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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

DO_TRIPLETS (PLUGIN_FOCK)

Do triplet states? Default true

EXPLICIT_HAMILTONIAN (PLUGIN_FOCK)

Do explicit hamiltonian only?

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}.

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?

TDHF_MEM_SAFETY_FACTOR (PLUGIN_FOCK)

Memory safety factor for allocating JK

  • Type: double
  • Default: 0.75

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