plugin_libfock¶
C-side Documentation¶
- CIS_AD_STATES (PLUGIN_FOCK)
Which states to save AD Matrices for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
- CIS_AMPLITUDE_CUTOFF (PLUGIN_FOCK)
Minimum singles amplitude to print in CIS analysis
- Type: double
- Default: 0.15
- CIS_DOPDM_STATES (PLUGIN_FOCK)
Which states to save AO difference OPDMs for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
- CIS_MEM_SAFETY_FACTOR (PLUGIN_FOCK)
Memory safety factor for allocating JK
- Type: double
- Default: 0.75
- CIS_NO_STATES (PLUGIN_FOCK)
Which states to save AO Natural Orbitals for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
- CIS_OPDM_STATES (PLUGIN_FOCK)
Which states to save AO OPDMs for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
- CIS_TOPDM_STATES (PLUGIN_FOCK)
Which states to save AO transition OPDMs for? * Positive - Singlets * Negative - Triplets *
- Type: array
- Default: No Default
- CPHF_MEM_SAFETY_FACTOR (PLUGIN_FOCK)
Memory safety factor for allocating JK
- Type: double
- Default: 0.75
- CPHF_TASKS (PLUGIN_FOCK)
Which tasks to run CPHF For * Valid choices: * -Polarizability *
- Type: array
- Default: No Default
- DEBUG (JK)
The amount of debug information printed to the output file
- Type: integer
- Default: 0
- DEBUG (PLUGIN_FOCK)
The amount of debug information printed to the output file
- Type: integer
- Default: 0
- DEBUG (SOLVER)
The amount of debug information printed to the output file
- Type: integer
- Default: 0
- DO_SINGLETS (PLUGIN_FOCK)
Do singlet states? Default true
- Type: boolean
- Default: true
- DO_TRIPLETS (PLUGIN_FOCK)
Do triplet states? Default true
- Type: boolean
- Default: true
- EXPLICIT_HAMILTONIAN (PLUGIN_FOCK)
Do explicit hamiltonian only?
- Type: boolean
- Default: false
- FITTING_ALGORITHM (JK)
Fitting algorithm (0 for old, 1 for new)
- Type: integer
- Default: 0
- FITTING_CONDITION (JK)
The maximum reciprocal condition allowed in the fitting metric
- Type: double
- Default: 1.0e-12
- MODULE (PLUGIN_FOCK)
What app to test?
- Type: string
- Possible Values: RCIS, RCPHF, RTDHF
- Default: RCIS
- OMP_N_THREAD (JK)
The maximum number of integral threads (0 for omp_get_max_threads())
- Type: integer
- Default: 0
- PRINT (JK)
The amount of information printed to the output file
- Type: integer
- Default: 1
- PRINT (PLUGIN_FOCK)
The amount of information printed to the output file
- Type: integer
- Default: 1
- PRINT (SOLVER)
The amount of information printed to the output file
- Type: integer
- Default: 1
- RI_BASIS_SCF (JK)
Auxiliary basis for SCF
- Type: string
- Default: No Default
- SCF_TYPE (JK)
SCF Type
- Type: string
- Possible Values: DIRECT, DF, GPUDF
- Default: DIRECT
- SCHWARZ_CUTOFF (JK)
The schwarz cutoff value
- Type: double
- Default: 1.0e-12
- SOLVER_CONVERGENCE (SOLVER)
Solver convergence threshold (max 2-norm). See the note at the beginning of Section ref{keywords}.
- Type: conv double
- Default: 1.0e-6
- SOLVER_MAX_SUBSPACE (SOLVER)
DL Solver maximum number of subspace vectors
- Type: integer
- Default: 6
- SOLVER_MAXITER (SOLVER)
Solver maximum iterations
- Type: integer
- Default: 100
- SOLVER_MIN_SUBSPACE (SOLVER)
DL Solver number of subspace vectors to collapse to
- Type: integer
- Default: 2
- SOLVER_N_GUESS (SOLVER)
DL Solver number of guesses
- Type: integer
- Default: 1
- SOLVER_N_ROOT (SOLVER)
DL Solver number of roots
- Type: integer
- Default: 1
- SOLVER_NORM (SOLVER)
DL Solver minimum corrector norm to add to subspace
- Type: double
- Default: 1.0e-6
- SOLVER_PRECONDITION (SOLVER)
CG Solver Jacobi precondition?
- Type: boolean
- Default: true
- TDHF_MEM_SAFETY_FACTOR (PLUGIN_FOCK)
Memory safety factor for allocating JK
- Type: double
- Default: 0.75