List of Forte options
ACI_ADD_AIMED_DEGENERATE
Add degenerate determinants not included in the aimed selection
Type: Boolean
Default value: True
ACI_ADD_EXTERNAL_EXCITATIONS
Adds external single excitations to the final wave function
Type: Boolean
Default value: False
ACI_ADD_SINGLES
Adds all active single excitations to the final wave function
Type: Boolean
Default value: False
ACI_APPROXIMATE_RDM
Approximate the RDMs
Type: Boolean
Default value: False
ACI_AVERAGE_OFFSET
Offset for state averaging
Type: Integer
Default value: 0
ACI_BATCHED_SCREENING
Control batched screeing
Type: Boolean
Default value: False
ACI_CONVERGENCE
ACI Convergence threshold
Type: Double
Default value: 0.000000
ACI_DIRECT_RDMS
Computes RDMs without coupling lists
Type: Boolean
Default value: False
ACI_ENFORCE_SPIN_COMPLETE
Enforce determinant spaces to be spin-complete
Type: Boolean
Default value: True
ACI_EXCITED_ALGORITHM
The excited state algorithm
Type: String
Default value: ROOT_ORTHOGONALIZE
ACI_EXTERNAL_EXCITATION_ORDER
Order of external excitations to add
Type: String
Default value: SINGLES
ACI_EXTERNAL_EXCITATION_TYPE
Type of external excitations to add
Type: String
Default value: ALL
ACI_EX_TYPE
Type of excited state to compute
Type: String
Default value: CONV
ACI_FIRST_ITER_ROOTS
Compute all roots on first iteration?
Type: Boolean
Default value: False
ACI_INITIAL_SPACE
The initial reference space
Type: String
Default value: CAS
ACI_LOW_MEM_SCREENING
Use low-memory screening algorithm
Type: Boolean
Default value: False
ACI_MAX_CYCLE
Maximum number of cycles
Type: Integer
Default value: 20
ACI_MAX_MEM
Sets max memory for batching algorithm (MB)
Type: Integer
Default value: 1000
ACI_MAX_RDM
Order of RDM to compute
Type: Integer
Default value: 1
ACI_MAX_RDM
Order of RDM to compute
Type: Integer
Default value: 1
ACI_MAX_RDM
Order of RDM to compute
Type: Integer
Default value: 1
ACI_NBATCH
Number of batches in screening
Type: Integer
Default value: 1
ACI_NFROZEN_CORE
Number of orbitals to freeze for core excitations
Type: Integer
Default value: 0
ACI_NO
Computes ACI natural orbitals
Type: Boolean
Default value: False
ACI_NO_THRESHOLD
Threshold for active space prediction
Type: Double
Default value: 0.020000
ACI_NROOT
Number of roots for ACI computation
Type: Integer
Default value: 1
ACI_N_AVERAGE
Number of roots to averag
Type: Integer
Default value: 1
ACI_PERTURB_SELECT
Type of energy selection
Type: Boolean
Default value: False
ACI_PQ_FUNCTION
Function for SA-ACI
Type: String
Default value: AVERAGE
ACI_PREITERATIONS
Number of iterations to run SA-ACI before SS-ACI
Type: Integer
Default value: 0
ACI_PRESCREEN_THRESHOLD
The SD space prescreening threshold
Type: Double
Default value: 0.000000
ACI_PRINT_NO
Print the natural orbitals
Type: Boolean
Default value: True
ACI_PRINT_REFS
Print the P space
Type: Boolean
Default value: False
ACI_PRINT_WEIGHTS
Print weights for active space prediction
Type: Boolean
Default value: False
ACI_PROJECT_OUT_SPIN_CONTAMINANTS
Project out spin contaminants in Davidson-Liu’s algorithm
Type: Boolean
