4 orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
GAS5
Number of GAS5 orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
GAS6
Number of GAS6 orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
RESTRICTED_DOCC
Number of restricted doubly occupied orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
RESTRICTED_UOCC
Number of restricted unoccupied orbitals per irrep (in Cotton order)
Type: int_list
Default value: []
ROTATE_MOS
An array of MOs to swap in the format [irrep, mo_1, mo_2, irrep, mo_3, mo_4]. Irrep and MOs are all 1-based (NOT 0-based)!
Type: int_list
Default value: []
MRCINO options#
MRCINO
Do a MRCINO computation?
Type: bool
Default value: False
MRCINO_AUTO
Allow the users to choosewhether pass frozen_doccactice_docc and restricted_doccor not
Type: bool
Default value: False
MRCINO_NROOT
The number of roots computed
Type: int
Default value: 1
MRCINO_ROOTS_PER_IRREP
The number of excited states per irreducible representation
Type: int_list
Default value: []
MRCINO_THRESHOLD
The fraction of NOs to include in the active space
Type: float
Default value: 0.99
MRCINO_TYPE
The type of wave function.
Type: str
Default value: CIS
Allowed values: [‘CIS’, ‘CISD’]
Old options#
BASIS
The primary basis set
Type: str
Default value:
BASIS_RELATIVISTIC
The basis set used to run relativistic computations
Type: str
Default value:
CHOLESKY_TOLERANCE
Tolerance for Cholesky integrals
Type: float
Default value: 1e-06
DF_BASIS_MP2
Auxiliary basis set for density fitting computations
Type: str
Default value:
DF_FITTING_CONDITION
Eigenvalue threshold for RI basis
Type: float
Default value: 1e-10
DF_INTS_IO
IO caching for CP corrections
Type: str
Default value: NONE
Allowed values: [‘NONE’, ‘SAVE’, ‘LOAD’]
DIIS_MAX_VECS
The maximum number of DIIS vectors
Type: int
Default value: 5
DIIS_MIN_VECS
The minimum number of DIIS vectors
Type: int
Default value: 2
INTS_TOLERANCE
Schwarz screening threshold
Type: float
Default value: 1e-12
MAXITER
The maximum number of iterations
Type: int
Default value: 100
MEMORY_SUMMARY
Print summary of memory
Type: bool
Default value: False
PT2NO_OCC_THRESHOLD
Occupancy smaller than which is considered as active
Type: float
Default value: 0.98
PT2NO_VIR_THRESHOLD
Occupancy greater than which is considered as active
Type: float
Default value: 0.02
NAT_ACT
Use Natural Orbitals to suggest active space?
Type: bool
Default value: False
NAT_ORBS_PRINT
View the natural orbitals with their symmetry information
Type: bool
Default value: False
REFERENCE
The SCF refernce type
Type: str
Default value:
SEMI_CANONICAL
Semicanonicalize orbitals for each elementary orbital space
Type: bool
Default value: True
SEMI_CANONICAL_MIX_ACTIVE
Treat all GAS orbitals together for semi-canonicalization
Type: bool
Default value: False
SEMI_CANONICAL_MIX_INACTIVE
Treat frozen and restricted orbitals together for semi-canonicalization
Type: bool
Default value: False
SRG_COMM
Select a modified commutator
Type: str
Default value: STANDARD
Allowed values: [‘STANDARD’, ‘FO’, ‘FO2’]
SRG_DT
The initial time step used by the ode solver
Type: float
Default value: 0.001
SRG_ODEINT
The integrator used to propagate the SRG equations
Type: str
Default value: FEHLBERG78
Allowed values: [‘DOPRI5’, ‘CASHKARP’, ‘FEHLBERG78’]
SRG_ODEINT_ABSERR
The absolute error tollerance for the ode solver
Type: float
Default value: 1e-12
SRG_ODEINT_RELERR
The absolute error tollerance for the ode solver
Type: float
Default value: 1e-12
SRG_SMAX
The end value of the integration parameter s
Type: float
Default value: 10.0
THREEPDC
The form of the three-particle density cumulant
Type: str
Default value: MK
Allowed values: [‘MK’, ‘MK_DECOMP’, ‘ZERO’]
TWOPDC
The form of the two-particle density cumulant
Type: str
Default value: MK
Allowed values: [‘MK’, ‘ZERO’]
USE_DMRGSCF
Use the older DMRGSCF algorithm?
Type: bool
Default value: False
PCI options#
PCI_ADAPTIVE_BETA
Use an adaptive time step?
Type: bool
Default value: False
PCI_CHEBYSHEV_ORDER
The order of Chebyshev truncation
Type: int
Default value: 5
PCI_COLINEAR_THRESHOLD
The minimum norm of orthogonal vector
Type: float
Default value: 1e-06
PCI_DL_COLLAPSE_PER_ROOT
The number of trial vector to retain after Davidson-Liu collapsing
Type: int
Default value: 2
PCI_DL_SUBSPACE_PER_ROOT
The maxim number of trial Davidson-Liu vectors
Type: int
Default value: 8
PCI_DYNAMIC_PRESCREENING
Use dynamic prescreening?
Type: bool
Default value: False
PCI_ENERGY_ESTIMATE_FREQ
Iterations in between variational estimation of the energy
Type: int
Default value: 1
PCI_ENERGY_ESTIMATE_THRESHOLD
The threshold with which we estimate the variational energy. Note that the final energy is always estimated exactly.
