CPHF¶
General¶
CIS_AMPLITUDE_CUTOFF¶
Minimum singles amplitude to print in CIS analysis
- Type: double
- Default: 0.15
CPHF_MEM_SAFETY_FACTOR¶
Memory safety factor for allocating JK
- Type: double
- Default: 0.75
CPHF_TASKS¶
Which tasks to run CPHF For * Valid choices: * -Polarizability *
- Type: array
- Default: No Default
DF_BASIS_SCF¶
Auxiliary basis for SCF
- Type: string
- Possible Values: basis string
- Default: No Default
DO_SINGLETS¶
Do singlet states? Default true
- Type: boolean
- Default: true
DO_TRIPLETS¶
Do triplet states? Default true
- Type: boolean
- Default: true
EXPLICIT_HAMILTONIAN¶
Do explicit hamiltonian only?
- Type: boolean
- Default: false
MODULE¶
What app to test?
- Type: string
- Possible Values: RCIS, RCPHF, RTDHF, RCPKS, RTDA, RTDDFT
- Default: RCIS
SCF_TYPE¶
SCF Type
- Type: string
- Possible Values: DIRECT, DF, PK, OUT_OF_CORE, PS, INDEPENDENT, GTFOCK
- Default: DIRECT
SOLVER_CONVERGENCE¶
Solver convergence threshold (max 2-norm).
- Type: conv double
- Default: 1.0e-6
SOLVER_EXACT_DIAGONAL¶
Solver exact diagonal or eigenvalue difference?
- Type: boolean
- Default: false
SOLVER_MAXITER¶
Solver maximum iterations
- Type: integer
- Default: 100
SOLVER_MAX_SUBSPACE¶
DL Solver maximum number of subspace vectors
- Type: integer
- Default: 6
SOLVER_MIN_SUBSPACE¶
DL Solver number of subspace vectors to collapse to
- Type: integer
- Default: 2
SOLVER_NORM¶
DL Solver minimum corrector norm to add to subspace
- Type: double
- Default: 1.0e-6
SOLVER_N_GUESS¶
DL Solver number of guesses
- Type: integer
- Default: 1
SOLVER_N_ROOT¶
DL Solver number of roots
- Type: integer
- Default: 1
SOLVER_PRECONDITION¶
Solver precondition type
- Type: string
- Possible Values: SUBSPACE, JACOBI, NONE
- Default: JACOBI
SOLVER_PRECONDITION_MAXITER¶
Solver precondition max steps
- Type: integer
- Default: 1
SOLVER_PRECONDITION_STEPS¶
Solver precondition step type
- Type: string
- Possible Values: CONSTANT, TRIANGULAR
- Default: TRIANGULAR
SOLVER_QUANTITY¶
Solver residue or eigenvector delta
- Type: string
- Possible Values: EIGENVECTOR, RESIDUAL
- Default: RESIDUAL
SOLVER_TYPE¶
Solver type (for interchangeable solvers)
- Type: string
- Possible Values: DL, RAYLEIGH
- Default: DL