Default value: True
ACI_QUIET_MODE
Print during ACI procedure
Type: Boolean
Default value: False
ACI_REF_RELAX
Do reference relaxation in ACI
Type: Boolean
Default value: False
ACI_RELAX_SIGMA
Sigma for reference relaxation
Type: Double
Default value: 0.010000
ACI_ROOT
Root for single-state computations
Type: Integer
Default value: 0
ACI_ROOTS_PER_CORE
Number of roots to compute per frozen occupation
Type: Integer
Default value: 1
ACI_SAVE_FINAL_WFN
Print final wavefunction to file
Type: Boolean
Default value: False
ACI_SCALE_SIGMA
Scales sigma in batched algorithm
Type: Double
Default value: 0.500000
ACI_SELECT_TYPE
The energy selection criteria
Type: String
Default value: AIMED_ENERGY
ACI_SIZE_CORRECTION
Perform size extensivity correction
Type: String
Default value:
ACI_SPIN_ANALYSIS
Do spin correlation analysis
Type: Boolean
Default value: False
ACI_SPIN_PROJECTION
Type of spin projection
Type: Integer
Default value: 0
ACI_SPIN_TOL
Tolerance for S^2 value
Type: Double
Default value: 0.020000
ACI_STREAMLINE_Q
Do streamlined algorithm
Type: Boolean
Default value: False
ACI_TEST_RDMS
Run test for the RDMs
Type: Boolean
Default value: False
ACTIVE_REF_TYPE
Initial guess for active space wave functions
Type: String
Default value: CAS
AO_DSRG_MRPT2
Do AO-DSRG-MRPT2 if true (not available)
Type: Boolean
Default value: False
AVAS_DIAGONALIZE
Allow the users to specifydiagonalization of Socc and SvirIt takes priority over thethreshold based selection.
Type: Boolean
Default value: True
AVAS_NUM_ACTIVE
Allows the user to specify the total number of active orbitals. It takes priority over the threshold based selection.
Type: Integer
Default value: 0
AVAS_NUM_ACTIVE_OCC
Allows the user to specify the number of active occupied orbitals. It takes priority over the threshold based selection.
Type: Integer
Default value: 0
AVAS_NUM_ACTIVE_VIR
Allows the user to specify the number of active occupied orbitals. It takes priority over the threshold based selection.
Type: Integer
Default value: 0
AVAS_SIGMA
Threshold that controls the size of the active space
Type: Double
Default value: 0.980000
CCVV_ALGORITHM
Algorithm to compute the CCVV term in DSRG-MRPT2 (only used in three-dsrg-mrpt2 code)
Type: String
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: Integer
Default value: -1
CCVV_SOURCE
Special treatment for the CCVV term in DSRG-MRPT2 (used in three-dsrg-mrpt2 code)
Type: String
Default value: NORMAL
Allowed values: ZERO, NORMAL
CHOLESKY_TOLERANCE
The tolerance for cholesky integrals
Type: Double
Default value: 0.000001
CINO
Do a CINO computation?
Type: Boolean
Default value: False
CINO_AUTO
Allow the users to choosewhether pass frozen_doccactice_docc and restricted_doccor not
Type: Boolean
Default value: False
CINO_NROOT
The number of roots computed
Type: Integer
Default value: 1
CINO_ROOTS_PER_IRREP
The number of excited states per irreducible representation
Type: Array
Default value: []
CINO_THRESHOLD
The fraction of NOs to include in the active space
Type: Double
Default value: 0.990000
CINO_TYPE
The type of wave function.
