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?
Type: boolean
Default: false
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+COSX
Default: DIRECT
SOLVER_CONVERGENCE¶
Solver convergence threshold (max 2-norm).
Type: conv double
Default: 1.0e-6
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