Type: float
Default value: 1e-06
PCI_EVAR_MAX_ERROR
The max allowed error for variational energy
Type: float
Default value: 0.0
PCI_E_CONVERGENCE
The energy convergence criterion
Type: float
Default value: 1e-08
PCI_FAST_EVAR
Use a fast (sparse) estimate of the energy?
Type: bool
Default value: False
PCI_FUNCTIONAL
The functional for determinant coupling importance evaluation
Type: str
Default value: MAX
Allowed values: [‘MAX’, ‘SUM’, ‘SQUARE’, ‘SQRT’, ‘SPECIFY-ORDER’]
PCI_FUNCTIONAL_ORDER
The functional order of PCI_FUNCTIONAL is SPECIFY-ORDER
Type: float
Default value: 1.0
PCI_GENERATOR
The propagation algorithm
Type: str
Default value: WALL-CHEBYSHEV
Allowed values: [‘LINEAR’, ‘QUADRATIC’, ‘CUBIC’, ‘QUARTIC’, ‘POWER’, ‘TROTTER’, ‘OLSEN’, ‘DAVIDSON’, ‘MITRUSHENKOV’, ‘EXP-CHEBYSHEV’, ‘WALL-CHEBYSHEV’, ‘CHEBYSHEV’, ‘LANCZOS’, ‘DL’]
PCI_GUESS_SPAWNING_THRESHOLD
The determinant importance threshold
Type: float
Default value: -1.0
PCI_INITIATOR_APPROX
Use initiator approximation?
Type: bool
Default value: False
PCI_INITIATOR_APPROX_FACTOR
The initiator approximation factor
Type: float
Default value: 1.0
PCI_KRYLOV_ORDER
The order of Krylov truncation
Type: int
Default value: 5
PCI_MAXBETA
The maximum value of beta
Type: float
Default value: 1000.0
PCI_MAX_DAVIDSON_ITER
The maximum value of Davidson generator iteration
Type: int
Default value: 12
PCI_MAX_GUESS_SIZE
The maximum number of determinants used to form the guess wave function
Type: int
Default value: 10000
PCI_NROOT
The number of roots computed
Type: int
Default value: 1
PCI_PERTURB_ANALYSIS
Do result perturbation analysis?
Type: bool
Default value: False
PCI_POST_DIAGONALIZE
Do a final diagonalization after convergence?
Type: bool
Default value: False
PCI_PRINT_FULL_WAVEFUNCTION
Print full wavefunction when finished?
Type: bool
Default value: False
PCI_REFERENCE_SPAWNING
Do spawning according to reference?
Type: bool
Default value: False
PCI_R_CONVERGENCE
The residual 2-norm convergence criterion
Type: float
Default value: 1.0
PCI_SCHWARZ_PRESCREENING
Use schwarz prescreening?
Type: bool
Default value: False
PCI_SIMPLE_PRESCREENING
Prescreen the spawning of excitations?
Type: bool
Default value: False
PCI_SPAWNING_THRESHOLD
The determinant importance threshold
Type: float
Default value: 0.001
PCI_STOP_HIGHER_NEW_LOW
Stop iteration when higher new low detected?
Type: bool
Default value: False
PCI_SYMM_APPROX_H
Use Symmetric Approximate Hamiltonian?
Type: bool
Default value: False
PCI_TAU
The time step in imaginary time (a.u.)
Type: float
Default value: 1.0
PCI_USE_INTER_NORM
Use intermediate normalization?
Type: bool
Default value: False
PCI_USE_SHIFT
Use a shift in the exponential?
Type: bool
Default value: False
PCI_VAR_ESTIMATE
Estimate variational energy during calculation?
Type: bool
Default value: False
PT2 options#
PT2_MAX_MEM
Maximum size of the determinant hash (GB)
Type: float
Default value: 1.0
SCI options#
SCI_CORE_EX
Use core excitation algorithm
Type: bool
Default value: False
SCI_DIRECT_RDMS
Computes RDMs without coupling lists?
Type: bool
Default value: False
SCI_ENFORCE_SPIN_COMPLETE
Enforce determinant spaces (P and Q) to be spin-complete?
Type: bool
Default value: True
SCI_ENFORCE_SPIN_COMPLETE_P
Enforce determinant space P to be spin-complete?
Type: bool
Default value: False
SCI_EXCITED_ALGORITHM
The selected CI excited state algorithm
Type: str
Default value: NONE
Allowed values: [‘AVERAGE’, ‘ROOT_ORTHOGONALIZE’, ‘ROOT_COMBINE’, ‘MULTISTATE’]
SCI_FIRST_ITER_ROOTS
Compute all roots on first iteration?
Type: bool
Default value: False
SCI_MAX_CYCLE
Maximum number of cycles
Type: int
Default value: 20
SCI_PREITERATIONS
Number of iterations to run SA-ACI before SS-ACI
Type: int
Default value: 0
SCI_PROJECT_OUT_SPIN_CONTAMINANTS
Project out spin contaminants in Davidson-Liu’s algorithm?
Type: bool
Default value: True
SCI_QUIET_MODE
Print during ACI procedure?
Type: bool
Default value: False
SCI_SAVE_FINAL_WFN
Save final wavefunction to file?
Type: bool
Default value: False
SCI_TEST_RDMS
Run test for the RDMs?
Type: bool
Default value: False