Type: String
Default value: CIS
Allowed values: CIS, CISD
CORR_LEVEL
Correlation level of MR-DSRG (used in mrdsrg code, LDSRG2_P3 and QDSRG2_P3 not implemented)
Type: String
Default value: PT2
Allowed values: PT2, PT3, LDSRG2, LDSRG2_QC, LSRG2, SRG_PT2, QDSRG2, LDSRG2_P3, QDSRG2_P3
DL_GUESS_SIZE
Set the initial guess space size for DL solver
Type: Integer
Default value: 100
DSRGPT
Renormalize (if true) the integrals (only used in toy code mcsrgpt2)
Type: Boolean
Default value: True
DSRG_DIPOLE
Compute (if true) DSRG dipole moments
Type: Boolean
Default value: False
DSRG_HBAR_SEQ
Evaluate H_bar sequentially if true
Type: Boolean
Default value: False
DSRG_MAXITER
Max iterations for MR-DSRG amplitudes update
Type: Integer
Default value: 50
DSRG_MRPT2_DEBUG
Excssive printing for three-dsrg-mrpt2
Type: Boolean
Default value: False
DSRG_MULTI_STATE
Multi-state DSRG options (MS and XMS recouple states after single-state computations)
Type: String
Default value: SA_FULL
Allowed values: SA_FULL, SA_SUB, MS, XMS
DSRG_OMIT_V3
Omit blocks with >= 3 virtual indices if true
Type: Boolean
Default value: False
DSRG_TRANS_TYPE
DSRG transformation type
Type: String
Default value: UNITARY
Allowed values: UNITARY, CC
DWMS_ALGORITHM
DWMS algorithms
Type: String
Default value: DWMS-0
Allowed values: DWMS-0, DWMS-1, DWMS-AVG0, DWMS-AVG1
DWMS_ZETA
Gaussian width cutoff for the density weights
Type: Double
Default value: 0.000000
ESNOS
Compute external single natural orbitals
Type: Boolean
Default value: False
ESNO_MAX_SIZE
Number of external orbitals to correlate
Type: Integer
Default value: 0
FCIMO_ACTV_TYPE
The active space type
Type: String
Default value: COMPLETE
Allowed values: COMPLETE, CIS, CISD, DOCI
FCIMO_CISD_NOHF
Ground state: HF; Excited states: no HF determinant in CISD space
Type: Boolean
Default value: True
FCIMO_IAO_ANALYSIS
Intrinsic atomic orbital analysis
Type: Boolean
Default value: False
FCIMO_IPEA
Generate IP/EA CIS/CISD space
Type: String
Default value: NONE
Allowed values: NONE, IP, EA
FCIMO_LOCALIZE_ACTV
Localize active orbitals before computation
Type: Boolean
Default value: False
FCIMO_PRINT_CIVEC
The printing threshold for CI vectors
Type: Double
Default value: 0.050000
FCI_MAXITER
Maximum number of iterations for FCI code
Type: Integer
Default value: 30
FCI_MAX_RDM
The number of trial guess vectors to generate per root
Type: Integer
Default value: 1
FCI_NROOT
The number of roots computed
Type: Integer
Default value: 1
FCI_NTRIAL_PER_ROOT
The number of trial guess vectors to generate per root
Type: Integer
Default value: 10
FCI_PRINT_NO
Print the NO from the rdm of FCI
Type: Boolean
Default value: False
FCI_ROOT
The root selected for state-specific computations
Type: Integer
Default value: 0
FCI_TEST_RDMS
Test the FCI reduced density matrices?
Type: Boolean
Default value: False
FORM_HBAR3
Form 3-body Hbar (only used in dsrg-mrpt2 with SA_SUB for testing)
Type: Boolean
Default value: False
FORM_MBAR3
Form 3-body mbar (only used in dsrg-mrpt2 for testing)
Type: Boolean
Default value: False
GAMMA
The reference space selection threshold
Type: Double
Default value: 1.000000
H0TH
Zeroth-order Hamiltonian of DSRG-MRPT (used in mrdsrg code)
Type: String
Default value: FDIAG
Allowed values: FDIAG, FFULL, FDIAG_VACTV, FDIAG_VDIAG
INTEGRAL_SCREENING
The screening for JK builds and DF libraries
Type: Double
Default value: 0.000000
INTERNAL_AMP
Include internal amplitudes for VCIS/VCISD-DSRG
Type: String
Default value: NONE
Allowed values: NONE, SINGLES_DOUBLES, SINGLES, DOUBLES
INTERNAL_AMP_SELECT
Excitation types considered when internal amplitudes are included
Type: String
Default value: AUTO
Allowed values: AUTO, ALL, OOVV
INTRUDER_TAMP
Threshold for amplitudes considered as intruders for warning
Type: Double
Default value: 0.100000
INT_TYPE
The integral type
Type: String
Default value: CONVENTIONAL
Allowed values: CONVENTIONAL, DF, CHOLESKY, DISKDF, DISTDF, ALL, OWNINTEGRALS
ISA_B
Intruder state avoidance parameter when use ISA to form amplitudes (only used in toy code mcsrgpt2)
Type: Double
Default value: 0.020000
JOB_TYPE
Specify the job type
Type: String
Default value: NONE
Allowed values: NONE, ACI, PCI, CAS, DMRG, SR-DSRG, SR-DSRG-ACI, SR-DSRG-PCI, TENSORSRG, TENSORSRG-CI, DSRG-MRPT2, DSRG-MRPT3, MR-DSRG-PT2, THREE-DSRG-MRPT2, SOMRDSRG, MRDSRG, MRDSRG_SO, CASSCF, ACTIVE-DSRGPT2, DWMS-DSRGPT2, DSRG_MRPT, TASKS, CC, NOJOB, DOCUMENTATION
MAXITER_RELAX_REF
Max macro iterations for DSRG reference relaxation
Type: Integer
Default value: 15
MINAO_BASIS
The basis used to define an orbital subspace
Type: String
Default value: STO-3G
MRCINO
Do a MRCINO computation?
