CPHF

General

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

DEBUG

The amount of debug information printed to the output file

  • Type: integer
  • Default: 0

DF_BASIS_SCF

Auxiliary basis for SCF

  • Type: string
  • Possible Values: basis string
  • Default: No Default

DO_QQR_SIEVE

Do we do the QQR integral sieve of Maurer et al. When false, just uses * the Schwarz sieve.

DO_SINGLETS

Do singlet states? Default true

DO_TRIPLETS

Do triplet states? Default true

EXPLICIT_HAMILTONIAN

Do explicit hamiltonian only?

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

INDEPENDENT_J_TYPE

JK Independent options

  • Type: string
  • Possible Values: DIRECT_SCREENING
  • Default: DIRECT_SCREENING

MODULE

What app to test?

  • Type: string
  • Possible Values: RCIS, RCPHF, RTDHF, RCPKS, RTDA, RTDDFT
  • Default: RCIS

OMP_N_THREAD

The maximum number of integral threads (0 for Process::environment.get_n_threads())

  • Type: integer
  • Default: 0

PRINT

The amount of information printed to the output file

  • Type: integer
  • Default: 1

SCF_TYPE

SCF Type

  • Type: string
  • Possible Values: DIRECT, DF, PK, OUT_OF_CORE, PS, INDEPENDENT, GTFOCK
  • Default: DIRECT

SCHWARZ_CUTOFF

The schwarz cutoff value

  • Type: double
  • Default: 1.0e-12

SOLVER_CONVERGENCE

Solver convergence threshold (max 2-norm).

SOLVER_EXACT_DIAGONAL

Solver exact diagonal or eigenvalue difference?

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