# 6.18.3 v2RDM Job Control

RDM_POSITIVITY
Indicates positivity conditions enforced in the v2RDM optimization.
TYPE:
STRING
DEFAULT:
DQG
OPTIONS:
DQG, Two-electron conditions DQGT1 Two-electron conditions plus the T1 partial three-electron conditions DQGT2 Two-electron conditions plus the T2 partial three-electron conditions DQGT1T2 Two-electron conditions plus the T1 and T2 partial three-electron conditions
RECOMMENDATION:
Use DQGT1T2 or DQGT2 for best accuracy, but such computations may become infeasible for large active spaces.

RDM_E_CONVERGENCE
The threshold for the primal-dual energy gap.
TYPE:
INTEGER
DEFAULT:
4
OPTIONS:
$N$ for a threshold of $10^{-N}$
RECOMMENDATION:

RDM_EPS_CONVERGENCE
The threshold for the error in the primal and dual constraints.
TYPE:
INTEGER
DEFAULT:
4
OPTIONS:
$N$ for a threshold of $10^{-N}$
RECOMMENDATION:

RDM_MAXITER
Maximum number of diagonalization steps in the BPSDP solver.
TYPE:
INTEGER
DEFAULT:
50000
OPTIONS:
$N>0$
RECOMMENDATION:
Increase for computations that are difficult to converge.

RDM_CG_CONVERGENCE
The minimum threshold for the conjugate gradient solver.
TYPE:
INTEGER
DEFAULT:
12
OPTIONS:
$N$ for a threshold of $10^{-N}$
RECOMMENDATION:
Should be at least (RDM_EPS_CONVERGENCE+2).

RDM_CG_MAXITER
Maximum number of iterations for each conjugate gradient computations in the BPSDP algorithm.
TYPE:
INTEGER
DEFAULT:
1000
OPTIONS:
$N>0$
RECOMMENDATION:
Use default unless problems arise.

RDM_TAU
Step-length parameter used in the BPSDP solver.
TYPE:
INTEGER
DEFAULT:
10
OPTIONS:
$N$ for a value of 0.1 * $N$
RECOMMENDATION:
RDM_TAU should range between 10 and 16 for $1.0\leq\tau\leq 1.6$.

RDM_MU_UPDATE_FREQUENCY
The number of v2RDM iterations after which the penalty parameter $\mu$ is updated.
TYPE:
INTEGER
DEFAULT:
200
OPTIONS:
$N>0$
RECOMMENDATION:
Change if convergence problems arise.

RDM_SOLVER
Indicates which solver to use for the v2RDM optimization.
TYPE:
STRING
DEFAULT:
VECTOR
OPTIONS:
VECTOR Picks the hand-tuned loop-based code. BLOCK_TENSOR Picks the libtensor-based code.
RECOMMENDATION:
Use the default.

RDM_CONSTRAIN_SPIN
Indicates if the spin-constraints are enforced.
TYPE:
BOOLEAN
DEFAULT:
TRUE
OPTIONS:
TRUE Enforce spin-constraints. FALSE Do not enforce spin-constraints.
RECOMMENDATION:
Use default.

RDM_OPTIMIZE_ORBITALS
Indicates if the molecular orbitals will be optimized.
TYPE:
BOOLEAN
DEFAULT:
TRUE
OPTIONS:
TRUE Optimize orbitals. FALSE Do not optimize orbitals.
RECOMMENDATION:
Use default unless all orbitals are active.

RDM_ORBOPT_FREQUENCY
The number of v2RDM iterations after which the orbital optimization routine is called.
TYPE:
INTEGER
DEFAULT:
500
OPTIONS:
$N>0$
RECOMMENDATION:
Use default unless convergence problems arise.

The threshold for the orbital gradient during orbital optimization.
TYPE:
INTEGER
DEFAULT:
4
OPTIONS:
$N$ for threshold of $10^{-N}$
RECOMMENDATION:

RDM_ORBOPT_ENERGY_CONVERGENCE
The threshold for energy convergence during orbital optimization.
TYPE:
INTEGER
DEFAULT:
8
OPTIONS:
$N$ for threshold of $10^{-N}$
RECOMMENDATION:

RDM_ORBOPT_MAXITER
The maximum number of orbital optimization steps each time the orbital optimization routine is called.
TYPE:
INTEGER
DEFAULT:
20
OPTIONS:
$N>0$
RECOMMENDATION:
Use default unless convergence problems arise.

RDM_PRINT
Controls the amount of printing.
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
0 Print minimal information. 1 Print information about all iterations.
RECOMMENDATION:
Use 1 to analyze convergence issues.