Type: Boolean
Default value: False
MRCINO_AUTO
Allow the users to choosewhether pass frozen_doccactice_docc and restricted_doccor not
Type: Boolean
Default value: False
MRCINO_NROOT
The number of roots computed
Type: Integer
Default value: 1
MRCINO_ROOTS_PER_IRREP
The number of excited states per irreducible representation
Type: Array
Default value: []
MRCINO_THRESHOLD
The fraction of NOs to include in the active space
Type: Double
Default value: 0.990000
MRCINO_TYPE
The type of wave function.
Type: String
Default value: CIS
Allowed values: CIS, CISD
MRPT2
Compute full PT2 energy
Type: Boolean
Default value: False
MS
Projection of spin onto the z axis
Type: Double
Default value: 0.000000
NTAMP
Number of amplitudes printed in the summary
Type: Integer
Default value: 15
N_GUESS_VEC
Number of guess vectors for Sparse CI solver
Type: Integer
Default value: 10
PCI_ADAPTIVE_BETA
Use an adaptive time step?
Type: Boolean
Default value: False
PCI_CHEBYSHEV_ORDER
The order of Chebyshev truncation
Type: Integer
Default value: 5
PCI_COLINEAR_THRESHOLD
The minimum norm of orthogonal vector
Type: Double
Default value: 0.000001
PCI_DL_COLLAPSE_PER_ROOT
The number of trial vector to retain after Davidson-Liu collapsing
Type: Integer
Default value: 2
PCI_DL_SUBSPACE_PER_ROOT
The maxim number of trial Davidson-Liu vectors
Type: Integer
Default value: 8
PCI_DYNAMIC_PRESCREENING
Use dynamic prescreening
Type: Boolean
Default value: False
PCI_ENERGY_ESTIMATE_FREQ
Iterations in between variational estimation of the energy
Type: Integer
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: Double
Default value: 0.000001
PCI_EVAR_MAX_ERROR
The max allowed error for variational energy
Type: Double
Default value: 0.000000
PCI_E_CONVERGENCE
The energy convergence criterion
Type: Double
Default value: 0.000000
PCI_FAST_EVAR
Use a fast (sparse) estimate of the energy
Type: Boolean
Default value: False
PCI_FUNCTIONAL
The functional for determinant coupling importance evaluation
Type: String
Default value: MAX
Allowed values: MAX, SUM, SQUARE, SQRT, SPECIFY-ORDER
PCI_FUNCTIONAL_ORDER
The functional order of PCI_FUNCTIONAL is SPECIFY-ORDER
Type: Double
Default value: 1.000000
PCI_GENERATOR
The propagation algorithm
Type: String
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: Double
Default value: -1.000000
PCI_INITIATOR_APPROX
Use initiator approximation
Type: Boolean
Default value: False
PCI_INITIATOR_APPROX_FACTOR
The initiator approximation factor
Type: Double
Default value: 1.000000
PCI_KRYLOV_ORDER
The order of Krylov truncation
Type: Integer
Default value: 5
PCI_MAXBETA
The maximum value of beta
Type: Double
Default value: 1000.000000
PCI_MAX_DAVIDSON_ITER
The maximum value of Davidson generator iteration
Type: Integer
Default value: 12
PCI_MAX_GUESS_SIZE
The maximum number of determinants used to form the guess wave function
Type: Double
Default value: 10000.000000
PCI_NROOT
The number of roots computed
Type: Integer
Default value: 1
PCI_PERTURB_ANALYSIS
Do result perturbation analysis
Type: Boolean
Default value: False
PCI_POST_DIAGONALIZE
Do a post diagonalization?
