CPHF¶
Performs second order Moller-Plesset perturbation theory (MP2) computations. This code can// compute RHF/ROHF/UHF energies, and RHF gradient/property computations. However, given the small errors introduced,// we recommend using the new density fitted MP2 codes instead, which are much more efficient.
General¶
CACHELEVEL¶
The amount of cacheing of data to perform
- Type: integer
- Default: 2
CACHETYPE¶
The criterion used to retain/release cached data
- Type: string
- Possible Values: LRU, LOW
- Default: LRU
CIS_AD_STATES¶
Which states to save AD Matrices for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
CIS_AMPLITUDE_CUTOFF¶
Minimum singles amplitude to print in CIS analysis
- Type: double
- Default: 0.15
CIS_DOPDM_STATES¶
Which states to save AO difference OPDMs for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
CIS_MEM_SAFETY_FACTOR¶
Memory safety factor for allocating JK
- Type: double
- Default: 0.75
CIS_NO_STATES¶
Which states to save AO Natural Orbitals for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
CIS_OPDM_STATES¶
Which states to save AO OPDMs for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
CIS_TOPDM_STATES¶
Which states to save AO transition OPDMs for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
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
FITTING_ALGORITHM¶
Fitting algorithm (0 for old, 1 for new)
- Type: integer
- Default: 0
FITTING_CONDITION¶
The maximum reciprocal condition allowed in the fitting metric
- Type: double
- Default: 1.0e-12
MODULE¶
What app to test?
- Type: string
- Possible Values: RCIS, RCPHF, RTDHF, RCPKS, RTDA, RTDDFT
- Default: RCIS
MP2_OS_SCALE¶
The scale factor used for opposite-spin pairs in SCS computations
- Type: double
- Default: 6.0/5.0
MP2_SS_SCALE¶
The scale factor used for same-spin pairs in SCS computations
- Type: double
- Default: 1.0/3.0
MP2_TYPE¶
What algorithm to use for the MP2 computation
- Type: string
- Possible Values: DF, CONV
- Default: DF
OMP_N_THREAD¶
The maximum number of integral threads (0 for omp_get_max_threads())
- Type: integer
- Default: 0
OPDM_RELAX¶
Do add relaxation terms to the one particle density matrix, for properties?
- Type: boolean
- Default: false
SCHWARZ_CUTOFF¶
The schwarz cutoff value
- Type: double
- Default: 1.0e-12
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 precondtion 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
TDHF_MEM_SAFETY_FACTOR¶
Memory safety factor for allocating JK
- Type: double
- Default: 0.75