CPHF

General

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

EXPLICIT_HAMILTONIAN

Do explicit hamiltonian only?

MODULE

What app to test?

  • Type: string

  • Possible Values: RCPHF

  • Default: RCPHF

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, DFDIRJ+SNLINK, DFDIRJ+LINK, DFDIRJ+COSX

  • Default: DIRECT

SOLVER_CONVERGENCE

Solver convergence threshold (max 2-norm).

SOLVER_MAXITER

Solver maximum iterations

  • Type: integer

  • Default: 100

SOLVER_N_GUESS

DL Solver number of guesses

  • Type: integer

  • Default: 1

SOLVER_PRECONDITION

Solver precondition type

  • Type: string

  • Possible Values: SUBSPACE, JACOBI, NONE

  • Default: JACOBI