Type: Boolean
Default value: False
PCI_PRINT_FULL_WAVEFUNCTION
Print full wavefunction when finish
Type: Boolean
Default value: False
PCI_REFERENCE_SPAWNING
Do spawning according to reference
Type: Boolean
Default value: False
PCI_SCHWARZ_PRESCREENING
Use schwarz prescreening
Type: Boolean
Default value: False
PCI_SIMPLE_PRESCREENING
Prescreen the spawning of excitations
Type: Boolean
Default value: False
PCI_SPAWNING_THRESHOLD
The determinant importance threshold
Type: Double
Default value: 0.001000
PCI_STOP_HIGHER_NEW_LOW
Stop iteration when higher new low detected
Type: Boolean
Default value: False
PCI_SYMM_APPROX_H
Use Symmetric Approximate Hamiltonian
Type: Boolean
Default value: False
PCI_TAU
The time step in imaginary time (a.u.)
Type: Double
Default value: 1.000000
PCI_USE_INTER_NORM
Use intermediate normalization
Type: Boolean
Default value: False
PCI_USE_SHIFT
Use a shift in the exponential
Type: Boolean
Default value: False
PCI_VAR_ESTIMATE
Estimate variational energy during calculation
Type: Boolean
Default value: False
PI_ACTIVE_SPACE
Active space type
Type: Boolean
Default value: False
PRINT_1BODY_EVALS
Print eigenvalues of 1-body effective H
Type: Boolean
Default value: False
PRINT_DENOM2
Print (if true) renormalized denominators in DSRG-MRPT2
Type: Boolean
Default value: False
PRINT_IAOS
Print IAOs
Type: Boolean
Default value: True
PRINT_INTS
Print the one- and two-electron integrals?
Type: Boolean
Default value: False
PRINT_TIME_PROFILE
Print detailed timings in dsrg-mrpt3
Type: Boolean
Default value: False
PT2_MAX_MEM
Maximum size of the determinant hash (GB)
Type: Double
Default value: 1.000000
RELAX_REF
Relax the reference for MR-DSRG (used in dsrg-mrpt2/3, mrdsrg)
Type: String
Default value: NONE
Allowed values: NONE, ONCE, TWICE, ITERATE
R_CONVERGENCE
Convergence criteria for amplitudes
Type: Double
Default value: 0.000001
SAVE_FINAL_WFN
Save the final wavefunction to a file
Type: Boolean
Default value: False
SIGMA
The energy selection threshold
Type: Double
Default value: 0.010000
SMART_DSRG_S
Automatic adjust the flow parameter according to denominators
Type: String
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: String
Default value: STANDARD
Allowed values: STANDARD, LABS, DYSON, AMP, EMP2, LAMP, LEMP2
SPIN_BASIS
Basis for spin analysis
Type: String
Default value: LOCAL
SPIN_MAT_TO_FILE
Save spin correlation matrix to file
Type: Boolean
Default value: False
SPIN_PROJECT_FULL
Project solution in full diagonalization algorithm
Type: Boolean
Default value: False
SUBSPACE
A list of orbital subspaces
Type: Array
Default value: []
T1_AMP
The way of forming T1 amplitudes (used in toy code mcsrgpt2)
Type: String
Default value: DSRG
Allowed values: DSRG, SRG, ZERO
TAYLOR_THRESHOLD
Taylor expansion threshold for small denominator
Type: Integer
Default value: 3
THREEPDC_ALGORITHM
Algorithm for evaluating 3-body cumulants in three-dsrg-mrpt2
Type: String
Default value: CORE
Allowed values: CORE, BATCH
THREE_MRPT2_TIMINGS
Detailed printing (if true) in three-dsrg-mrpt2
Type: Boolean
Default value: False
T_ALGORITHM
The way of forming amplitudes (DSRG_NOSEMI, SELEC, ISA only available in toy code mcsrgpt2)
Type: String
Default value: DSRG
Allowed values: DSRG, DSRG_NOSEMI, SELEC, ISA
UNPAIRED_DENSITY
Compute unpaired electron density
Type: Boolean
Default value: False